Molecule DSViewer 3D 0 30 31 0 0 0 0 0 0 0 0999 V2000 -2.0182 -3.7622 0.1162 C 0 0 0 0 0 0 0 0 0 1 0.7288 -3.4895 -0.5525 O 0 0 0 0 0 0 0 0 0 2 -0.3114 2.2258 2.2309 C 0 0 0 0 0 0 0 0 0 3 1.8636 1.0188 -2.2046 C 0 0 0 0 0 0 0 0 0 4 -2.0403 -1.2776 0.3913 C 0 0 0 0 0 0 0 0 0 5 -1.3952 -0.0371 0.3731 C 0 0 0 0 0 0 0 0 0 6 -1.3374 -2.4470 0.0782 C 0 0 0 0 0 0 0 0 0 7 -0.0389 0.0471 0.0416 C 0 0 0 0 0 0 0 0 0 8 0.0210 -2.3585 -0.2450 C 0 0 0 0 0 0 0 0 0 9 0.6701 -1.1189 -0.2676 C 0 0 0 0 0 0 0 0 0 10 0.6168 1.3123 0.0194 N 0 0 0 0 0 0 0 0 0 11 1.5085 1.7591 -0.9591 C 0 0 0 0 0 0 0 0 0 12 0.4822 2.3257 0.9717 C 0 0 0 0 0 0 0 0 0 13 1.9254 3.0290 -0.6101 C 0 0 0 0 0 0 0 0 0 14 1.2767 3.3867 0.5825 C 0 0 0 0 0 0 0 0 0 15 -3.3310 -3.6238 -0.1755 O 0 0 0 0 0 0 0 0 0 16 -1.4718 -4.8265 0.3485 O 0 0 0 0 0 0 0 0 0 17 1.6475 -3.2418 -0.7537 H 0 0 0 0 0 0 0 0 0 18 -0.2492 1.2272 2.6734 H 0 0 0 0 0 0 0 0 0 19 -1.3598 2.4801 2.0500 H 0 0 0 0 0 0 0 0 0 20 0.0709 2.9298 2.9786 H 0 0 0 0 0 0 0 0 0 21 2.6792 0.3141 -2.0182 H 0 0 0 0 0 0 0 0 0 22 2.2050 1.7163 -2.9778 H 0 0 0 0 0 0 0 0 0 23 1.0048 0.4816 -2.6180 H 0 0 0 0 0 0 0 0 0 24 -3.0940 -1.3054 0.6574 H 0 0 0 0 0 0 0 0 0 25 -1.9875 0.8484 0.5832 H 0 0 0 0 0 0 0 0 0 26 1.7333 -1.0864 -0.4868 H 0 0 0 0 0 0 0 0 0 27 2.6133 3.6393 -1.1794 H 0 0 0 0 0 0 0 0 0 28 1.3880 4.3158 1.1248 H 0 0 0 0 0 0 0 0 0 29 -3.8003 -4.4852 -0.1702 H 0 0 0 0 0 0 0 0 0 30 1 7 1 0 0 0 1 16 1 0 0 0 1 17 2 0 0 0 2 9 1 0 0 0 2 18 1 0 0 0 3 13 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 5 2 0 0 0 6 26 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 8 11 1 0 0 0 9 7 2 0 0 0 10 8 2 0 0 0 10 9 1 0 0 0 10 27 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 14 12 2 0 0 0 14 28 1 0 0 0 15 13 2 0 0 0 15 14 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > 1 > 1 > 0 > 55.4535 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.9601 -3.7905 -0.1987 C 0 0 0.3764 -3.3184 1.3459 O 0 0 0.9918 1.4424 2.4874 C 0 0 0.5790 1.7925 -2.5691 C 0 0 -1.8034 -1.3929 -0.8886 C 0 0 -1.1675 -0.1479 -0.8569 C 0 0 -1.2956 -2.4674 -0.1488 C 0 0 -0.0160 0.0358 -0.0845 C 0 0 -0.1391 -2.2808 0.6161 C 0 0 0.4989 -1.0358 0.6535 C 0 0 0.6292 1.3062 -0.0497 N 0 0 0.8751 2.1345 -1.1475 C 0 0 1.1277 1.9441 1.0890 C 0 0 1.5126 3.2718 -0.6909 C 0 0 1.6822 3.1471 0.6972 C 0 0 -3.2857 -3.6458 -0.4211 O 0 0 -1.4011 -4.8608 -0.0343 O 0 0 1.1710 -3.0103 1.8144 H 0 0 1.7971 0.7426 2.7287 H 0 0 0.0252 0.9578 2.6542 H 0 0 1.0578 2.2739 3.1981 H 0 0 0.7627 0.7349 -2.7804 H 0 0 1.2249 2.3685 -3.2415 H 0 0 -0.4563 2.0404 -2.8203 H 0 0 -2.6938 -1.5001 -1.5030 H 0 0 -1.6176 0.6685 -1.4136 H 0 0 1.4150 -0.9316 1.2274 H 0 0 1.8396 4.0960 -1.3103 H 0 0 2.1416 3.8685 1.3592 H 0 0 -3.7499 -4.5098 -0.4441 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 2 > 2e-005 > 55.45356 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.4814 -4.0030 0.0217 C 0 0 -3.0689 -1.6710 0.6832 O 0 0 -0.2873 2.1058 2.1857 C 0 0 1.9870 1.0636 -2.2417 C 0 0 0.3830 -2.4382 -0.2950 C 0 0 0.9364 -1.1550 -0.3137 C 0 0 -0.9678 -2.6193 0.0174 C 0 0 0.1443 -0.0426 -0.0086 C 0 0 -1.7556 -1.5084 0.3342 C 0 0 -1.2051 -0.2223 0.3185 C 0 0 0.7105 1.2654 -0.0247 N 0 0 1.5736 1.7756 -0.9977 C 0 0 0.5012 2.2645 0.9293 C 0 0 1.8973 3.0714 -0.6453 C 0 0 1.2196 3.3800 0.5449 C 0 0 -2.7195 -4.0518 -0.5148 O 0 0 -0.8447 -4.9703 0.4024 O 0 0 -3.4543 -0.7991 0.8760 H 0 0 -0.1589 1.1119 2.6247 H 0 0 -1.3500 2.2891 2.0027 H 0 0 0.0444 2.8310 2.9372 H 0 0 2.8469 0.4151 -2.0504 H 0 0 2.2864 1.7842 -3.0111 H 0 0 1.1694 0.4708 -2.6623 H 0 0 1.0211 -3.2871 -0.5287 H 0 0 1.9966 -1.0595 -0.5278 H 0 0 -1.8487 0.6273 0.5273 H 0 0 2.5430 3.7299 -1.2103 H 0 0 1.2626 4.3136 1.0893 H 0 0 -3.0692 -4.9678 -0.5486 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 3 > 0.46281 > 55.91635 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.7458 -3.8765 0.3456 C 0 0 -0.8685 -2.7313 -2.1688 O 0 0 -0.9814 2.4991 1.6029 C 0 0 2.5984 0.7100 -1.5347 C 0 0 -0.9223 -1.8097 1.3822 C 0 0 -0.3366 -0.5421 1.3278 C 0 0 -1.1256 -2.5440 0.2097 C 0 0 0.0610 -0.0027 0.0994 C 0 0 -0.7163 -2.0096 -1.0159 C 0 0 -0.1278 -0.7415 -1.0746 C 0 0 0.6609 1.2892 0.0457 N 0 0 1.7791 1.6466 -0.7118 C 0 0 0.2347 2.4228 0.7424 C 0 0 2.0343 2.9863 -0.4917 C 0 0 1.0830 3.4651 0.4230 C 0 0 -2.6193 -4.0992 -0.6597 O 0 0 -1.5381 -4.6389 1.2738 O 0 0 -0.5243 -2.2107 -2.9146 H 0 0 -0.7604 2.1572 2.6182 H 0 0 -1.8084 1.9123 1.1923 H 0 0 -1.3314 3.5349 1.6763 H 0 0 2.6964 -0.2706 -1.0596 H 0 0 3.6127 1.1042 -1.6633 H 0 0 2.1664 0.5905 -2.5324 H 0 0 -1.2164 -2.2092 2.3499 H 0 0 -0.1652 -0.0184 2.2634 H 0 0 0.1425 -0.3322 -2.0436 H 0 0 2.8448 3.5490 -0.9348 H 0 0 1.0018 4.4751 0.8014 H 0 0 -3.0652 -4.9686 -0.5727 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 4 > 0.46302 > 55.91656 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.5521 -3.9739 -0.1525 C 0 0 -3.1651 -1.5189 0.3359 O 0 0 -0.4105 2.1055 2.1216 C 0 0 2.1545 1.0523 -2.1417 C 0 0 0.3447 -2.4330 -0.3476 C 0 0 0.9243 -1.1613 -0.3196 C 0 0 -1.0240 -2.5949 -0.1054 C 0 0 0.1380 -0.0361 -0.0519 C 0 0 -1.8111 -1.4654 0.1452 C 0 0 -1.2335 -0.1920 0.1789 C 0 0 0.7280 1.2610 -0.0183 N 0 0 1.6674 1.7618 -0.9232 C 0 0 0.4697 2.2573 0.9267 C 0 0 1.9900 3.0482 -0.5369 C 0 0 1.2354 3.3611 0.6048 C 0 0 -2.5320 -4.1385 0.7617 O 0 0 -1.1216 -4.8526 -0.8796 O 0 0 -3.4621 -2.4397 0.2489 H 0 0 -0.1223 2.8208 2.9002 H 0 0 -0.3309 1.1072 2.5620 H 0 0 -1.4539 2.3082 1.8631 H 0 0 2.5191 1.7735 -2.8819 H 0 0 2.9879 0.3875 -1.8966 H 0 0 1.3584 0.4772 -2.6238 H 0 0 0.9831 -3.2917 -0.5424 H 0 0 1.9975 -1.0868 -0.4661 H 0 0 -1.8789 0.6677 0.3371 H 0 0 2.6866 3.6982 -1.0489 H 0 0 1.2573 4.2895 1.1592 H 0 0 -2.8788 -5.0561 0.7671 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 5 > 0.49888 > 55.95242 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.9343 -3.7959 -0.2782 C 0 0 0.2985 -3.2933 1.4727 O 0 0 0.7548 1.5309 2.5043 C 0 0 0.8409 1.6711 -2.5785 C 0 0 -1.6786 -1.4643 -1.0135 C 0 0 -1.0562 -0.2139 -0.9710 C 0 0 -1.2436 -2.4944 -0.1752 C 0 0 0.0107 0.0124 -0.0935 C 0 0 -0.1671 -2.2735 0.6879 C 0 0 0.4570 -1.0232 0.7365 C 0 0 0.6429 1.2891 -0.0483 N 0 0 0.9914 2.0742 -1.1501 C 0 0 1.0233 1.9775 1.1064 C 0 0 1.5728 3.2360 -0.6806 C 0 0 1.6053 3.1696 0.7214 C 0 0 -2.2140 -4.3375 0.9297 O 0 0 -2.2565 -4.2921 -1.3462 O 0 0 1.0479 -2.9671 1.9999 H 0 0 -0.2211 1.0449 2.5962 H 0 0 1.5362 0.8483 2.8505 H 0 0 0.7476 2.3905 3.1839 H 0 0 1.5481 2.2246 -3.2066 H 0 0 1.0501 0.6074 -2.7258 H 0 0 -0.1653 1.8989 -2.9421 H 0 0 -2.5131 -1.6133 -1.6944 H 0 0 -1.4532 0.5751 -1.6025 H 0 0 1.3156 -0.8887 1.3878 H 0 0 1.9541 4.0377 -1.2984 H 0 0 1.9925 3.9221 1.3949 H 0 0 -1.9387 -3.8192 1.7157 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 6 > 0.67878 > 56.13232 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -2.1132 -3.7053 -0.0079 C 0 0 0.7062 -3.5065 -0.5682 O 0 0 -0.3920 2.2198 2.1818 C 0 0 1.9695 0.9939 -2.1519 C 0 0 -2.0707 -1.2626 0.2641 C 0 0 -1.4137 -0.0294 0.2734 C 0 0 -1.3584 -2.4358 0.0012 C 0 0 -0.0411 0.0394 0.0072 C 0 0 0.0093 -2.3655 -0.2766 C 0 0 0.6708 -1.1337 -0.2711 C 0 0 0.6267 1.2986 0.0140 N 0 0 1.5654 1.7373 -0.9232 C 0 0 0.4586 2.3130 0.9598 C 0 0 1.9775 3.0034 -0.5553 C 0 0 1.2792 3.3668 0.6072 C 0 0 -1.4778 -4.6969 0.6581 O 0 0 -3.2148 -3.8173 -0.5223 O 0 0 1.6341 -3.2722 -0.7421 H 0 0 -1.4287 2.4840 1.9540 H 0 0 -0.3592 1.2203 2.6255 H 0 0 -0.0371 2.9196 2.9468 H 0 0 2.3499 1.6887 -2.9091 H 0 0 1.1259 0.4630 -2.6029 H 0 0 2.7709 0.2833 -1.9296 H 0 0 -3.1389 -1.2908 0.4646 H 0 0 -2.0064 0.8635 0.4484 H 0 0 1.7421 -1.1114 -0.4477 H 0 0 2.6958 3.6073 -1.0929 H 0 0 1.3744 4.2948 1.1545 H 0 0 -0.6143 -4.4679 1.0633 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 7 > 0.70843 > 56.16197 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.9811 -3.7850 0.0250 C 0 0 -1.8440 -2.1749 -2.2948 O 0 0 -0.3167 2.1689 2.2085 C 0 0 1.9537 0.9891 -2.1861 C 0 0 -0.6818 -2.0073 1.1782 C 0 0 -0.0412 -0.7656 1.1782 C 0 0 -1.2801 -2.4865 0.0095 C 0 0 0.0006 0.0056 0.0103 C 0 0 -1.2493 -1.7122 -1.1524 C 0 0 -0.6073 -0.4705 -1.1581 C 0 0 0.6575 1.2705 0.0108 N 0 0 1.5110 1.7538 -0.9840 C 0 0 0.5629 2.2463 1.0061 C 0 0 1.9316 3.0156 -0.6109 C 0 0 1.3534 3.3159 0.6328 C 0 0 -1.2269 -4.7677 0.5704 O 0 0 -3.1018 -3.9452 -0.4307 O 0 0 -1.7244 -1.5159 -3.0000 H 0 0 0.1790 1.6245 3.0174 H 0 0 -0.5411 3.1746 2.5814 H 0 0 -1.2752 1.6927 1.9818 H 0 0 2.9070 1.3818 -2.5572 H 0 0 2.1124 -0.0695 -1.9597 H 0 0 1.2246 1.0834 -2.9961 H 0 0 -0.7066 -2.5863 2.0979 H 0 0 0.4489 -0.4443 2.0922 H 0 0 -0.6268 0.1279 -2.0642 H 0 0 2.6080 3.6415 -1.1769 H 0 0 1.4768 4.2291 1.1989 H 0 0 -0.3171 -4.5253 0.8454 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 8 > 0.83567 > 56.28921 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.8271 -3.8390 0.3194 C 0 0 -0.3478 -2.9190 -2.0093 O 0 0 -1.3001 2.6745 0.9915 C 0 0 2.9173 0.5393 -0.8841 C 0 0 -1.2946 -1.6279 1.3156 C 0 0 -0.6848 -0.3718 1.2599 C 0 0 -1.2039 -2.5037 0.2289 C 0 0 0.0308 0.0135 0.1206 C 0 0 -0.4807 -2.1217 -0.9050 C 0 0 0.1332 -0.8673 -0.9626 C 0 0 0.6552 1.2937 0.0657 N 0 0 1.9377 1.5636 -0.4184 C 0 0 0.0930 2.5015 0.4867 C 0 0 2.1604 2.9223 -0.3058 C 0 0 1.0192 3.5031 0.2699 C 0 0 -3.0992 -3.7889 0.7785 O 0 0 -1.2554 -4.8624 -0.0205 O 0 0 -0.8220 -3.7542 -1.8641 H 0 0 -2.0092 2.0350 0.4573 H 0 0 -1.6320 3.7087 0.8459 H 0 0 -1.3537 2.4629 2.0633 H 0 0 2.8670 -0.3748 -0.2851 H 0 0 2.7521 0.2950 -1.9374 H 0 0 3.9401 0.9226 -0.7945 H 0 0 -1.8203 -1.9143 2.2232 H 0 0 -0.7449 0.2640 2.1380 H 0 0 0.6482 -0.5815 -1.8754 H 0 0 3.0701 3.4321 -0.5926 H 0 0 0.8685 4.5515 0.4885 H 0 0 -3.4722 -2.8989 0.9539 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 9 > 1.18213 > 56.63567 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 4.0114 -0.2789 0.9117 C 0 0 2.8007 1.7640 -0.8297 O 0 0 -1.4705 0.2293 -2.6812 C 0 0 -2.3909 -0.3259 2.2892 C 0 0 1.7218 -1.0993 1.2308 C 0 0 0.3470 -1.0595 0.9852 C 0 0 2.5718 -0.1799 0.6107 C 0 0 -0.1861 -0.0959 0.1209 C 0 0 2.0381 0.7961 -0.2355 C 0 0 0.6646 0.8344 -0.4888 C 0 0 -1.5881 -0.0582 -0.1337 N 0 0 -2.6014 -0.1987 0.8178 C 0 0 -2.1925 0.1252 -1.3799 C 0 0 -3.8159 -0.1107 0.1655 C 0 0 -3.5618 0.1045 -1.1984 C 0 0 4.7655 -0.2945 -0.2115 O 0 0 4.4501 -0.3778 2.0460 O 0 0 3.7123 1.7035 -0.4991 H 0 0 -0.6021 -0.4350 -2.7195 H 0 0 -2.1301 -0.0608 -3.5068 H 0 0 -1.1505 1.2589 -2.8661 H 0 0 -2.2110 -1.3685 2.5669 H 0 0 -1.5584 0.2931 2.6366 H 0 0 -3.2831 0.0070 2.8316 H 0 0 2.1169 -1.8655 1.8934 H 0 0 -0.2761 -1.8197 1.4465 H 0 0 0.2735 1.6260 -1.1218 H 0 0 -4.7858 -0.1740 0.6397 H 0 0 -4.2978 0.2126 -1.9835 H 0 0 4.2814 -0.2788 -1.0649 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 10 > 1.19665 > 56.65019 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.5659 -3.9682 -0.0412 C 0 0 -3.1706 -1.5437 0.0321 O 0 0 -0.7231 2.2749 1.8485 C 0 0 2.4653 0.8733 -1.8569 C 0 0 0.4040 -2.4577 -0.0444 C 0 0 0.9710 -1.1806 -0.0429 C 0 0 -0.9858 -2.6113 -0.0068 C 0 0 0.1515 -0.0467 -0.0095 C 0 0 -1.8039 -1.4779 0.0116 C 0 0 -1.2399 -0.1991 0.0164 C 0 0 0.7299 1.2558 -0.0053 N 0 0 1.7974 1.6846 -0.7980 C 0 0 0.3302 2.3301 0.7934 C 0 0 2.0578 3.0051 -0.4869 C 0 0 1.1369 3.4103 0.4923 C 0 0 -0.9813 -4.8053 0.8471 O 0 0 -2.4945 -4.2746 -0.7715 O 0 0 -3.4496 -2.4742 0.0342 H 0 0 -0.7122 1.3218 2.3855 H 0 0 -0.5576 3.0617 2.5931 H 0 0 -1.7145 2.4387 1.4163 H 0 0 1.7522 0.2454 -2.3994 H 0 0 3.2509 0.2453 -1.4269 H 0 0 2.9392 1.5286 -2.5964 H 0 0 1.0624 -3.3222 -0.0784 H 0 0 2.0539 -1.1032 -0.0294 H 0 0 -1.9019 0.6621 -0.0028 H 0 0 2.8253 3.6149 -0.9439 H 0 0 1.0738 4.3854 0.9557 H 0 0 -0.2897 -4.4222 1.4275 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 11 > 1.21012 > 56.66366 > BEST > 12 > 26.8036 > MMFF $$$$ Molecule SciTegic12141715313D 30 31 0 0 0 0 999 V2000 -1.9504 -3.7824 0.2126 C 0 0 -0.2285 -2.9594 -1.9816 O 0 0 -1.3695 2.7260 0.7672 C 0 0 2.9686 0.4932 -0.6668 C 0 0 -1.4438 -1.5678 1.2130 C 0 0 -0.8170 -0.3193 1.1766 C 0 0 -1.2543 -2.4814 0.1710 C 0 0 0.0003 0.0268 0.0946 C 0 0 -0.4499 -2.1291 -0.9166 C 0 0 0.1813 -0.8825 -0.9543 C 0 0 0.6425 1.2987 0.0592 N 0 0 1.9661 1.5411 -0.3167 C 0 0 0.0609 2.5238 0.3950 C 0 0 2.1961 2.8998 -0.2203 C 0 0 1.0161 3.5088 0.2356 C 0 0 -1.8137 -4.4060 1.4058 O 0 0 -2.5485 -4.2460 -0.7450 O 0 0 -0.7071 -3.7938 -1.8463 H 0 0 -2.0359 2.0778 0.1906 H 0 0 -1.6738 3.7586 0.5621 H 0 0 -1.5214 2.5477 1.8357 H 0 0 2.8895 0.2175 -1.7223 H 0 0 2.8563 -0.4011 -0.0466 H 0 0 3.9849 0.8689 -0.5029 H 0 0 -2.0793 -1.8095 2.0613 H 0 0 -0.9544 0.3454 2.0241 H 0 0 0.7730 -0.6249 -1.8282 H 0 0 3.1344 3.3916 -0.4382 H 0 0 0.8604 4.5645 0.4119 H 0 0 -1.2508 -3.9622 2.0753 H 0 0 1 7 1 0 1 16 1 0 1 17 2 0 2 9 1 0 2 18 1 0 3 13 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 12 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 5 2 0 6 26 1 0 7 5 1 0 8 6 1 0 8 11 1 0 9 7 2 0 10 8 2 0 10 9 1 0 10 27 1 0 12 11 1 0 13 11 1 0 14 12 2 0 14 28 1 0 15 13 2 0 15 14 1 0 15 29 1 0 16 30 1 0 M END > Molecule > 1 > 12 > 1.21025 > 56.66379 > BEST > 12 > 26.8036 > MMFF $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 7.0995 -3.4610 8.0718 I 0 0 2.3622 -2.0253 6.0274 F 0 0 -6.8046 -0.1923 -6.1286 O 0 0 1.7726 0.3831 1.6807 N 0 0 3.3862 -0.6995 3.7839 N 0 0 -1.0992 1.4408 -0.4925 N 0 0 -3.7024 0.0697 -3.2430 N 0 0 -1.9667 -0.3127 -1.7565 N 0 0 -4.7756 1.9028 -3.7519 N 0 0 -4.5971 -0.3380 -4.1617 N 0 0 -2.8332 -2.1082 -3.0129 N 0 0 -2.2367 4.0180 -0.9193 N 0 0 2.7229 1.2291 2.4234 C 0 0 1.2488 -0.6673 2.5690 C 0 0 2.3769 -1.5382 3.1309 C 0 0 3.8922 0.4095 2.9744 C 0 0 0.6978 1.2183 1.1174 C 0 0 4.2201 -1.3069 4.7246 C 0 0 -0.1821 0.4698 0.1090 C 0 0 3.6906 -1.9899 5.8343 C 0 0 5.6231 -1.2567 4.6331 C 0 0 4.4978 -2.6083 6.7917 C 0 0 6.4477 -1.8717 5.5834 C 0 0 -1.9369 1.0198 -1.3817 C 0 0 5.8803 -2.5484 6.6589 C 0 0 -2.9185 1.9467 -2.0517 C 0 0 -3.8132 1.4087 -3.0024 C 0 0 -2.7963 -0.7905 -2.6380 C 0 0 -2.9716 3.2609 -1.7769 C 0 0 -5.2309 0.8073 -4.4448 C 0 0 -6.3294 0.8777 -5.4232 C 0 0 -7.0356 2.0127 -5.7720 C 0 0 -7.9899 1.6143 -6.7392 C 0 0 -7.8079 0.2647 -6.9207 C 0 0 -3.4923 -2.4529 -3.7033 H 0 0 -2.1957 -2.7838 -2.6056 H 0 0 -2.4207 5.0104 -0.8427 H 0 0 -1.5095 3.5911 -0.3596 H 0 0 3.1342 2.0012 1.7616 H 0 0 2.2134 1.7438 3.2495 H 0 0 0.5691 -1.3306 2.0242 H 0 0 0.6810 -0.2230 3.3976 H 0 0 2.8510 -2.1065 2.3197 H 0 0 1.9308 -2.2710 3.8108 H 0 0 4.5037 0.0249 2.1481 H 0 0 4.5167 1.0806 3.5771 H 0 0 1.1485 2.0684 0.5870 H 0 0 0.0738 1.6478 1.9128 H 0 0 -0.7546 -0.3169 0.6122 H 0 0 0.4512 0.0155 -0.6630 H 0 0 6.1090 -0.7503 3.8018 H 0 0 4.0281 -3.1173 7.6287 H 0 0 7.5258 -1.8095 5.4595 H 0 0 -3.6950 3.8955 -2.2823 H 0 0 -6.8861 3.0095 -5.3805 H 0 0 -8.7186 2.2349 -7.2402 H 0 0 -8.2858 -0.4768 -7.5441 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 1 > 0 > 84.17387 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 6.0296 -2.5948 9.2929 I 0 0 2.6759 0.2449 6.2314 F 0 0 -6.0933 2.3368 -6.4447 O 0 0 2.0248 -0.4852 1.3235 N 0 0 3.3481 -0.9929 3.8116 N 0 0 -0.2485 0.8245 -1.3612 N 0 0 -3.9585 0.4350 -2.8798 N 0 0 -2.3697 -0.1349 -1.2926 N 0 0 -3.8586 1.8002 -4.5817 N 0 0 -5.1864 0.3466 -3.4226 N 0 0 -4.5118 -1.1118 -1.1906 N 0 0 0.2696 2.6456 -3.4910 N 0 0 1.3681 -0.1762 2.6041 C 0 0 3.4812 -0.3102 1.4603 C 0 0 4.0559 -1.2178 2.5506 C 0 0 1.8870 -1.0764 3.7297 C 0 0 1.5228 0.3596 0.2259 C 0 0 3.9494 -1.3581 5.0175 C 0 0 0.0742 0.0426 -0.1651 C 0 0 3.5844 -0.7440 6.2292 C 0 0 4.9587 -2.3356 5.0919 C 0 0 4.1661 -1.0877 7.4515 C 0 0 5.5522 -2.6932 6.3089 C 0 0 -1.4321 0.7070 -1.8661 C 0 0 5.1506 -2.0685 7.4858 C 0 0 -1.8532 1.4737 -3.0936 C 0 0 -3.1693 1.3039 -3.5764 C 0 0 -3.5777 -0.2820 -1.7538 C 0 0 -1.0237 2.3089 -3.7415 C 0 0 -5.0846 1.1935 -4.4554 C 0 0 -6.1872 1.4684 -5.3933 C 0 0 -7.4525 0.9134 -5.3644 C 0 0 -8.1651 1.4722 -6.4530 C 0 0 -7.2939 2.3314 -7.0776 C 0 0 -5.4474 -1.2063 -1.5720 H 0 0 -4.2915 -1.6609 -0.3667 H 0 0 0.7432 3.3030 -4.0978 H 0 0 0.7568 2.2402 -2.7020 H 0 0 1.5261 0.8766 2.8738 H 0 0 0.2875 -0.3381 2.5329 H 0 0 3.9793 -0.5608 0.5158 H 0 0 3.7219 0.7369 1.6894 H 0 0 3.9657 -2.2695 2.2500 H 0 0 5.1226 -0.9829 2.6537 H 0 0 1.3928 -0.7744 4.6586 H 0 0 1.5960 -2.1182 3.5407 H 0 0 2.1439 0.1921 -0.6647 H 0 0 1.6194 1.4256 0.4724 H 0 0 -0.6080 0.3124 0.6483 H 0 0 -0.0223 -1.0299 -0.3743 H 0 0 5.2939 -2.8589 4.1990 H 0 0 3.8435 -0.5735 8.3525 H 0 0 6.3215 -3.4613 6.3103 H 0 0 -1.3666 2.8435 -4.6237 H 0 0 -7.8246 0.1927 -4.6492 H 0 0 -9.1861 1.2723 -6.7441 H 0 0 -7.3712 2.9786 -7.9390 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 2 > 0.25197 > 84.42584 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 8.6050 -1.6034 7.1264 I 0 0 5.0211 1.1403 4.2433 F 0 0 -6.8258 1.5879 -5.9848 O 0 0 0.8079 -0.8184 2.3756 N 0 0 3.1779 -0.9505 3.9760 N 0 0 -1.9583 0.2647 0.0841 N 0 0 -2.9548 0.5061 -3.8107 N 0 0 -1.3815 0.0775 -2.1648 N 0 0 -5.0440 1.1271 -3.6692 N 0 0 -3.3433 0.5881 -5.0963 N 0 0 -0.7769 -0.1442 -4.4316 N 0 0 -4.6095 1.1351 0.6616 N 0 0 1.9341 0.0973 2.1315 C 0 0 0.7389 -1.1441 3.8104 C 0 0 2.0319 -1.8018 4.2982 C 0 0 3.2627 -0.5216 2.5768 C 0 0 -0.4751 -0.2483 1.9303 C 0 0 4.3756 -1.1094 4.6759 C 0 0 -0.5914 -0.1537 0.4042 C 0 0 5.3030 -0.0571 4.7816 C 0 0 4.7155 -2.3095 5.3271 C 0 0 6.5096 -0.1850 5.4734 C 0 0 5.9213 -2.4555 6.0243 C 0 0 -2.2918 0.3601 -1.1606 C 0 0 6.8159 -1.3916 6.0920 C 0 0 -3.6769 0.7778 -1.5833 C 0 0 -3.9743 0.8294 -2.9627 C 0 0 -1.6713 0.1375 -3.4321 C 0 0 -4.6340 1.1011 -0.6974 C 0 0 -4.6214 0.9676 -4.9665 C 0 0 -5.5210 1.2004 -6.1099 C 0 0 -5.2046 1.0688 -7.4488 C 0 0 -6.3761 1.3924 -8.1756 C 0 0 -7.3325 1.7008 -7.2389 C 0 0 -1.0308 -0.0884 -5.4125 H 0 0 0.1756 -0.4185 -4.2163 H 0 0 -5.4398 1.4093 1.1714 H 0 0 -3.7644 0.8889 1.1611 H 0 0 2.0236 0.3240 1.0640 H 0 0 1.7779 1.0487 2.6575 H 0 0 -0.0859 -1.8427 3.9972 H 0 0 0.5410 -0.2388 4.4005 H 0 0 2.1513 -2.7875 3.8304 H 0 0 1.9454 -1.9471 5.3822 H 0 0 3.5010 -1.3897 1.9479 H 0 0 4.0526 0.2172 2.4076 H 0 0 -0.6485 0.7374 2.3828 H 0 0 -1.2924 -0.8947 2.2784 H 0 0 -0.3779 -1.1343 -0.0388 H 0 0 0.1200 0.5801 0.0104 H 0 0 4.0524 -3.1710 5.2888 H 0 0 7.1824 0.6665 5.5223 H 0 0 6.1377 -3.4077 6.5019 H 0 0 -5.6209 1.3971 -1.0436 H 0 0 -4.2485 0.7755 -7.8599 H 0 0 -6.5050 1.3992 -9.2482 H 0 0 -8.3677 2.0035 -7.2992 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 3 > 0.25606 > 84.42993 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -12.2772 16.7706 1.6735 I 0 0 -7.9702 13.6645 1.0323 F 0 0 -1.0093 -0.3302 -0.0961 O 0 0 -8.1588 8.7798 -0.1597 N 0 0 -9.4266 11.2627 0.4996 N 0 0 -6.3116 5.5153 -0.0425 N 0 0 -2.6003 3.9519 0.0249 N 0 0 -4.0016 5.7968 0.0550 N 0 0 -3.0450 1.8161 -0.0813 N 0 0 -1.3831 3.3789 0.0431 N 0 0 -1.6681 6.1121 0.1515 N 0 0 -7.2745 2.8363 -0.1841 N 0 0 -7.8391 9.4798 1.0942 C 0 0 -9.5664 9.0283 -0.5142 C 0 0 -9.8419 10.5222 -0.6956 C 0 0 -8.0681 10.9896 0.9677 C 0 0 -7.9173 7.3301 -0.0605 C 0 0 -10.0315 12.4946 0.7507 C 0 0 -6.4277 6.9744 0.0162 C 0 0 -9.3124 13.6690 1.0363 C 0 0 -11.4358 12.6126 0.7520 C 0 0 -9.9408 14.8901 1.2987 C 0 0 -12.0815 13.8272 1.0133 C 0 0 -5.1286 4.9961 -0.0206 C 0 0 -11.3287 14.9641 1.2853 C 0 0 -4.9127 3.5053 -0.0755 C 0 0 -3.5891 3.0140 -0.0499 C 0 0 -2.7885 5.3261 0.0776 C 0 0 -5.9309 2.6315 -0.1467 C 0 0 -1.6978 2.0786 -0.0228 C 0 0 -0.6955 0.9986 -0.0324 C 0 0 0.6776 1.1470 0.0197 C 0 0 1.2276 -0.1574 -0.0136 C 0 0 0.1601 -1.0193 -0.0839 C 0 0 -1.7425 7.1228 0.1922 H 0 0 -0.7336 5.7167 0.1674 H 0 0 -7.9013 2.0432 -0.2378 H 0 0 -7.6462 3.7772 -0.1575 H 0 0 -6.7880 9.3336 1.3637 H 0 0 -8.4464 9.0850 1.9199 H 0 0 -9.8089 8.5242 -1.4578 H 0 0 -10.2356 8.6212 0.2560 H 0 0 -9.2896 10.9042 -1.5642 H 0 0 -10.9071 10.6409 -0.9203 H 0 0 -7.3387 11.4199 0.2699 H 0 0 -7.8988 11.4318 1.9572 H 0 0 -8.4521 6.8976 0.7959 H 0 0 -8.3221 6.8386 -0.9558 H 0 0 -5.8989 7.4340 -0.8280 H 0 0 -5.9943 7.3411 0.9529 H 0 0 -12.0622 11.7404 0.5738 H 0 0 -9.3278 15.7633 1.5045 H 0 0 -13.1680 13.8557 1.0046 H 0 0 -5.7321 1.5635 -0.1841 H 0 0 1.2241 2.0785 0.0752 H 0 0 2.2720 -0.4327 0.0108 H 0 0 0.0694 -2.0947 -0.1297 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 4 > 0.49163 > 84.6655 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.9662 -2.5302 9.2978 I 0 0 5.5221 -2.7187 3.9707 F 0 0 -6.2755 2.3890 -6.3566 O 0 0 1.9218 -0.3749 1.3491 N 0 0 3.2507 -0.9898 3.8120 N 0 0 -0.4105 0.9544 -1.2743 N 0 0 -4.0495 0.3863 -2.9045 N 0 0 -2.4447 -0.1788 -1.3316 N 0 0 -4.0355 1.8878 -4.4906 N 0 0 -5.2574 0.2433 -3.4796 N 0 0 -4.4998 -1.3319 -1.3565 N 0 0 -0.0101 2.9755 -3.2443 N 0 0 1.2280 -0.2183 2.6371 C 0 0 3.3566 -0.0955 1.5286 C 0 0 3.9896 -1.0419 2.5512 C 0 0 1.7991 -1.1633 3.6990 C 0 0 1.3681 0.5112 0.3106 C 0 0 3.8628 -1.3548 5.0114 C 0 0 -0.0427 0.1084 -0.1362 C 0 0 4.9948 -2.1861 5.0842 C 0 0 3.3697 -0.8711 6.2397 C 0 0 5.5999 -2.5276 6.2975 C 0 0 3.9636 -1.2022 7.4637 C 0 0 -1.5713 0.7808 -1.8147 C 0 0 5.0787 -2.0324 7.4871 C 0 0 -2.0343 1.6063 -2.9879 C 0 0 -3.3238 1.3696 -3.5123 C 0 0 -3.6287 -0.3859 -1.8305 C 0 0 -1.2667 2.5554 -3.5495 C 0 0 -5.2095 1.1763 -4.4396 C 0 0 -6.3166 1.4374 -5.3762 C 0 0 -7.5353 0.7868 -5.4149 C 0 0 -8.2739 1.3726 -6.4716 C 0 0 -7.4632 2.3411 -7.0119 C 0 0 -5.4177 -1.4715 -1.7662 H 0 0 -4.2483 -1.9260 -0.5738 H 0 0 0.4170 3.7152 -3.7874 H 0 0 0.4962 2.5499 -2.4782 H 0 0 1.3023 0.8187 2.9912 H 0 0 0.1635 -0.4534 2.5340 H 0 0 3.8861 -0.2253 0.5767 H 0 0 3.5082 0.9448 1.8474 H 0 0 3.9928 -2.0674 2.1608 H 0 0 5.0302 -0.7253 2.6931 H 0 0 1.2737 -0.9650 4.6391 H 0 0 1.5834 -2.2053 3.4286 H 0 0 2.0146 0.4669 -0.5767 H 0 0 1.3717 1.5584 0.6418 H 0 0 -0.7577 0.2552 0.6805 H 0 0 -0.0457 -0.9482 -0.4310 H 0 0 2.5172 -0.1947 6.2632 H 0 0 6.4678 -3.1812 6.2866 H 0 0 3.5411 -0.7949 8.3785 H 0 0 -1.6385 3.1289 -4.3947 H 0 0 -7.8605 -0.0131 -4.7639 H 0 0 -9.2724 1.1191 -6.7969 H 0 0 -7.5784 3.0453 -7.8228 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 5 > 0.52333 > 84.6972 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.0270 -0.7159 9.6363 I 0 0 2.9777 -2.8329 4.7169 F 0 0 -6.7369 0.0611 -5.0728 O 0 0 2.5944 -0.1530 0.5029 N 0 0 2.8990 -0.3981 3.3362 N 0 0 0.7029 0.2408 -1.6711 N 0 0 -2.7888 -0.3800 -3.5768 N 0 0 -0.6551 -1.0890 -3.0166 N 0 0 -3.8805 1.4365 -3.0477 N 0 0 -3.9735 -0.5373 -4.1952 N 0 0 -2.0073 -2.4507 -4.3847 N 0 0 -0.4072 2.6914 -0.7434 N 0 0 3.7451 0.4498 1.1957 C 0 0 2.1852 -1.3826 1.1989 C 0 0 1.8051 -1.0964 2.6547 C 0 0 3.4050 0.7907 2.6485 C 0 0 2.9304 -0.3986 -0.9113 C 0 0 2.9272 -0.4533 4.7314 C 0 0 1.7290 -0.7959 -1.7796 C 0 0 2.9420 -1.6844 5.4117 C 0 0 2.9616 0.7033 5.5319 C 0 0 2.9681 -1.7730 6.8053 C 0 0 2.9873 0.6330 6.9304 C 0 0 -0.4246 0.0555 -2.2729 C 0 0 2.9875 -0.6071 7.5621 C 0 0 -1.5389 1.0671 -2.1987 C 0 0 -2.7392 0.8000 -2.8924 C 0 0 -1.7703 -1.3207 -3.6463 C 0 0 -1.4323 2.2056 -1.4931 C 0 0 -4.6085 0.5893 -3.8473 C 0 0 -5.9815 0.8876 -4.2892 C 0 0 -6.7040 2.0251 -3.9848 C 0 0 -7.9643 1.8845 -4.6146 C 0 0 -7.9335 0.6734 -5.2626 C 0 0 -2.8879 -2.6044 -4.8650 H 0 0 -1.3012 -3.1734 -4.4726 H 0 0 -0.5085 3.5812 -0.2717 H 0 0 0.4510 2.1625 -0.6521 H 0 0 4.6084 -0.2290 1.1685 H 0 0 4.0429 1.3776 0.6921 H 0 0 1.3078 -1.8266 0.7172 H 0 0 2.9903 -2.1289 1.1685 H 0 0 0.9021 -0.4725 2.6901 H 0 0 1.5499 -2.0488 3.1304 H 0 0 4.3193 1.1606 3.1291 H 0 0 2.6553 1.5918 2.6794 H 0 0 3.7112 -1.1650 -0.9989 H 0 0 3.3426 0.5250 -1.3395 H 0 0 1.3429 -1.7747 -1.4743 H 0 0 2.0682 -0.8780 -2.8196 H 0 0 2.9487 1.6932 5.0811 H 0 0 2.9823 -2.7543 7.2714 H 0 0 3.0044 1.5581 7.5008 H 0 0 -2.2604 2.9092 -1.4638 H 0 0 -6.3694 2.8586 -3.3825 H 0 0 -8.7908 2.5801 -4.5968 H 0 0 -8.6444 0.1322 -5.8697 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 6 > 0.9184 > 85.09227 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.3410 -0.4240 9.7150 I 0 0 5.2273 -0.2178 4.7065 F 0 0 -6.8648 0.5105 -5.3286 O 0 0 2.3235 -0.3381 0.6132 N 0 0 2.7540 -0.5442 3.4335 N 0 0 0.3119 0.0412 -1.4335 N 0 0 -3.0689 -0.2599 -3.5953 N 0 0 -1.0077 -1.1125 -2.9675 N 0 0 -4.1493 1.5172 -2.9267 N 0 0 -4.2018 -0.2929 -4.3204 N 0 0 -2.2931 -2.2554 -4.5792 N 0 0 -0.8729 2.2914 -0.1616 N 0 0 3.5194 0.2490 1.2396 C 0 0 1.9248 -1.5485 1.3465 C 0 0 1.6191 -1.2311 2.8140 C 0 0 3.2550 0.6222 2.6997 C 0 0 2.5808 -0.6083 -0.8126 C 0 0 2.8697 -0.5229 4.8258 C 0 0 1.3305 -0.9921 -1.6163 C 0 0 4.1156 -0.3327 5.4508 C 0 0 1.7651 -0.7053 5.6780 C 0 0 4.2634 -0.3008 6.8393 C 0 0 1.8947 -0.6748 7.0721 C 0 0 -0.7943 -0.0619 -2.0917 C 0 0 3.1450 -0.4694 7.6475 C 0 0 -1.8999 0.9512 -1.9458 C 0 0 -3.0435 0.8223 -2.7635 C 0 0 -2.0778 -1.2266 -3.6994 C 0 0 -1.8384 1.9599 -1.0602 C 0 0 -4.8306 0.8063 -3.8847 C 0 0 -6.1513 1.2110 -4.3965 C 0 0 -6.8594 2.3363 -4.0210 C 0 0 -8.0662 2.3207 -4.7617 C 0 0 -8.0213 1.1892 -5.5399 C 0 0 -3.1363 -2.3150 -5.1408 H 0 0 -1.6064 -2.9926 -4.6970 H 0 0 -1.0037 3.0924 0.4432 H 0 0 -0.0344 1.7294 -0.0869 H 0 0 4.3658 -0.4491 1.1851 H 0 0 3.8123 1.1615 0.7060 H 0 0 1.0178 -1.9834 0.9136 H 0 0 2.7138 -2.3103 1.2895 H 0 0 0.7206 -0.6040 2.8791 H 0 0 1.4110 -2.1792 3.3254 H 0 0 4.1842 1.0202 3.1197 H 0 0 2.5116 1.4284 2.7536 H 0 0 3.3425 -1.3896 -0.9316 H 0 0 2.9866 0.3024 -1.2729 H 0 0 0.9537 -1.9702 -1.2975 H 0 0 1.6146 -1.0667 -2.6734 H 0 0 0.7669 -0.8559 5.2727 H 0 0 5.2536 -0.1535 7.2615 H 0 0 1.0064 -0.8111 7.6836 H 0 0 -2.6583 2.6691 -0.9820 H 0 0 -6.5496 3.0817 -3.3015 H 0 0 -8.8681 3.0440 -4.7300 H 0 0 -8.6970 0.7490 -6.2587 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 7 > 0.95034 > 85.12421 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.3821 -3.6685 8.9416 I 0 0 4.7842 -2.2716 4.3628 F 0 0 -6.7977 2.7432 -4.1469 O 0 0 2.4255 -0.2327 0.4482 N 0 0 2.5128 -1.1717 3.1487 N 0 0 0.6990 0.4725 -1.7867 N 0 0 -2.7658 2.1589 -2.9513 N 0 0 -0.5601 2.3715 -2.2733 N 0 0 -3.9913 0.3853 -3.3035 N 0 0 -3.9558 2.6699 -3.3169 N 0 0 -1.8305 4.3082 -2.7099 N 0 0 -0.5375 -2.0468 -2.2586 N 0 0 2.0523 0.6501 1.5641 C 0 0 3.4668 -1.1758 0.8880 C 0 0 2.9805 -2.0328 2.0587 C 0 0 1.5358 -0.1524 2.7631 C 0 0 2.8939 0.5240 -0.7275 C 0 0 2.4697 -1.7205 4.4320 C 0 0 1.7993 1.3579 -1.4079 C 0 0 3.6132 -2.2914 5.0196 C 0 0 1.3005 -1.7188 5.2145 C 0 0 3.6017 -2.8498 6.2998 C 0 0 1.2703 -2.2753 6.4993 C 0 0 -0.4107 0.9980 -2.1866 C 0 0 2.4226 -2.8421 7.0362 C 0 0 -1.5939 0.1494 -2.5730 C 0 0 -2.7931 0.7943 -2.9448 C 0 0 -1.6705 2.9493 -2.6297 C 0 0 -1.5491 -1.1935 -2.5707 C 0 0 -4.6736 1.5576 -3.5197 C 0 0 -6.0855 1.5958 -3.9377 C 0 0 -6.8924 0.4999 -4.1752 C 0 0 -8.1618 1.0051 -4.5474 C 0 0 -8.0513 2.3742 -4.5145 C 0 0 -2.7080 4.7311 -2.9942 H 0 0 -1.0663 4.9367 -2.4865 H 0 0 -0.6880 -3.0461 -2.3185 H 0 0 0.3624 -1.6847 -1.9696 H 0 0 2.9103 1.2618 1.8731 H 0 0 1.2520 1.3355 1.2664 H 0 0 3.7344 -1.8491 0.0645 H 0 0 4.3778 -0.6361 1.1803 H 0 0 2.1570 -2.6825 1.7333 H 0 0 3.8016 -2.6909 2.3606 H 0 0 1.3614 0.5523 3.5858 H 0 0 0.5780 -0.6256 2.5108 H 0 0 3.2685 -0.1865 -1.4767 H 0 0 3.7348 1.1767 -0.4606 H 0 0 2.2237 1.8211 -2.3068 H 0 0 1.4671 2.1624 -0.7426 H 0 0 0.3734 -1.2989 4.8299 H 0 0 4.5193 -3.2724 6.6996 H 0 0 0.3374 -2.2560 7.0567 H 0 0 -2.4265 -1.7693 -2.8541 H 0 0 -6.6078 -0.5399 -4.0916 H 0 0 -9.0456 0.4406 -4.8066 H 0 0 -8.7370 3.1842 -4.7152 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 8 > 1.01267 > 85.18654 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -2.9619 0.0844 6.3961 I 0 0 2.1196 -0.2249 4.7334 F 0 0 13.8229 -3.6286 0.8626 O 0 0 3.5053 -0.7306 -0.0470 N 0 0 1.5317 -0.6222 2.0240 N 0 0 6.7355 -0.7014 -1.9898 N 0 0 10.0492 -1.9169 -0.0518 N 0 0 7.9589 -0.9203 -0.0187 N 0 0 11.2352 -2.7048 -1.7081 N 0 0 11.1619 -2.3726 0.5514 N 0 0 9.1448 -1.1918 1.9993 N 0 0 8.0475 -1.4647 -4.4013 N 0 0 2.5569 -1.8390 0.1598 C 0 0 3.7999 -0.0866 1.2439 C 0 0 2.5258 0.4481 1.9045 C 0 0 1.2492 -1.3492 0.7858 C 0 0 4.7255 -1.2368 -0.6990 C 0 0 0.5270 -0.4675 2.9808 C 0 0 5.6387 -0.1178 -1.2125 C 0 0 0.8376 -0.2443 4.3346 C 0 0 -0.8405 -0.5451 2.6586 C 0 0 -0.1443 -0.0835 5.3148 C 0 0 -1.8383 -0.3859 3.6284 C 0 0 7.8197 -1.0637 -1.3885 C 0 0 -1.4850 -0.1522 4.9540 C 0 0 8.9781 -1.6725 -2.1371 C 0 0 10.0984 -2.1168 -1.4011 C 0 0 9.0053 -1.3215 0.6422 C 0 0 8.9810 -1.8070 -3.4739 C 0 0 11.8560 -2.8474 -0.4908 C 0 0 13.1805 -3.4725 -0.3338 C 0 0 13.9617 -3.9885 -1.3497 C 0 0 15.1400 -4.4850 -0.7412 C 0 0 15.0059 -4.2422 0.6044 C 0 0 8.4153 -0.7645 2.5597 H 0 0 9.9734 -1.5148 2.4879 H 0 0 8.2257 -1.6420 -5.3818 H 0 0 7.1787 -1.0333 -4.1123 H 0 0 3.0038 -2.6116 0.8004 H 0 0 2.3156 -2.3100 -0.8010 H 0 0 4.4746 0.7645 1.1064 H 0 0 4.2963 -0.7932 1.9226 H 0 0 2.1054 1.2646 1.3025 H 0 0 2.8024 0.8795 2.8717 H 0 0 0.6225 -2.2279 0.9821 H 0 0 0.7145 -0.6999 0.0809 H 0 0 4.4403 -1.8452 -1.5682 H 0 0 5.2787 -1.9050 -0.0261 H 0 0 5.0713 0.5398 -1.8820 H 0 0 6.0128 0.5221 -0.4065 H 0 0 -1.1622 -0.7129 1.6329 H 0 0 0.1597 0.0827 6.3445 H 0 0 -2.8797 -0.4465 3.3228 H 0 0 9.8362 -2.2521 -3.9759 H 0 0 13.7173 -4.0085 -2.4030 H 0 0 15.9806 -4.9608 -1.2248 H 0 0 15.6302 -4.4349 1.4647 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 9 > 1.06799 > 85.24186 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.9657 -2.0754 9.7157 I 0 0 2.8783 1.1831 5.6075 F 0 0 -7.1881 1.3204 -4.0389 O 0 0 2.2656 -0.3275 0.8795 N 0 0 2.6567 -0.8288 3.6716 N 0 0 0.7553 0.0213 -2.5560 N 0 0 -3.2513 0.3913 -2.7571 N 0 0 -1.3585 -0.3547 -1.6511 N 0 0 -3.4765 1.4843 -4.6344 N 0 0 -4.5836 0.5345 -2.8757 N 0 0 -3.4822 -0.7558 -0.7122 N 0 0 0.8600 1.4716 -5.0089 N 0 0 2.8132 0.7115 1.7690 C 0 0 1.3308 -1.1791 1.6350 C 0 0 2.0179 -1.8432 2.8325 C 0 0 3.5457 0.0962 2.9633 C 0 0 1.6099 0.3021 -0.2798 C 0 0 2.9498 -1.1185 5.0051 C 0 0 1.3356 -0.6913 -1.4140 C 0 0 3.0806 -0.0961 5.9621 C 0 0 3.1082 -2.4359 5.4734 C 0 0 3.3713 -0.3544 7.3035 C 0 0 3.4009 -2.7132 6.8145 C 0 0 -0.5274 0.1526 -2.6352 C 0 0 3.5339 -1.6690 7.7249 C 0 0 -1.1854 0.8665 -3.7889 C 0 0 -2.5946 0.9587 -3.8106 C 0 0 -2.6553 -0.2557 -1.6840 C 0 0 -0.4811 1.4170 -4.7920 C 0 0 -4.6788 1.2049 -4.0309 C 0 0 -5.9758 1.6065 -4.6018 C 0 0 -6.1643 2.3194 -5.7699 C 0 0 -7.5628 2.4758 -5.9272 C 0 0 -8.1401 1.8501 -4.8488 C 0 0 -4.4913 -0.6613 -0.7634 H 0 0 -3.1041 -1.2366 0.0969 H 0 0 1.2160 1.9400 -5.8326 H 0 0 1.4996 1.0491 -4.3481 H 0 0 3.5293 1.3338 1.2185 H 0 0 2.0128 1.3722 2.1286 H 0 0 0.9355 -1.9800 1.0017 H 0 0 0.4737 -0.5892 1.9872 H 0 0 2.7651 -2.5670 2.4823 H 0 0 1.2512 -2.3900 3.3956 H 0 0 4.4343 -0.4496 2.6197 H 0 0 3.9032 0.9124 3.5990 H 0 0 2.2670 1.0816 -0.6893 H 0 0 0.6855 0.8113 0.0229 H 0 0 0.7047 -1.5288 -1.0992 H 0 0 2.2811 -1.1375 -1.7451 H 0 0 3.0258 -3.2818 4.7944 H 0 0 3.4551 0.4793 7.9950 H 0 0 3.5217 -3.7493 7.1204 H 0 0 -0.9944 1.9236 -5.6053 H 0 0 -5.3919 2.6858 -6.4320 H 0 0 -8.0830 2.9821 -6.7273 H 0 0 -9.1613 1.7018 -4.5290 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 10 > 1.07651 > 85.25038 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.3173 -2.3788 9.6531 I 0 0 2.7522 1.0133 5.8158 F 0 0 -7.1667 0.8687 -3.6807 O 0 0 2.4559 -0.1327 0.9622 N 0 0 2.9091 -0.8212 3.7046 N 0 0 0.9024 0.2790 -2.4499 N 0 0 -3.1226 0.1957 -2.5845 N 0 0 -1.1354 -0.4480 -1.5849 N 0 0 -3.5060 1.4189 -4.3529 N 0 0 -4.4654 0.2178 -2.6622 N 0 0 -3.1812 -1.1626 -0.6601 N 0 0 0.7993 1.8111 -4.8521 N 0 0 2.8044 0.8966 1.9577 C 0 0 1.6829 -1.2041 1.6130 C 0 0 2.4691 -1.8476 2.7594 C 0 0 3.6253 0.3093 3.1078 C 0 0 1.7058 0.4827 -0.1466 C 0 0 3.2286 -1.1775 5.0154 C 0 0 1.5810 -0.4375 -1.3660 C 0 0 3.1669 -0.2399 6.0622 C 0 0 3.6041 -2.4862 5.3710 C 0 0 3.4763 -0.5674 7.3841 C 0 0 3.9186 -2.8318 6.6910 C 0 0 -0.3870 0.2427 -2.5226 C 0 0 3.8551 -1.8686 7.6933 C 0 0 -1.1430 0.9544 -3.6157 C 0 0 -2.5545 0.9132 -3.5972 C 0 0 -2.4358 -0.4846 -1.5890 C 0 0 -0.5239 1.6225 -4.6033 C 0 0 -4.6578 0.9736 -3.7508 C 0 0 -6.0030 1.2964 -4.2560 C 0 0 -6.2911 2.0657 -5.3667 C 0 0 -7.7024 2.1102 -5.4729 C 0 0 -8.1872 1.3668 -4.4241 C 0 0 -4.1955 -1.1735 -0.6886 H 0 0 -2.7345 -1.6803 0.0891 H 0 0 1.0862 2.3514 -5.6585 H 0 0 1.4946 1.4133 -4.2335 H 0 0 3.4018 1.6854 1.4845 H 0 0 1.8966 1.3681 2.3583 H 0 0 1.4422 -1.9986 0.8996 H 0 0 0.7319 -0.8113 1.9978 H 0 0 3.3369 -2.3894 2.3619 H 0 0 1.8087 -2.5741 3.2492 H 0 0 4.5998 -0.0354 2.7376 H 0 0 3.8263 1.1116 3.8248 H 0 0 2.2329 1.3869 -0.4806 H 0 0 0.7151 0.8147 0.1905 H 0 0 1.0776 -1.3816 -1.1338 H 0 0 2.5816 -0.7107 -1.7222 H 0 0 3.6794 -3.2680 4.6181 H 0 0 3.4051 0.2017 8.1480 H 0 0 4.2108 -3.8559 6.9087 H 0 0 -1.1063 2.1221 -5.3733 H 0 0 -5.5755 2.5404 -6.0239 H 0 0 -8.2912 2.6211 -6.2209 H 0 0 -9.1805 1.1098 -4.0863 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 11 > 1.08002 > 85.25389 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.9735 -2.6854 9.6095 I 0 0 0.9256 -2.1353 5.2389 F 0 0 -7.0229 1.0539 -3.8969 O 0 0 2.4711 -0.1058 0.9425 N 0 0 2.8470 -0.8114 3.6927 N 0 0 1.0099 0.3628 -2.5000 N 0 0 -3.0108 0.3143 -2.7312 N 0 0 -1.0531 -0.3718 -1.7033 N 0 0 -3.3429 1.5789 -4.4805 N 0 0 -4.3512 0.3532 -2.8364 N 0 0 -3.1261 -1.0911 -0.8428 N 0 0 0.9792 1.9391 -4.8749 N 0 0 2.7977 0.9137 1.9547 C 0 0 1.6780 -1.1811 1.5628 C 0 0 2.4279 -1.8328 2.7287 C 0 0 3.5854 0.3161 3.1228 C 0 0 1.7489 0.5256 -0.1751 C 0 0 3.1111 -1.2226 4.9997 C 0 0 1.6553 -0.3755 -1.4109 C 0 0 2.1430 -1.9061 5.7577 C 0 0 4.3366 -0.9626 5.6393 C 0 0 2.3755 -2.3281 7.0688 C 0 0 4.5866 -1.3783 6.9531 C 0 0 -0.2774 0.3353 -2.6058 C 0 0 3.6043 -2.0635 7.6622 C 0 0 -1.0008 1.0771 -3.7003 C 0 0 -2.4131 1.0487 -3.7146 C 0 0 -2.3534 -0.3971 -1.7378 C 0 0 -0.3514 1.7591 -4.6587 C 0 0 -4.5121 1.1324 -3.9134 C 0 0 -5.8428 1.4729 -4.4449 C 0 0 -6.0990 2.2499 -5.5581 C 0 0 -7.5070 2.3057 -5.6964 C 0 0 -8.0221 1.5635 -4.6613 C 0 0 -4.1401 -1.0916 -0.8924 H 0 0 -2.7008 -1.6299 -0.0960 H 0 0 1.2889 2.4841 -5.6698 H 0 0 1.6579 1.5223 -4.2505 H 0 0 3.4097 1.7050 1.5041 H 0 0 1.8804 1.3848 2.3344 H 0 0 1.4598 -1.9688 0.8342 H 0 0 0.7160 -0.7911 1.9218 H 0 0 3.3149 -2.3624 2.3567 H 0 0 1.7703 -2.5877 3.1713 H 0 0 4.5745 -0.0143 2.7808 H 0 0 3.7291 1.1085 3.8683 H 0 0 2.2839 1.4346 -0.4815 H 0 0 0.7501 0.8520 0.1424 H 0 0 1.1410 -1.3202 -1.2078 H 0 0 2.6647 -0.6476 -1.7430 H 0 0 5.1377 -0.4435 5.1174 H 0 0 1.5858 -2.8478 7.6037 H 0 0 5.5539 -1.1574 7.3970 H 0 0 -0.9109 2.2812 -5.4305 H 0 0 -5.3656 2.7209 -6.1981 H 0 0 -8.0748 2.8222 -6.4564 H 0 0 -9.0252 1.3134 -4.3480 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 12 > 1.10093 > 85.2748 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.5122 -2.3792 9.4511 I 0 0 3.1726 0.8041 5.1948 F 0 0 -6.9530 0.3907 -3.9551 O 0 0 2.4322 -0.6446 0.4570 N 0 0 2.6430 -1.1526 3.2633 N 0 0 0.6002 -0.0947 -1.7278 N 0 0 -2.6565 1.7537 -3.2050 N 0 0 -0.4191 1.8060 -2.6057 N 0 0 -4.1262 0.1403 -3.1194 N 0 0 -3.7763 2.3268 -3.6818 N 0 0 -1.4319 3.7480 -3.4760 N 0 0 -1.0107 -2.4280 -1.4907 N 0 0 2.2641 0.4440 1.4319 C 0 0 3.3922 -1.6320 0.9769 C 0 0 2.9158 -2.2252 2.3053 C 0 0 1.7599 -0.0888 2.7763 C 0 0 2.8777 -0.1508 -0.8587 C 0 0 2.6112 -1.4389 4.6299 C 0 0 1.8271 0.6906 -1.5961 C 0 0 2.8552 -0.4396 5.5894 C 0 0 2.3548 -2.7307 5.1249 C 0 0 2.8279 -0.6930 6.9626 C 0 0 2.3226 -3.0025 6.4984 C 0 0 -0.4517 0.4808 -2.2070 C 0 0 2.5571 -1.9800 7.4129 C 0 0 -1.7595 -0.2530 -2.3546 C 0 0 -2.8711 0.4479 -2.8707 C 0 0 -1.4536 2.4355 -3.0821 C 0 0 -1.9043 -1.5430 -2.0075 C 0 0 -4.6476 1.3119 -3.6118 C 0 0 -6.0583 1.4218 -4.0228 C 0 0 -6.6862 2.5460 -4.5249 C 0 0 -8.0312 2.1810 -4.7755 C 0 0 -8.1416 0.8607 -4.4123 C 0 0 -2.2555 4.2131 -3.8438 H 0 0 -0.5821 4.2978 -3.4104 H 0 0 -1.3033 -3.3755 -1.2876 H 0 0 -0.0579 -2.1399 -1.3071 H 0 0 3.2116 0.9790 1.5794 H 0 0 1.5279 1.1724 1.0765 H 0 0 3.5087 -2.4556 0.2619 H 0 0 4.3810 -1.1728 1.1114 H 0 0 2.0112 -2.8256 2.1441 H 0 0 3.7046 -2.8904 2.6778 H 0 0 1.6924 0.7555 3.4697 H 0 0 0.7433 -0.4883 2.6633 H 0 0 3.1037 -1.0136 -1.4995 H 0 0 3.8062 0.4269 -0.7648 H 0 0 2.2179 0.9383 -2.5906 H 0 0 1.6490 1.6306 -1.0620 H 0 0 2.1524 -3.5569 4.4466 H 0 0 3.0287 0.1210 7.6535 H 0 0 2.1106 -4.0169 6.8264 H 0 0 -2.8655 -2.0361 -2.1279 H 0 0 -6.2367 3.5150 -4.6927 H 0 0 -8.8200 2.8042 -5.1711 H 0 0 -8.9545 0.1494 -4.4180 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 13 > 1.18688 > 85.36075 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 6.1098 -2.9932 8.8254 I 0 0 5.5779 -1.6943 3.6566 F 0 0 -7.5744 2.1134 -4.1283 O 0 0 1.2527 -0.3977 1.4994 N 0 0 2.7998 -1.3541 3.7111 N 0 0 0.2018 0.9119 -1.8754 N 0 0 -3.7308 1.6085 -2.3963 N 0 0 -1.8912 1.4408 -0.9980 N 0 0 -3.9149 1.3533 -4.5576 N 0 0 -5.0381 1.8302 -2.6259 N 0 0 -3.9977 1.9699 -0.0834 N 0 0 0.3506 0.5063 -4.6907 N 0 0 2.6979 -0.1295 1.5820 C 0 0 0.9546 -1.6941 2.1325 C 0 0 1.3857 -1.7143 3.6012 C 0 0 3.1808 -0.1105 3.0356 C 0 0 0.7704 -0.4000 0.1071 C 0 0 3.5195 -1.7162 4.8512 C 0 0 0.7735 0.9940 -0.5296 C 0 0 4.9181 -1.8606 4.8143 C 0 0 2.8968 -1.9751 6.0860 C 0 0 5.6665 -2.2212 5.9370 C 0 0 3.6317 -2.3365 7.2220 C 0 0 -1.0560 1.1370 -2.0589 C 0 0 5.0161 -2.4557 7.1430 C 0 0 -1.6811 1.0723 -3.4297 C 0 0 -3.0650 1.3241 -3.5532 C 0 0 -3.1655 1.6691 -1.1300 C 0 0 -0.9710 0.7845 -4.5335 C 0 0 -5.1084 1.6648 -3.9530 C 0 0 -6.3708 1.8066 -4.6986 C 0 0 -6.5301 1.6539 -6.0624 C 0 0 -7.9007 1.8791 -6.3374 C 0 0 -8.4918 2.1546 -5.1281 C 0 0 -4.9887 2.1431 -0.2165 H 0 0 -3.6420 2.0277 0.8647 H 0 0 0.7156 0.3111 -5.6145 H 0 0 0.9666 0.4951 -3.8878 H 0 0 3.2624 -0.8844 1.0183 H 0 0 2.9350 0.8479 1.1492 H 0 0 -0.1239 -1.8903 2.0951 H 0 0 1.4545 -2.5091 1.5916 H 0 0 0.7720 -1.0142 4.1824 H 0 0 1.2085 -2.7254 3.9884 H 0 0 4.2632 0.0535 3.0298 H 0 0 2.7345 0.7400 3.5678 H 0 0 -0.2645 -0.7669 0.0906 H 0 0 1.3527 -1.0968 -0.5107 H 0 0 1.7976 1.3652 -0.6408 H 0 0 0.2546 1.7212 0.1062 H 0 0 1.8187 -1.8809 6.1965 H 0 0 6.7442 -2.3208 5.8431 H 0 0 3.1008 -2.5166 8.1533 H 0 0 -1.4604 0.7480 -5.5034 H 0 0 -5.7566 1.4098 -6.7776 H 0 0 -8.3942 1.8445 -7.2978 H 0 0 -9.5022 2.3883 -4.8260 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 14 > 1.19809 > 85.37196 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.6264 -0.1997 9.6123 I 0 0 2.1882 -2.7963 4.9484 F 0 0 -6.2469 2.9821 -3.9056 O 0 0 2.4778 -0.5838 0.4624 N 0 0 2.6833 -0.5770 3.3142 N 0 0 0.7282 -0.0245 -1.7776 N 0 0 -2.9473 -0.1401 -3.4155 N 0 0 -0.9605 -1.1994 -2.8690 N 0 0 -3.6088 1.9173 -3.0993 N 0 0 -4.1857 -0.1269 -3.9409 N 0 0 -2.6607 -2.4147 -3.9583 N 0 0 0.2271 2.7171 -1.2032 N 0 0 1.7936 -1.6077 1.2665 C 0 0 3.7264 -0.1807 1.1292 C 0 0 3.4537 0.3855 2.5250 C 0 0 1.4690 -1.0849 2.6690 C 0 0 2.7629 -1.0475 -0.9075 C 0 0 2.6766 -0.4791 4.7075 C 0 0 1.5085 -1.2614 -1.7655 C 0 0 2.4011 -1.5976 5.5150 C 0 0 2.9583 0.7236 5.3811 C 0 0 2.3815 -1.5313 6.9100 C 0 0 2.9427 0.8081 6.7790 C 0 0 -0.4502 -0.0427 -2.3051 C 0 0 2.6508 -0.3210 7.5385 C 0 0 -1.3255 1.1835 -2.3325 C 0 0 -2.6079 1.0833 -2.9143 C 0 0 -2.1455 -1.2732 -3.4017 C 0 0 -0.9330 2.3604 -1.8164 C 0 0 -4.5540 1.1431 -3.7271 C 0 0 -5.8643 1.6881 -4.1231 C 0 0 -6.8853 1.0046 -4.7559 C 0 0 -7.9430 1.9295 -4.9327 C 0 0 -7.5042 3.1168 -4.3988 C 0 0 -3.5899 -2.4428 -4.3654 H 0 0 -2.1223 -3.2741 -3.9775 H 0 0 0.3469 3.6650 -0.8688 H 0 0 0.9649 2.0361 -1.0755 H 0 0 0.8448 -1.8956 0.8020 H 0 0 2.4103 -2.5130 1.3440 H 0 0 4.2320 0.5962 0.5426 H 0 0 4.4144 -1.0337 1.2046 H 0 0 2.9040 1.3320 2.4439 H 0 0 4.4217 0.5926 2.9980 H 0 0 0.7294 -0.2757 2.6049 H 0 0 0.9995 -1.8983 3.2315 H 0 0 3.3549 -1.9716 -0.8920 H 0 0 3.3725 -0.2880 -1.4152 H 0 0 0.9255 -2.1052 -1.3800 H 0 0 1.8240 -1.5100 -2.7862 H 0 0 3.1773 1.6340 4.8274 H 0 0 2.1644 -2.4315 7.4780 H 0 0 3.1583 1.7648 7.2479 H 0 0 -1.5960 3.2210 -1.8535 H 0 0 -6.8769 -0.0340 -5.0567 H 0 0 -8.9043 1.7509 -5.3922 H 0 0 -7.9436 4.0983 -4.2970 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 15 > 1.20065 > 85.37452 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.2879 -2.5587 9.6027 I 0 0 1.0197 -0.7364 5.7709 F 0 0 -6.2245 1.4283 -5.9768 O 0 0 2.1844 -0.6061 0.9000 N 0 0 2.7079 -1.3351 3.6184 N 0 0 0.7160 0.7837 -2.2776 N 0 0 -3.2666 1.3448 -2.4949 N 0 0 -1.3287 1.1881 -1.2360 N 0 0 -3.5959 1.1638 -4.6464 N 0 0 -4.5922 1.5339 -2.6240 N 0 0 -3.3807 1.6071 -0.1561 N 0 0 0.6688 0.4305 -5.1049 N 0 0 2.4157 -2.0106 1.2791 C 0 0 1.5252 0.1008 2.0106 C 0 0 2.3749 0.0528 3.2842 C 0 0 3.2943 -2.1154 2.5280 C 0 0 1.3884 -0.5477 -0.3381 C 0 0 3.0707 -1.6112 4.9382 C 0 0 1.3696 0.8492 -0.9679 C 0 0 2.2225 -1.2829 6.0112 C 0 0 4.2823 -2.2445 5.2709 C 0 0 2.5573 -1.5448 7.3416 C 0 0 4.6345 -2.5137 6.5994 C 0 0 -0.5609 0.9566 -2.3642 C 0 0 3.7700 -2.1595 7.6309 C 0 0 -1.2809 0.9089 -3.6881 C 0 0 -2.6765 1.1236 -3.7055 C 0 0 -2.6156 1.3764 -1.2696 C 0 0 -0.6446 0.6688 -4.8469 C 0 0 -4.7519 1.4169 -3.9487 C 0 0 -6.0543 1.5460 -4.6257 C 0 0 -7.2740 1.7987 -4.0268 C 0 0 -8.2353 1.8367 -5.0658 C 0 0 -7.5459 1.6056 -6.2314 C 0 0 -4.3838 1.7506 -0.2127 H 0 0 -2.9609 1.6403 0.7666 H 0 0 0.9714 0.2677 -6.0571 H 0 0 1.3407 0.4150 -4.3483 H 0 0 1.4604 -2.5230 1.4568 H 0 0 2.9240 -2.5403 0.4641 H 0 0 1.3726 1.1560 1.7618 H 0 0 0.5372 -0.3347 2.2122 H 0 0 3.3032 0.6206 3.1370 H 0 0 1.8184 0.5577 4.0804 H 0 0 3.3644 -3.1760 2.8002 H 0 0 4.3061 -1.7525 2.3064 H 0 0 0.3648 -0.9040 -0.1632 H 0 0 1.8278 -1.2295 -1.0790 H 0 0 2.3985 1.1931 -1.1288 H 0 0 0.9009 1.5957 -0.3181 H 0 0 4.9939 -2.5267 4.4979 H 0 0 1.8572 -1.2706 8.1258 H 0 0 5.5871 -2.9970 6.8006 H 0 0 -1.2013 0.6427 -5.7802 H 0 0 -7.4570 1.9398 -2.9704 H 0 0 -9.2975 2.0109 -4.9744 H 0 0 -7.8347 1.5395 -7.2702 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 16 > 1.29567 > 85.46954 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.2447 -0.7024 9.6175 I 0 0 2.8144 -2.8048 4.7240 F 0 0 -6.5986 2.2613 -3.9431 O 0 0 2.4737 -0.1473 0.4843 N 0 0 2.6147 -0.3898 3.3279 N 0 0 0.7422 0.3440 -1.7931 N 0 0 -2.8402 -0.3018 -3.5119 N 0 0 -0.7107 -1.0418 -2.9726 N 0 0 -3.8449 1.5937 -3.1007 N 0 0 -4.0523 -0.4630 -4.0739 N 0 0 -2.1621 -2.4619 -4.1670 N 0 0 -0.2451 2.9042 -1.0373 N 0 0 3.5366 0.5247 1.2477 C 0 0 2.1120 -1.4106 1.1463 C 0 0 1.6246 -1.1685 2.5776 C 0 0 3.0746 0.8360 2.6736 C 0 0 2.8987 -0.3566 -0.9113 C 0 0 2.5399 -0.4411 4.7218 C 0 0 1.7381 -0.7255 -1.8456 C 0 0 2.6153 -1.6665 5.4080 C 0 0 2.3996 0.7129 5.5139 C 0 0 2.5339 -1.7545 6.7992 C 0 0 2.3139 0.6427 6.9099 C 0 0 -0.4125 0.1503 -2.3362 C 0 0 2.3776 -0.5931 7.5472 C 0 0 -1.4873 1.2059 -2.3071 C 0 0 -2.7222 0.9282 -2.9322 C 0 0 -1.8581 -1.2830 -3.5380 C 0 0 -1.3139 2.3952 -1.7063 C 0 0 -4.6326 0.7133 -3.8014 C 0 0 -6.0055 1.0590 -4.2103 C 0 0 -6.8876 0.2535 -4.9054 C 0 0 -8.0777 1.0032 -5.0698 C 0 0 -7.8500 2.2165 -4.4669 C 0 0 -3.0662 -2.6249 -4.5981 H 0 0 -1.4838 -3.2144 -4.2175 H 0 0 -0.2986 3.8344 -0.6421 H 0 0 0.5964 2.3527 -0.9276 H 0 0 4.4423 -0.0959 1.2770 H 0 0 3.8045 1.4729 0.7659 H 0 0 1.3016 -1.9129 0.6080 H 0 0 2.9697 -2.0964 1.1612 H 0 0 0.6729 -0.6211 2.5606 H 0 0 1.4219 -2.1431 3.0337 H 0 0 3.9223 1.2736 3.2154 H 0 0 2.2654 1.5774 2.6502 H 0 0 3.6819 -1.1227 -0.9727 H 0 0 3.3352 0.5751 -1.2962 H 0 0 1.3133 -1.6949 -1.5638 H 0 0 2.1276 -0.8143 -2.8670 H 0 0 2.3305 1.6976 5.0566 H 0 0 2.6018 -2.7307 7.2710 H 0 0 2.1942 1.5642 7.4738 H 0 0 -2.1156 3.1292 -1.7089 H 0 0 -6.7038 -0.7532 -5.2545 H 0 0 -8.9872 0.6955 -5.5652 H 0 0 -8.4460 3.1072 -4.3308 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 17 > 1.2965 > 85.47037 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.9792 -2.3735 9.7419 I 0 0 1.0483 -0.4387 5.6982 F 0 0 -6.0647 1.5516 -5.8929 O 0 0 2.2597 -0.8664 0.8655 N 0 0 2.6738 -1.4260 3.6429 N 0 0 0.9318 0.4324 -2.4148 N 0 0 -2.9578 1.4714 -2.5429 N 0 0 -0.9911 1.2041 -1.3494 N 0 0 -3.4093 1.1398 -4.6538 N 0 0 -4.2601 1.7948 -2.6371 N 0 0 -2.9270 1.9584 -0.2377 N 0 0 0.7399 -0.0442 -5.2196 N 0 0 1.6949 0.0099 1.9060 C 0 0 2.3115 -2.2519 1.3638 C 0 0 3.1635 -2.3621 2.6305 C 0 0 2.5268 -0.0397 3.1911 C 0 0 1.4730 -0.8139 -0.3791 C 0 0 2.9763 -1.6405 4.9885 C 0 0 1.6384 0.5102 -1.1330 C 0 0 2.1630 -1.1190 6.0108 C 0 0 4.0868 -2.3999 5.4001 C 0 0 2.4381 -1.3179 7.3657 C 0 0 4.3784 -2.6086 6.7539 C 0 0 -0.3117 0.7766 -2.4771 C 0 0 3.5525 -2.0636 7.7325 C 0 0 -1.0887 0.7215 -3.7682 C 0 0 -2.4540 1.0822 -3.7502 C 0 0 -2.2484 1.5384 -1.3520 C 0 0 -0.5306 0.3438 -4.9305 C 0 0 -4.4965 1.5785 -3.9377 C 0 0 -5.8106 1.7877 -4.5708 C 0 0 -6.9611 2.2403 -3.9530 C 0 0 -7.9664 2.2817 -4.9493 C 0 0 -7.3702 1.8529 -6.1103 C 0 0 -3.9089 2.2123 -0.2697 H 0 0 -2.4615 2.0270 0.6609 H 0 0 0.9844 -0.2939 -6.1696 H 0 0 1.4390 -0.0801 -4.4888 H 0 0 1.6801 1.0513 1.5688 H 0 0 0.6585 -0.2768 2.1297 H 0 0 2.7522 -2.9074 0.6029 H 0 0 1.2984 -2.6241 1.5691 H 0 0 4.2145 -2.1491 2.3969 H 0 0 3.0970 -3.3967 2.9894 H 0 0 3.5217 0.3882 3.0107 H 0 0 2.0388 0.5986 3.9346 H 0 0 0.4122 -1.0144 -0.1795 H 0 0 1.8130 -1.6117 -1.0536 H 0 0 2.7004 0.6785 -1.3491 H 0 0 1.3113 1.3736 -0.5446 H 0 0 4.7664 -2.8336 4.6696 H 0 0 1.7685 -0.8929 8.1083 H 0 0 5.2541 -3.1966 7.0163 H 0 0 -1.1263 0.3183 -5.8393 H 0 0 -7.0705 2.5103 -2.9116 H 0 0 -8.9963 2.5867 -4.8335 H 0 0 -7.7197 1.7133 -7.1228 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 18 > 1.30891 > 85.48278 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.4538 -0.8874 9.6696 I 0 0 0.1867 -0.9390 4.8259 F 0 0 -6.5862 0.3121 -4.6200 O 0 0 2.7008 -0.4733 0.5124 N 0 0 2.6335 -0.7119 3.3622 N 0 0 1.0958 0.1187 -1.8215 N 0 0 -2.5557 -0.3253 -3.4528 N 0 0 -0.4446 -1.1676 -3.0031 N 0 0 -3.4484 1.6181 -3.0073 N 0 0 -3.8039 -0.4366 -3.9427 N 0 0 -2.0114 -2.5130 -4.1383 N 0 0 0.3523 2.8044 -1.2441 N 0 0 2.0635 -1.6325 1.1531 C 0 0 3.8365 -0.0201 1.3306 C 0 0 3.3844 0.3817 2.7364 C 0 0 1.5553 -1.2806 2.5543 C 0 0 3.1507 -0.7691 -0.8600 C 0 0 2.5648 -0.7422 4.7561 C 0 0 2.0039 -1.0269 -1.8471 C 0 0 1.3615 -0.8771 5.4722 C 0 0 3.7399 -0.6587 5.5296 C 0 0 1.3186 -0.9171 6.8690 C 0 0 3.7149 -0.6980 6.9291 C 0 0 -0.0661 0.0048 -2.3722 C 0 0 2.5007 -0.8266 7.5942 C 0 0 -1.0665 1.1314 -2.3510 C 0 0 -2.3482 0.9044 -2.8975 C 0 0 -1.6242 -1.3522 -3.5210 C 0 0 -0.7839 2.3352 -1.8254 C 0 0 -4.3153 0.7653 -3.6467 C 0 0 -5.7018 1.1340 -3.9797 C 0 0 -6.3115 2.3415 -3.6995 C 0 0 -7.6354 2.2507 -4.1938 C 0 0 -7.7512 0.9976 -4.7449 C 0 0 -2.9380 -2.6281 -4.5358 H 0 0 -1.3746 -3.2986 -4.2163 H 0 0 0.3854 3.7571 -0.9037 H 0 0 1.1627 2.2046 -1.1546 H 0 0 1.1988 -1.9722 0.5734 H 0 0 2.7674 -2.4731 1.2149 H 0 0 4.3088 0.8538 0.8656 H 0 0 4.5999 -0.8071 1.4001 H 0 0 2.7440 1.2721 2.6852 H 0 0 4.2761 0.6637 3.3059 H 0 0 0.7266 -0.5646 2.4797 H 0 0 1.1723 -2.2033 3.0070 H 0 0 3.8388 -1.6243 -0.8700 H 0 0 3.7118 0.0957 -1.2388 H 0 0 1.4943 -1.9633 -1.5952 H 0 0 2.4268 -1.1371 -2.8528 H 0 0 4.7131 -0.5883 5.0471 H 0 0 0.3554 -1.0142 7.3626 H 0 0 4.6541 -0.6334 7.4721 H 0 0 -1.5345 3.1213 -1.8272 H 0 0 -5.8625 3.1884 -3.1990 H 0 0 -8.4070 3.0057 -4.1528 H 0 0 -8.5537 0.4695 -5.2387 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 19 > 1.31055 > 85.48442 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.7052 -2.4994 9.6250 I 0 0 3.3995 -3.5227 4.3835 F 0 0 -7.1988 1.2486 -3.8618 O 0 0 2.3116 -0.0430 0.8951 N 0 0 2.7049 -0.8607 3.6132 N 0 0 0.8420 0.5238 -2.5319 N 0 0 -3.1796 0.4681 -2.7488 N 0 0 -1.2152 -0.2389 -1.7473 N 0 0 -3.5229 1.7789 -4.4618 N 0 0 -4.5206 0.5068 -2.8471 N 0 0 -3.2819 -0.9853 -0.8966 N 0 0 0.7928 2.1753 -4.8573 N 0 0 1.5325 -1.1500 1.4742 C 0 0 2.6218 0.9410 1.9469 C 0 0 3.4159 0.3102 3.0925 C 0 0 2.2928 -1.8413 2.6104 C 0 0 1.5830 0.6184 -0.2017 C 0 0 2.9437 -1.2454 4.9318 C 0 0 1.4952 -0.2427 -1.4666 C 0 0 3.2605 -2.5621 5.3106 C 0 0 2.8502 -0.3054 5.9776 C 0 0 3.4797 -2.9292 6.6417 C 0 0 3.0665 -0.6557 7.3159 C 0 0 -0.4456 0.4949 -2.6338 C 0 0 3.3821 -1.9699 7.6427 C 0 0 -1.1766 1.2635 -3.7049 C 0 0 -2.5885 1.2299 -3.7149 C 0 0 -2.5156 -0.2664 -1.7766 C 0 0 -0.5356 1.9785 -4.6445 C 0 0 -4.6883 1.3164 -3.9005 C 0 0 -6.0223 1.6799 -4.4076 C 0 0 -6.2860 2.4979 -5.4892 C 0 0 -7.6951 2.5699 -5.6078 C 0 0 -8.2031 1.7934 -4.5946 C 0 0 -4.2956 -0.9895 -0.9442 H 0 0 -2.8520 -1.5426 -0.1662 H 0 0 1.0961 2.7582 -5.6274 H 0 0 1.4748 1.7442 -4.2464 H 0 0 0.5678 -0.7837 1.8507 H 0 0 1.3184 -1.9120 0.7180 H 0 0 3.2243 1.7563 1.5280 H 0 0 1.6985 1.3859 2.3426 H 0 0 4.4075 -0.0002 2.7377 H 0 0 3.5791 1.0816 3.8525 H 0 0 1.6206 -2.5906 3.0463 H 0 0 3.1726 -2.3609 2.2106 H 0 0 2.1090 1.5423 -0.4788 H 0 0 0.5813 0.9251 0.1268 H 0 0 0.9901 -1.1984 -1.2936 H 0 0 2.5061 -0.4946 -1.8086 H 0 0 2.5747 0.7265 5.7674 H 0 0 3.7279 -3.9627 6.8677 H 0 0 2.9758 0.1119 8.0800 H 0 0 -1.1009 2.5195 -5.3991 H 0 0 -5.5561 2.9869 -6.1195 H 0 0 -8.2673 3.1200 -6.3408 H 0 0 -9.2040 1.5398 -4.2772 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 20 > 1.32363 > 85.4975 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.6878 1.2449 8.7427 I 0 0 1.5758 -1.0297 6.1836 F 0 0 -5.9615 2.2814 -6.0814 O 0 0 1.3878 -1.6570 1.1778 N 0 0 2.7071 -0.8037 3.5708 N 0 0 -0.5685 -1.0230 -0.9052 N 0 0 -2.7514 0.6389 -3.8471 N 0 0 -0.7698 -0.3136 -3.1152 N 0 0 -4.5770 1.1585 -2.7668 N 0 0 -3.5507 1.1369 -4.8079 N 0 0 -1.0021 0.2814 -5.3840 N 0 0 -2.6112 -0.1615 0.8923 N 0 0 2.4744 -0.6661 1.1267 C 0 0 1.6240 -2.5920 2.2904 C 0 0 1.7020 -1.8632 3.6343 C 0 0 2.5789 0.1176 2.4384 C 0 0 1.2677 -2.4060 -0.0868 C 0 0 3.3372 -0.3463 4.7271 C 0 0 0.7399 -1.5729 -1.2618 C 0 0 2.7896 -0.4822 6.0150 C 0 0 4.6035 0.2678 4.6540 C 0 0 3.4478 -0.0322 7.1636 C 0 0 5.2773 0.7237 5.7938 C 0 0 -1.2546 -0.4277 -1.8234 C 0 0 4.6945 0.5719 7.0472 C 0 0 -2.6139 0.1594 -1.5442 C 0 0 -3.3684 0.6559 -2.6297 C 0 0 -1.4650 0.1809 -4.0981 C 0 0 -3.1267 0.2288 -0.3043 C 0 0 -4.6547 1.4341 -4.1107 C 0 0 -5.8550 2.0036 -4.7469 C 0 0 -7.0354 2.3337 -4.1098 C 0 0 -7.9067 2.8357 -5.1072 C 0 0 -7.2057 2.7828 -6.2877 C 0 0 -1.5678 0.6727 -6.1306 H 0 0 -0.0702 -0.0360 -5.6291 H 0 0 -3.1518 -0.0300 1.7381 H 0 0 -1.6918 -0.5826 0.9366 H 0 0 3.4340 -1.1575 0.9171 H 0 0 2.2974 0.0605 0.3269 H 0 0 0.8052 -3.3193 2.3486 H 0 0 2.5515 -3.1570 2.1262 H 0 0 0.7233 -1.4375 3.8892 H 0 0 1.9618 -2.6076 4.3968 H 0 0 3.4260 0.8065 2.3525 H 0 0 1.6816 0.7343 2.5785 H 0 0 0.5611 -3.2341 0.0593 H 0 0 2.2294 -2.8573 -0.3638 H 0 0 0.6551 -2.2365 -2.1316 H 0 0 1.4394 -0.7701 -1.5192 H 0 0 5.1080 0.3775 3.6959 H 0 0 2.9675 -0.1612 8.1296 H 0 0 6.2546 1.1848 5.6761 H 0 0 -4.1113 0.6603 -0.1442 H 0 0 -7.2506 2.2252 -3.0554 H 0 0 -8.9191 3.1902 -4.9795 H 0 0 -7.4392 3.0489 -7.3083 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 21 > 1.35406 > 85.52793 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.5752 -3.0741 9.1365 I 0 0 2.4172 -3.9139 4.8933 F 0 0 -6.2268 1.8482 -6.1608 O 0 0 1.3112 -0.4500 1.4587 N 0 0 2.7340 -1.3693 3.7675 N 0 0 0.3888 0.5855 -2.0462 N 0 0 -3.4045 1.8356 -2.5663 N 0 0 -1.5566 1.5484 -1.1992 N 0 0 -3.7154 1.3572 -4.6746 N 0 0 -4.6705 2.2310 -2.7921 N 0 0 -3.5162 2.5112 -0.3121 N 0 0 0.3621 -0.1580 -4.7966 N 0 0 2.7825 -0.4318 1.4964 C 0 0 0.8105 -1.5803 2.2600 C 0 0 1.2737 -1.4823 3.7149 C 0 0 3.3064 -0.3128 2.9318 C 0 0 0.7952 -0.5474 0.0822 C 0 0 3.3688 -1.7329 4.9565 C 0 0 1.0165 0.7326 -0.7309 C 0 0 3.1812 -3.0067 5.5231 C 0 0 4.2403 -0.8669 5.6422 C 0 0 3.8005 -3.3999 6.7116 C 0 0 4.8691 -1.2442 6.8353 C 0 0 -0.8235 0.9892 -2.2313 C 0 0 4.6436 -2.5103 7.3673 C 0 0 -1.5059 0.8643 -3.5705 C 0 0 -2.8388 1.3142 -3.6937 C 0 0 -2.7846 1.9581 -1.3307 C 0 0 -0.8936 0.3412 -4.6460 C 0 0 -4.8211 1.9220 -4.0867 C 0 0 -6.0652 2.1595 -4.8397 C 0 0 -7.2319 2.7159 -4.3503 C 0 0 -8.1503 2.7444 -5.4276 C 0 0 -7.4901 2.2058 -6.5052 C 0 0 -4.4730 2.8225 -0.4442 H 0 0 -3.1167 2.6264 0.6131 H 0 0 0.6545 -0.5166 -5.6969 H 0 0 1.0009 -0.1722 -4.0119 H 0 0 3.1740 0.4237 0.9364 H 0 0 3.1890 -1.3408 1.0330 H 0 0 -0.2864 -1.5846 2.2552 H 0 0 1.1442 -2.5348 1.8308 H 0 0 0.8259 -0.6015 4.1940 H 0 0 0.8959 -2.3590 4.2503 H 0 0 4.4001 -0.3929 2.8956 H 0 0 3.0503 0.6720 3.3432 H 0 0 1.2326 -1.4069 -0.4433 H 0 0 -0.2868 -0.7304 0.1210 H 0 0 0.6553 1.6147 -0.1888 H 0 0 2.0847 0.8997 -0.9037 H 0 0 4.4350 0.1367 5.2700 H 0 0 3.6179 -4.3993 7.0962 H 0 0 5.5261 -0.5324 7.3285 H 0 0 -1.4218 0.2686 -5.5933 H 0 0 -7.4078 3.0614 -3.3408 H 0 0 -9.1662 3.1120 -5.4176 H 0 0 -7.7655 2.0173 -7.5325 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 22 > 1.41553 > 85.5894 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 6.0013 -2.2309 9.1592 I 0 0 3.2926 -3.7467 4.8031 F 0 0 -7.0390 2.5594 -4.5260 O 0 0 1.4074 -0.5682 1.3941 N 0 0 2.9182 -1.1086 3.7672 N 0 0 0.2873 -0.2419 -2.1890 N 0 0 -3.5146 0.9388 -2.8012 N 0 0 -1.9205 -0.0768 -1.4616 N 0 0 -3.3484 1.8699 -4.7700 N 0 0 -4.7710 1.3445 -3.0609 N 0 0 -4.1492 0.0620 -0.7086 N 0 0 0.8997 0.9303 -4.7120 N 0 0 2.5661 -1.4741 1.3601 C 0 0 1.6368 0.4824 2.4003 C 0 0 1.8422 -0.1132 3.7947 C 0 0 2.8052 -2.1283 2.7250 C 0 0 1.1453 0.0465 0.0812 C 0 0 3.5854 -1.3834 4.9614 C 0 0 0.6272 -0.9556 -0.9562 C 0 0 3.7889 -2.6841 5.4558 C 0 0 4.1208 -0.3351 5.7364 C 0 0 4.4729 -2.9362 6.6488 C 0 0 4.8092 -0.5696 6.9328 C 0 0 -0.9254 0.1494 -2.3965 C 0 0 4.9818 -1.8730 7.3854 C 0 0 -1.3193 0.8757 -3.6578 C 0 0 -2.6692 1.2550 -3.8251 C 0 0 -3.1589 0.2861 -1.6291 C 0 0 -0.4350 1.1743 -4.6244 C 0 0 -4.6268 1.9056 -4.2683 C 0 0 -5.7560 2.5114 -4.9947 C 0 0 -5.6942 3.1124 -6.2371 C 0 0 -7.0065 3.5488 -6.5412 C 0 0 -7.7860 3.1886 -5.4687 C 0 0 -5.1073 0.3569 -0.8664 H 0 0 -3.9497 -0.4102 0.1667 H 0 0 1.4123 1.2339 -5.5304 H 0 0 1.3784 0.4473 -3.9625 H 0 0 2.4070 -2.2816 0.6380 H 0 0 3.4692 -0.9310 1.0502 H 0 0 0.7700 1.1532 2.4451 H 0 0 2.5090 1.0924 2.1286 H 0 0 0.9171 -0.5942 4.1384 H 0 0 2.0455 0.7127 4.4844 H 0 0 1.9802 -2.8129 2.9594 H 0 0 3.7285 -2.7161 2.6512 H 0 0 2.0403 0.5543 -0.3025 H 0 0 0.3784 0.8234 0.2007 H 0 0 -0.2127 -1.5382 -0.5594 H 0 0 1.4057 -1.6819 -1.2120 H 0 0 4.0334 0.6970 5.4022 H 0 0 4.5896 -3.9642 6.9808 H 0 0 5.2040 0.2790 7.4853 H 0 0 -0.7605 1.6992 -5.5189 H 0 0 -4.8136 3.2259 -6.8543 H 0 0 -7.3404 4.0619 -7.4313 H 0 0 -8.8346 3.3018 -5.2353 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 23 > 1.42582 > 85.59969 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.8901 -0.4197 8.4210 I 0 0 3.0257 0.6212 4.9185 F 0 0 -6.1174 0.1517 -2.1533 O 0 0 2.6532 -0.2266 -0.0178 N 0 0 1.7116 -0.4146 2.6724 N 0 0 2.0228 0.0849 -2.9440 N 0 0 -1.9189 -0.4446 -2.3268 N 0 0 0.2591 -1.2079 -2.1407 N 0 0 -2.7319 1.3440 -3.2806 N 0 0 -3.2416 -0.5470 -2.1036 N 0 0 -1.4960 -2.4803 -1.2178 N 0 0 1.3228 2.3921 -4.4658 N 0 0 3.1620 0.6854 1.0183 C 0 0 2.3606 -1.5363 0.5870 C 0 0 1.2942 -1.4051 1.6778 C 0 0 2.1292 0.8831 2.1311 C 0 0 3.6146 -0.3400 -1.1270 C 0 0 1.1239 -0.4229 3.9397 C 0 0 2.9809 -0.8857 -2.4132 C 0 0 1.7862 0.1231 5.0541 C 0 0 -0.1424 -0.9874 4.1805 C 0 0 1.2242 0.1320 6.3328 C 0 0 -0.7213 -0.9862 5.4557 C 0 0 0.7536 -0.0978 -2.8006 C 0 0 -0.0354 -0.4229 6.5276 C 0 0 -0.2542 0.8946 -3.3228 C 0 0 -1.6199 0.6863 -3.0301 C 0 0 -1.0043 -1.3929 -1.8914 C 0 0 0.1001 1.9675 -4.0498 C 0 0 -3.6997 0.5619 -2.6984 C 0 0 -5.1310 0.9084 -2.7213 C 0 0 -5.6868 2.0293 -3.3073 C 0 0 -7.0831 1.9518 -3.0852 C 0 0 -7.2929 0.7920 -2.3791 C 0 0 -2.4876 -2.5983 -1.0374 H 0 0 -0.8745 -3.2041 -0.8732 H 0 0 1.3998 3.2391 -5.0147 H 0 0 2.1526 1.8646 -4.2260 H 0 0 4.0997 0.3034 1.4439 H 0 0 3.3768 1.6680 0.5808 H 0 0 1.9857 -2.2414 -0.1615 H 0 0 3.2724 -1.9752 1.0143 H 0 0 0.3363 -1.1099 1.2308 H 0 0 1.1653 -2.3913 2.1409 H 0 0 2.5726 1.5349 2.8906 H 0 0 1.2492 1.4078 1.7361 H 0 0 4.4691 -0.9654 -0.8389 H 0 0 4.0194 0.6532 -1.3639 H 0 0 2.5646 -1.8889 -2.2767 H 0 0 3.7731 -1.0027 -3.1625 H 0 0 -0.7200 -1.4264 3.3699 H 0 0 1.7881 0.5656 7.1539 H 0 0 -1.7062 -1.4280 5.5838 H 0 0 -0.6581 2.6606 -4.4055 H 0 0 -5.1561 2.8117 -3.8322 H 0 0 -7.8403 2.6547 -3.4007 H 0 0 -8.1729 0.3067 -1.9830 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 24 > 1.43853 > 85.6124 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.9320 -0.4608 9.5315 I 0 0 1.6369 -3.0267 4.8474 F 0 0 -6.0890 2.9305 -4.4160 O 0 0 2.5253 -0.9117 0.3959 N 0 0 2.4638 -0.8025 3.2504 N 0 0 0.8574 -0.5919 -1.9102 N 0 0 -2.1985 1.5831 -3.3674 N 0 0 0.0715 1.3186 -2.9847 N 0 0 -3.8872 0.2690 -2.9277 N 0 0 -3.2607 2.2833 -3.8060 N 0 0 -0.7065 3.2855 -4.0230 N 0 0 -1.0522 -2.6141 -1.3154 N 0 0 3.3235 -1.8486 1.1999 C 0 0 2.4340 0.3807 1.0887 C 0 0 1.7760 0.2255 2.4625 C 0 0 2.6829 -2.0794 2.5708 C 0 0 3.0904 -0.7870 -0.9592 C 0 0 2.3291 -0.7520 4.6390 C 0 0 2.1959 -0.0043 -1.9311 C 0 0 1.9440 -1.8537 5.4234 C 0 0 2.6019 0.4411 5.3380 C 0 0 1.8259 -1.7812 6.8145 C 0 0 2.4895 0.5314 6.7307 C 0 0 -0.1291 0.0802 -2.4006 C 0 0 2.1002 -0.5836 7.4649 C 0 0 -1.5412 -0.4420 -2.3556 C 0 0 -2.5786 0.3794 -2.8468 C 0 0 -0.8956 2.0553 -3.4495 C 0 0 -1.8470 -1.6494 -1.8514 C 0 0 -4.2684 1.4503 -3.5158 C 0 0 -5.6743 1.7812 -3.8035 C 0 0 -6.7701 0.9964 -3.5005 C 0 0 -7.9108 1.7025 -3.9522 C 0 0 -7.4428 2.8718 -4.5008 C 0 0 -1.4797 3.8383 -4.3786 H 0 0 0.2230 3.6818 -4.1104 H 0 0 -1.4671 -3.4683 -0.9651 H 0 0 -0.0521 -2.4714 -1.2506 H 0 0 3.3923 -2.8184 0.6920 H 0 0 4.3477 -1.4729 1.3271 H 0 0 1.8219 1.0865 0.5174 H 0 0 3.4301 0.8282 1.2036 H 0 0 0.7224 -0.0606 2.3428 H 0 0 1.7854 1.2073 2.9475 H 0 0 1.7291 -2.6086 2.4506 H 0 0 3.3605 -2.7190 3.1496 H 0 0 3.2150 -1.7939 -1.3795 H 0 0 4.0872 -0.3283 -0.9300 H 0 0 2.6169 -0.0833 -2.9403 H 0 0 2.1861 1.0563 -1.6551 H 0 0 2.9379 1.3278 4.8034 H 0 0 1.5156 -2.6662 7.3630 H 0 0 2.7167 1.4774 7.2149 H 0 0 -2.8799 -1.9869 -1.8305 H 0 0 -6.7556 0.0321 -3.0110 H 0 0 -8.9446 1.3957 -3.8843 H 0 0 -7.9191 3.7214 -4.9678 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 25 > 1.44975 > 85.62362 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.4151 -0.6397 8.6157 I 0 0 3.2786 0.2917 4.8509 F 0 0 -6.3291 0.6413 -2.0699 O 0 0 2.5173 -0.3721 -0.0571 N 0 0 1.7315 -0.5747 2.6831 N 0 0 1.7830 0.0465 -2.9606 N 0 0 -2.1728 -0.2044 -2.2540 N 0 0 -0.0459 -1.1053 -2.0914 N 0 0 -2.8803 1.6328 -3.1996 N 0 0 -3.4983 -0.2269 -2.0245 N 0 0 -1.8676 -2.2599 -1.1427 N 0 0 1.2282 2.4589 -4.3706 N 0 0 2.1635 -1.6740 0.5325 C 0 0 3.1476 0.4735 0.9694 C 0 0 2.2008 0.7080 2.1495 C 0 0 1.1796 -1.5010 1.6928 C 0 0 3.4111 -0.5260 -1.2175 C 0 0 1.2423 -0.5910 3.9907 C 0 0 2.6806 -1.0035 -2.4788 C 0 0 2.0227 -0.1315 5.0671 C 0 0 -0.0367 -1.0823 4.3115 C 0 0 1.5625 -0.1374 6.3859 C 0 0 -0.5144 -1.0950 5.6280 C 0 0 0.5100 -0.0347 -2.7676 C 0 0 0.2879 -0.6194 6.6609 C 0 0 -0.4345 1.0357 -3.2531 C 0 0 -1.8089 0.9089 -2.9548 C 0 0 -1.3153 -1.2081 -1.8261 C 0 0 -0.0165 2.1023 -3.9555 C 0 0 -3.8916 0.9077 -2.6176 C 0 0 -5.3006 1.3359 -2.6423 C 0 0 -5.7909 2.4825 -3.2373 C 0 0 -7.1895 2.4867 -3.0164 C 0 0 -7.4659 1.3461 -2.3020 C 0 0 -2.8625 -2.3133 -0.9498 H 0 0 -1.2901 -3.0222 -0.8048 H 0 0 1.3557 3.3144 -4.8964 H 0 0 2.0240 1.8731 -4.1523 H 0 0 1.6907 -2.3262 -0.2085 H 0 0 3.0643 -2.1917 0.8893 H 0 0 3.4028 1.4516 0.5437 H 0 0 4.0804 0.0171 1.3270 H 0 0 1.3352 1.3000 1.8238 H 0 0 2.7321 1.3079 2.8952 H 0 0 0.2194 -1.1241 1.3178 H 0 0 1.0082 -2.4897 2.1363 H 0 0 4.2348 -1.2127 -0.9839 H 0 0 3.8700 0.4427 -1.4575 H 0 0 2.1911 -1.9719 -2.3346 H 0 0 3.4284 -1.1744 -3.2628 H 0 0 -0.7025 -1.4514 3.5343 H 0 0 2.2153 0.2267 7.1743 H 0 0 -1.5134 -1.4785 5.8188 H 0 0 -0.7304 2.8524 -4.2859 H 0 0 -5.2160 3.2288 -3.7680 H 0 0 -7.9051 3.2292 -3.3386 H 0 0 -8.3725 0.9148 -1.9037 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 26 > 1.46322 > 85.63709 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.4981 -1.1377 8.5612 I 0 0 2.0033 -2.7979 4.1260 F 0 0 -6.3948 0.2866 -1.9849 O 0 0 2.4999 -0.0440 -0.0228 N 0 0 1.7353 -0.3986 2.7072 N 0 0 1.7335 0.4067 -2.9130 N 0 0 -2.1843 -0.2034 -2.2147 N 0 0 0.0114 -0.9277 -2.0882 N 0 0 -3.0478 1.6006 -3.0920 N 0 0 -3.5018 -0.3439 -1.9815 N 0 0 -1.7021 -2.2628 -1.1758 N 0 0 0.9692 2.7978 -4.2603 N 0 0 2.2576 -1.3901 0.5231 C 0 0 3.0551 0.8186 1.0322 C 0 0 2.0908 0.9342 2.2164 C 0 0 1.2628 -1.3378 1.6853 C 0 0 3.4042 -0.0829 -1.1846 C 0 0 1.2353 -0.5482 4.0020 C 0 0 2.7182 -0.5779 -2.4639 C 0 0 1.3560 -1.7673 4.6936 C 0 0 0.6058 0.5030 4.6937 C 0 0 0.8656 -1.9486 5.9888 C 0 0 0.1074 0.3385 5.9922 C 0 0 0.4723 0.2092 -2.7265 C 0 0 0.2374 -0.8897 6.6341 C 0 0 -0.5616 1.2097 -3.1777 C 0 0 -1.9187 0.9594 -2.8782 C 0 0 -1.2436 -1.1457 -1.8239 C 0 0 -0.2388 2.3268 -3.8512 C 0 0 -3.9915 0.7750 -2.5308 C 0 0 -5.4309 1.0878 -2.5299 C 0 0 -6.0173 2.2169 -3.0686 C 0 0 -7.4096 2.0977 -2.8404 C 0 0 -7.5866 0.9070 -2.1782 C 0 0 -2.6879 -2.4066 -0.9828 H 0 0 -1.0604 -2.9838 -0.8638 H 0 0 1.0208 3.6719 -4.7683 H 0 0 1.8128 2.2764 -4.0587 H 0 0 1.8407 -2.0538 -0.2407 H 0 0 3.1982 -1.8423 0.8656 H 0 0 3.2286 1.8281 0.6400 H 0 0 4.0227 0.4303 1.3780 H 0 0 1.1866 1.4763 1.9110 H 0 0 2.5903 1.5183 2.9994 H 0 0 0.2782 -1.0129 1.3238 H 0 0 1.1385 -2.3549 2.0705 H 0 0 4.2829 -0.7048 -0.9710 H 0 0 3.7794 0.9286 -1.3904 H 0 0 2.3141 -1.5892 -2.3542 H 0 0 3.4784 -0.6567 -3.2506 H 0 0 0.4707 1.4756 4.2253 H 0 0 0.9937 -2.9136 6.4713 H 0 0 -0.3778 1.1817 6.4772 H 0 0 -1.0152 3.0227 -4.1587 H 0 0 -5.5091 3.0313 -3.5663 H 0 0 -8.1856 2.7939 -3.1238 H 0 0 -8.4520 0.3860 -1.7956 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 27 > 1.47385 > 85.64772 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.4756 0.0477 8.1959 I 0 0 2.6827 0.9397 4.9406 F 0 0 -6.0045 -0.0804 -2.1330 O 0 0 2.6595 -0.2353 0.0424 N 0 0 1.5704 -0.2878 2.6798 N 0 0 2.1352 -0.0833 -2.9020 N 0 0 -1.8006 -0.6587 -2.3045 N 0 0 0.3844 -1.3978 -2.1011 N 0 0 -2.6308 1.0899 -3.3179 N 0 0 -3.1217 -0.7606 -2.0699 N 0 0 -1.3576 -2.6580 -1.1372 N 0 0 1.4045 2.0838 -4.6171 N 0 0 2.3746 -1.5158 0.7094 C 0 0 3.0900 0.7506 1.0452 C 0 0 1.9912 0.9856 2.0852 C 0 0 1.2439 -1.3524 1.7283 C 0 0 3.6713 -0.3808 -1.0160 C 0 0 0.8883 -0.2266 3.8983 C 0 0 3.1027 -1.0013 -2.2989 C 0 0 1.4489 0.4155 5.0174 C 0 0 -0.3787 -0.8101 4.0829 C 0 0 0.7877 0.5012 6.2445 C 0 0 -1.0567 -0.7330 5.3056 C 0 0 0.8679 -0.2983 -2.7876 C 0 0 -0.4708 -0.0736 6.3818 C 0 0 -0.1515 0.6489 -3.3687 C 0 0 -1.5135 0.4462 -3.0538 C 0 0 -0.8769 -1.5862 -1.8431 C 0 0 0.1887 1.6761 -4.1653 C 0 0 -3.5896 0.3260 -2.6977 C 0 0 -5.0217 0.6709 -2.7142 C 0 0 -5.5808 1.7859 -3.3083 C 0 0 -6.9757 1.7097 -3.0785 C 0 0 -7.1814 0.5565 -2.3608 C 0 0 -2.3476 -2.7800 -0.9510 H 0 0 -0.7288 -3.3672 -0.7760 H 0 0 1.4682 2.8925 -5.2225 H 0 0 2.2411 1.5787 -4.3539 H 0 0 2.0644 -2.2774 -0.0128 H 0 0 3.2735 -1.8961 1.2131 H 0 0 3.3030 1.7118 0.5607 H 0 0 4.0125 0.4206 1.5417 H 0 0 1.1243 1.4640 1.6109 H 0 0 2.3770 1.6908 2.8282 H 0 0 0.3054 -1.1182 1.2092 H 0 0 1.1176 -2.3113 2.2470 H 0 0 4.5247 -0.9719 -0.6616 H 0 0 4.0657 0.6083 -1.2851 H 0 0 2.7122 -2.0101 -2.1316 H 0 0 3.9233 -1.1240 -3.0154 H 0 0 -0.8810 -1.3220 3.2649 H 0 0 1.2742 1.0102 7.0720 H 0 0 -2.0387 -1.1912 5.3888 H 0 0 -0.5787 2.3363 -4.5606 H 0 0 -5.0527 2.5630 -3.8435 H 0 0 -7.7346 2.4092 -3.3965 H 0 0 -8.0596 0.0739 -1.9582 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 28 > 1.49908 > 85.67295 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.6776 -2.7480 9.6357 I 0 0 3.6600 0.6333 5.4903 F 0 0 -6.1376 1.3316 -5.9535 O 0 0 2.2755 -0.6515 0.8153 N 0 0 2.6739 -1.2559 3.5869 N 0 0 0.9023 0.6411 -2.4506 N 0 0 -3.0582 1.3656 -2.5776 N 0 0 -1.0838 1.2157 -1.3768 N 0 0 -3.4672 1.0793 -4.7037 N 0 0 -4.3821 1.5848 -2.6721 N 0 0 -3.0810 1.7691 -0.2564 N 0 0 0.7622 0.2277 -5.2698 N 0 0 2.4316 -2.0429 1.2732 C 0 0 1.6094 0.1370 1.8653 C 0 0 2.4076 0.1207 3.1731 C 0 0 3.2582 -2.1213 2.5584 C 0 0 1.5179 -0.6255 -0.4483 C 0 0 2.9191 -1.5634 4.9245 C 0 0 1.5901 0.7308 -1.1590 C 0 0 3.3794 -0.6247 5.8649 C 0 0 2.6837 -2.8645 5.4115 C 0 0 3.6004 -0.9512 7.2063 C 0 0 2.8985 -3.2085 6.7515 C 0 0 -0.3648 0.8848 -2.5126 C 0 0 3.3576 -2.2473 7.6455 C 0 0 -1.1272 0.8111 -3.8113 C 0 0 -2.5167 1.0636 -3.7935 C 0 0 -2.3641 1.4463 -1.3788 C 0 0 -0.5354 0.5113 -4.9796 C 0 0 -4.5915 1.3994 -3.9820 C 0 0 -5.9145 1.5228 -4.6187 C 0 0 -7.1048 1.8403 -3.9921 C 0 0 -8.1032 1.8420 -4.9961 C 0 0 -7.4633 1.5268 -6.1701 C 0 0 -4.0803 1.9430 -0.2878 H 0 0 -2.6276 1.8430 0.6480 H 0 0 1.0281 0.0158 -6.2233 H 0 0 1.4579 0.2225 -4.5349 H 0 0 1.4496 -2.5069 1.4386 H 0 0 2.9467 -2.6330 0.5051 H 0 0 1.5076 1.1836 1.5605 H 0 0 0.5975 -0.2484 2.0507 H 0 0 3.3532 0.6617 3.0417 H 0 0 1.8124 0.6492 3.9278 H 0 0 3.3059 -3.1719 2.8635 H 0 0 4.2896 -1.8003 2.3633 H 0 0 0.4733 -0.9198 -0.2826 H 0 0 1.9391 -1.3707 -1.1369 H 0 0 2.6384 0.9847 -1.3571 H 0 0 1.1936 1.5490 -0.5491 H 0 0 2.2951 -3.6376 4.7511 H 0 0 3.9636 -0.1815 7.8819 H 0 0 2.6934 -4.2270 7.0705 H 0 0 -1.1225 0.4668 -5.8933 H 0 0 -7.2449 2.0466 -2.9398 H 0 0 -9.1572 2.0475 -4.8767 H 0 0 -7.7922 1.4077 -7.1920 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 29 > 1.55685 > 85.73072 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.3954 -0.2776 8.1127 I 0 0 1.6925 -2.4288 4.3023 F 0 0 -5.8767 0.3566 -1.7868 O 0 0 2.7681 -0.1201 -0.0326 N 0 0 1.6971 -0.1952 2.6123 N 0 0 2.2003 0.1123 -2.9496 N 0 0 -1.7234 -0.3891 -2.2476 N 0 0 0.4409 -1.2093 -2.1794 N 0 0 -2.5351 1.4317 -3.1398 N 0 0 -3.0325 -0.4510 -1.9437 N 0 0 -1.3033 -2.4622 -1.2092 N 0 0 1.4618 2.2985 -4.6426 N 0 0 3.2301 0.8338 0.9862 C 0 0 2.4546 -1.4057 0.6109 C 0 0 1.3355 -1.2339 1.6410 C 0 0 2.1423 1.0767 2.0371 C 0 0 3.7659 -0.2728 -1.1035 C 0 0 1.0137 -0.1966 3.8316 C 0 0 3.1625 -0.8417 -2.3953 C 0 0 0.9978 -1.3358 4.6567 C 0 0 0.3215 0.9307 4.3107 C 0 0 0.3157 -1.3725 5.8752 C 0 0 -0.3691 0.9110 5.5290 C 0 0 0.9319 -0.0886 -2.8242 C 0 0 -0.3721 -0.2438 6.3055 C 0 0 -0.0815 0.8995 -3.3418 C 0 0 -1.4321 0.7362 -2.9633 C 0 0 -0.8145 -1.3702 -1.8774 C 0 0 0.2550 1.9275 -4.1383 C 0 0 -3.4891 0.6790 -2.4987 C 0 0 -4.9042 1.0793 -2.4192 C 0 0 -5.4554 2.2261 -2.9573 C 0 0 -6.8336 2.2029 -2.6338 C 0 0 -7.0387 1.0449 -1.9233 C 0 0 -2.2888 -2.5621 -0.9888 H 0 0 -0.6859 -3.2098 -0.9116 H 0 0 1.5267 3.1143 -5.2382 H 0 0 2.2908 1.7603 -4.4247 H 0 0 4.1451 0.4688 1.4718 H 0 0 3.4685 1.7979 0.5207 H 0 0 2.1202 -2.1430 -0.1258 H 0 0 3.3466 -1.8205 1.0997 H 0 0 0.4026 -0.9471 1.1379 H 0 0 1.1571 -2.2071 2.1094 H 0 0 2.5637 1.7278 2.8132 H 0 0 1.2930 1.5991 1.5777 H 0 0 4.6031 -0.9005 -0.7730 H 0 0 4.1899 0.7091 -1.3531 H 0 0 2.7556 -1.8476 -2.2502 H 0 0 3.9679 -0.9584 -3.1303 H 0 0 0.2859 1.8507 3.7315 H 0 0 0.3433 -2.2825 6.4681 H 0 0 -0.8969 1.8069 5.8458 H 0 0 -0.5068 2.6206 -4.4861 H 0 0 -4.9328 2.9914 -3.5145 H 0 0 -7.5825 2.9389 -2.8880 H 0 0 -7.9069 0.5909 -1.4685 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 30 > 1.5965 > 85.77037 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.1762 -2.3284 9.4157 I 0 0 4.0339 0.9578 5.3430 F 0 0 -5.9044 2.8679 -6.0053 O 0 0 1.4690 -0.4794 1.2519 N 0 0 2.8588 -0.9832 3.7018 N 0 0 0.3432 -0.2635 -2.3324 N 0 0 -3.5240 0.8088 -2.6938 N 0 0 -1.8139 -0.1481 -1.4606 N 0 0 -3.5253 1.7092 -4.6829 N 0 0 -4.8045 1.1833 -2.8648 N 0 0 -3.9849 -0.0523 -0.5498 N 0 0 0.7380 0.8750 -4.9245 N 0 0 2.6094 -1.4073 1.2899 C 0 0 1.6785 0.5970 2.2339 C 0 0 1.8056 0.0361 3.6520 C 0 0 2.7676 -2.0297 2.6811 C 0 0 1.2572 0.0934 -0.0877 C 0 0 3.3769 -1.2979 4.9619 C 0 0 0.7685 -0.9438 -1.1053 C 0 0 3.9398 -0.3064 5.7858 C 0 0 3.3792 -2.6094 5.4715 C 0 0 4.4545 -0.5862 7.0538 C 0 0 3.8897 -2.9073 6.7411 C 0 0 -0.8925 0.0894 -2.4660 C 0 0 4.4227 -1.8919 7.5297 C 0 0 -1.3954 0.7820 -3.7079 C 0 0 -2.7634 1.1263 -3.7815 C 0 0 -3.0692 0.1825 -1.5423 C 0 0 -0.5925 1.0859 -4.7415 C 0 0 -4.7635 1.7272 -4.0879 C 0 0 -5.9397 2.3067 -4.7596 C 0 0 -7.2255 2.3767 -4.2576 C 0 0 -8.0129 3.0129 -5.2477 C 0 0 -7.1622 3.2914 -6.2898 C 0 0 -4.9596 0.2141 -0.6428 H 0 0 -3.7103 -0.5056 0.3151 H 0 0 1.1799 1.1787 -5.7832 H 0 0 1.2842 0.4185 -4.2054 H 0 0 2.4654 -2.2290 0.5804 H 0 0 3.5363 -0.8900 1.0092 H 0 0 0.8268 1.2881 2.2212 H 0 0 2.5761 1.1786 1.9834 H 0 0 0.8533 -0.4133 3.9631 H 0 0 1.9977 0.8745 4.3292 H 0 0 1.9142 -2.6873 2.8917 H 0 0 3.6773 -2.6432 2.6735 H 0 0 2.1681 0.5811 -0.4595 H 0 0 0.4943 0.8798 -0.0171 H 0 0 -0.0238 -1.5743 -0.6835 H 0 0 1.5830 -1.6246 -1.3757 H 0 0 2.9594 -3.4317 4.8969 H 0 0 4.8776 0.2233 7.6418 H 0 0 3.8558 -3.9363 7.0904 H 0 0 -0.9969 1.5876 -5.6172 H 0 0 -7.5631 2.0158 -3.2956 H 0 0 -9.0684 3.2397 -5.2057 H 0 0 -7.2896 3.7622 -7.2535 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 31 > 1.60632 > 85.78019 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.3219 -2.0976 9.9457 I 0 0 0.9330 -0.9517 5.9571 F 0 0 -7.1480 1.0346 -4.8447 O 0 0 2.2707 -0.4104 1.1689 N 0 0 2.8717 -0.7987 3.9439 N 0 0 0.5069 0.1294 -2.1038 N 0 0 -3.4071 0.1488 -3.0555 N 0 0 -1.6675 -0.6255 -1.7370 N 0 0 -3.4203 1.5441 -4.7352 N 0 0 -4.7063 0.2117 -3.3972 N 0 0 -3.8619 -1.3789 -1.3212 N 0 0 0.8974 1.8956 -4.3036 N 0 0 1.2588 -0.9457 2.0957 C 0 0 3.1612 0.5123 1.8946 C 0 0 3.8642 -0.1841 3.0623 C 0 0 1.9056 -1.6751 3.2767 C 0 0 1.6520 0.2885 0.0284 C 0 0 3.2064 -1.0926 5.2664 C 0 0 0.9877 -0.6646 -0.9727 C 0 0 2.2189 -1.1875 6.2640 C 0 0 4.5357 -1.2874 5.6830 C 0 0 2.5217 -1.4754 7.5967 C 0 0 4.8568 -1.5785 7.0148 C 0 0 -0.7405 0.1302 -2.4324 C 0 0 3.8468 -1.6734 7.9673 C 0 0 -1.2565 0.9581 -3.5839 C 0 0 -2.6427 0.9455 -3.8574 C 0 0 -2.9396 -0.6346 -2.0102 C 0 0 -0.4483 1.7085 -4.3515 C 0 0 -4.6727 1.0749 -4.4201 C 0 0 -5.8917 1.4877 -5.1373 C 0 0 -5.9550 2.3782 -6.1918 C 0 0 -7.3196 2.4735 -6.5588 C 0 0 -8.0031 1.6374 -5.7095 C 0 0 -4.8486 -1.3673 -1.5589 H 0 0 -3.5799 -1.9712 -0.5475 H 0 0 1.3407 2.5156 -4.9698 H 0 0 1.4515 1.4232 -3.6005 H 0 0 0.6181 -0.1373 2.4733 H 0 0 0.6095 -1.6650 1.5866 H 0 0 3.9333 0.8964 1.2170 H 0 0 2.5952 1.3764 2.2690 H 0 0 4.5564 -0.9469 2.6836 H 0 0 4.4507 0.5708 3.6000 H 0 0 1.1069 -2.0107 3.9453 H 0 0 2.4209 -2.5776 2.9243 H 0 0 2.4279 0.8408 -0.5199 H 0 0 0.9272 1.0384 0.3720 H 0 0 0.2014 -1.2509 -0.4912 H 0 0 1.7287 -1.3801 -1.3482 H 0 0 5.3564 -1.2355 4.9707 H 0 0 1.7144 -1.5305 8.3213 H 0 0 5.8996 -1.7283 7.2809 H 0 0 -0.8609 2.2935 -5.1697 H 0 0 -5.1229 2.8995 -6.6454 H 0 0 -7.7500 3.0775 -7.3441 H 0 0 -9.0452 1.3760 -5.5956 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 32 > 1.60658 > 85.78045 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.6646 -0.5213 8.0591 I 0 0 1.3412 -2.7734 4.2411 F 0 0 -5.8696 0.7047 -1.8265 O 0 0 2.6995 -0.3970 0.0211 N 0 0 1.5721 -0.4859 2.6412 N 0 0 2.1918 0.0016 -2.8794 N 0 0 -1.7715 -0.2813 -2.2813 N 0 0 0.3346 -1.2406 -2.2153 N 0 0 -2.4479 1.6331 -3.0865 N 0 0 -3.0878 -0.2759 -2.0058 N 0 0 -1.5065 -2.4284 -1.3480 N 0 0 1.6364 2.3347 -4.4381 N 0 0 2.2654 -1.6766 0.6032 C 0 0 3.2193 0.4713 1.0868 C 0 0 2.1316 0.7653 2.1242 C 0 0 1.1461 -1.4535 1.6236 C 0 0 3.7014 -0.5881 -1.0395 C 0 0 0.8614 -0.4755 3.8452 C 0 0 3.0774 -1.0452 -2.3652 C 0 0 0.7298 -1.6402 4.6233 C 0 0 0.2522 0.6865 4.3531 C 0 0 0.0142 -1.6670 5.8222 C 0 0 -0.4696 0.6776 5.5537 C 0 0 0.9103 -0.1208 -2.7872 C 0 0 -0.5894 -0.5024 6.2818 C 0 0 -0.0261 0.9591 -3.2652 C 0 0 -1.3938 0.8609 -2.9273 C 0 0 -0.9349 -1.3366 -1.9471 C 0 0 0.3952 2.0103 -3.9874 C 0 0 -3.4603 0.9099 -2.5042 C 0 0 -4.8493 1.3940 -2.4189 C 0 0 -5.3243 2.5958 -2.9071 C 0 0 -6.7044 2.6423 -2.5935 C 0 0 -6.9860 1.4689 -1.9365 C 0 0 -2.5009 -2.4742 -1.1500 H 0 0 -0.9445 -3.2285 -1.0793 H 0 0 1.7695 3.1836 -4.9730 H 0 0 2.4244 1.7334 -4.2340 H 0 0 1.8831 -2.3507 -0.1700 H 0 0 3.1090 -2.1875 1.0863 H 0 0 3.5505 1.4288 0.6664 H 0 0 4.0879 0.0091 1.5748 H 0 0 1.3383 1.3716 1.6675 H 0 0 2.5865 1.3518 2.9322 H 0 0 0.2482 -1.0729 1.1189 H 0 0 0.8821 -2.4261 2.0502 H 0 0 4.4758 -1.2994 -0.7248 H 0 0 4.2128 0.3636 -1.2372 H 0 0 3.8832 -1.1803 -3.0967 H 0 0 2.5996 -2.0259 -2.2759 H 0 0 0.3066 1.6276 3.8106 H 0 0 -0.0508 -2.5987 6.3773 H 0 0 -0.9305 1.6014 5.8944 H 0 0 -0.3120 2.7709 -4.3086 H 0 0 -4.7511 3.3527 -3.4248 H 0 0 -7.4050 3.4335 -2.8180 H 0 0 -7.8836 1.0497 -1.5060 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 33 > 1.61941 > 85.79328 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.0965 -0.5477 8.7533 I 0 0 1.5667 -2.9059 4.2421 F 0 0 -6.3656 0.7894 -2.6464 O 0 0 2.6625 -0.4480 0.0201 N 0 0 1.9630 -0.5432 2.7895 N 0 0 1.7821 0.0509 -2.7649 N 0 0 -2.2296 -0.1494 -2.4812 N 0 0 -0.1505 -1.1395 -2.2369 N 0 0 -2.7927 1.8488 -3.1595 N 0 0 -3.5732 -0.1661 -2.4164 N 0 0 -2.0888 -2.3684 -1.7025 N 0 0 1.4406 2.7477 -3.6078 N 0 0 2.0667 -1.6602 0.6044 C 0 0 3.4953 0.2241 1.0304 C 0 0 2.6671 0.6239 2.2547 C 0 0 1.1888 -1.3114 1.8094 C 0 0 3.4610 -0.7515 -1.1800 C 0 0 1.5058 -0.5298 4.1086 C 0 0 2.6059 -1.1017 -2.4043 C 0 0 1.2883 -1.7251 4.8178 C 0 0 1.2576 0.6652 4.8088 C 0 0 0.8309 -1.7440 6.1374 C 0 0 0.7978 0.6648 6.1316 C 0 0 0.4965 0.0025 -2.6729 C 0 0 0.5835 -0.5421 6.7903 C 0 0 -0.3666 1.1868 -3.0286 C 0 0 -1.7687 1.0562 -2.9246 C 0 0 -1.4437 -1.2394 -2.1350 C 0 0 0.1493 2.3599 -3.4324 C 0 0 -3.8767 1.0673 -2.8409 C 0 0 -5.2666 1.5399 -2.9572 C 0 0 -5.6666 2.7888 -3.3921 C 0 0 -7.0818 2.7991 -3.3455 C 0 0 -7.4570 1.5601 -2.8855 C 0 0 -3.1001 -2.4174 -1.6344 H 0 0 -1.5675 -3.1966 -1.4360 H 0 0 1.6437 3.6888 -3.9204 H 0 0 2.1954 2.0991 -3.4235 H 0 0 1.4348 -2.1766 -0.1246 H 0 0 2.8502 -2.3658 0.9116 H 0 0 3.9353 1.1364 0.6091 H 0 0 4.3244 -0.4265 1.3404 H 0 0 1.9460 1.4045 1.9800 H 0 0 3.3540 1.0416 3.0014 H 0 0 0.3248 -0.7162 1.4850 H 0 0 0.7928 -2.2456 2.2202 H 0 0 4.1719 -1.5636 -0.9810 H 0 0 4.0579 0.1309 -1.4480 H 0 0 2.0450 -2.0284 -2.2491 H 0 0 3.2772 -1.3045 -3.2473 H 0 0 1.3988 1.6313 4.3291 H 0 0 0.6866 -2.7004 6.6319 H 0 0 0.6139 1.6172 6.6221 H 0 0 -0.5083 3.1901 -3.6767 H 0 0 -5.0218 3.5976 -3.7074 H 0 0 -7.7439 3.6092 -3.6148 H 0 0 -8.4108 1.0946 -2.6847 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 34 > 1.62032 > 85.79419 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 6.4085 -2.9284 8.6133 I 0 0 1.7496 -1.8590 6.2131 F 0 0 -6.4952 1.4124 -6.1074 O 0 0 1.3050 -0.4073 1.4168 N 0 0 2.8747 -1.2815 3.6492 N 0 0 0.2036 0.7953 -1.9819 N 0 0 -3.7332 1.4940 -2.4674 N 0 0 -1.8736 1.3639 -1.0919 N 0 0 -3.9517 1.1676 -4.6159 N 0 0 -5.0426 1.7150 -2.6846 N 0 0 -3.9636 1.9347 -0.1646 N 0 0 0.3079 0.2967 -4.7852 N 0 0 2.7510 -0.1394 1.4707 C 0 0 1.0182 -1.6833 2.0938 C 0 0 1.4640 -1.6555 3.5578 C 0 0 3.2542 -0.0699 2.9159 C 0 0 0.8028 -0.4533 0.0323 C 0 0 3.6337 -1.6361 4.7650 C 0 0 0.7961 0.9199 -0.6482 C 0 0 3.0750 -1.9433 6.0185 C 0 0 5.0370 -1.7268 4.6734 C 0 0 3.8547 -2.3103 7.1195 C 0 0 5.8329 -2.0936 5.7654 C 0 0 -1.0558 1.0205 -2.1543 C 0 0 5.2363 -2.3837 6.9874 C 0 0 -1.7020 0.9132 -3.5127 C 0 0 -3.0865 1.1675 -3.6240 C 0 0 -3.1486 1.5942 -1.2126 C 0 0 -1.0100 0.5858 -4.6170 C 0 0 -5.1344 1.5058 -4.0045 C 0 0 -6.3936 1.6237 -4.7608 C 0 0 -7.6343 1.9556 -4.2505 C 0 0 -8.5369 1.9461 -5.3415 C 0 0 -7.7943 1.6099 -6.4473 C 0 0 -4.9556 2.1088 -0.2890 H 0 0 -3.5935 2.0231 0.7756 H 0 0 0.6579 0.0698 -5.7075 H 0 0 0.9362 0.3096 -3.9919 H 0 0 3.3068 -0.9145 0.9262 H 0 0 2.9841 0.8215 1.0004 H 0 0 -0.0600 -1.8844 2.0741 H 0 0 1.5150 -2.5139 1.5738 H 0 0 0.8498 -0.9427 4.1223 H 0 0 1.2963 -2.6572 3.9725 H 0 0 4.3378 0.0848 2.8846 H 0 0 2.8231 0.8042 3.4215 H 0 0 -0.2322 -0.8203 0.0421 H 0 0 1.3766 -1.1691 -0.5716 H 0 0 1.8183 1.2870 -0.7867 H 0 0 0.2870 1.6668 -0.0275 H 0 0 5.5407 -1.5372 3.7272 H 0 0 3.3623 -2.5276 8.0634 H 0 0 6.9102 -2.1512 5.6330 H 0 0 -1.5145 0.5193 -5.5776 H 0 0 -7.8687 2.1789 -3.2187 H 0 0 -9.5961 2.1582 -5.3220 H 0 0 -8.0293 1.4766 -7.4931 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 35 > 1.64637 > 85.82024 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.7349 -0.3827 9.1270 I 0 0 1.6544 -2.8435 4.4593 F 0 0 -6.5700 0.5228 -3.3396 O 0 0 2.7379 -0.4569 0.1899 N 0 0 2.2805 -0.5310 3.0116 N 0 0 1.5449 0.0593 -2.4123 N 0 0 -2.4374 -0.3194 -2.8622 N 0 0 -0.3496 -1.2851 -2.5925 N 0 0 -3.0364 1.7747 -3.0242 N 0 0 -3.7744 -0.3877 -2.9964 N 0 0 -2.2544 -2.6650 -2.7346 N 0 0 1.1590 2.8681 -2.6511 N 0 0 1.9917 -1.5680 0.8004 C 0 0 3.7532 0.0375 1.1335 C 0 0 3.1115 0.5268 2.4345 C 0 0 1.3034 -1.1278 2.0958 C 0 0 3.3739 -0.8445 -1.0823 C 0 0 1.9431 -0.4829 4.3662 C 0 0 2.3722 -1.1278 -2.2102 C 0 0 1.6062 -1.6507 5.0742 C 0 0 1.9355 0.7173 5.1003 C 0 0 1.2591 -1.6359 6.4269 C 0 0 1.5889 0.7506 6.4569 C 0 0 0.2701 -0.0486 -2.5746 C 0 0 1.2487 -0.4279 7.1146 C 0 0 -0.6093 1.1640 -2.7465 C 0 0 -2.0019 0.9739 -2.8814 C 0 0 -1.6345 -1.4428 -2.7240 C 0 0 -0.1178 2.4145 -2.7655 C 0 0 -4.1002 0.9079 -3.0901 C 0 0 -5.4930 1.3595 -3.2502 C 0 0 -5.9178 2.6715 -3.3323 C 0 0 -7.3256 2.6324 -3.4794 C 0 0 -7.6722 1.3030 -3.4786 C 0 0 -3.2596 -2.7577 -2.8387 H 0 0 -1.7197 -3.5213 -2.6364 H 0 0 1.3432 3.8628 -2.6869 H 0 0 1.9215 2.2143 -2.5267 H 0 0 1.2087 -1.9273 0.1247 H 0 0 2.6608 -2.4137 1.0073 H 0 0 4.3003 0.8783 0.6901 H 0 0 4.4864 -0.7494 1.3563 H 0 0 2.5034 1.4194 2.2391 H 0 0 3.9188 0.8079 3.1221 H 0 0 0.5217 -0.3897 1.8720 H 0 0 0.8007 -2.0008 2.5242 H 0 0 4.0251 -1.7172 -0.9444 H 0 0 4.0153 -0.0201 -1.4216 H 0 0 2.9301 -1.3215 -3.1338 H 0 0 1.8080 -2.0394 -1.9909 H 0 0 2.1813 1.6636 4.6235 H 0 0 1.0117 -2.5726 6.9185 H 0 0 1.5897 1.7066 6.9742 H 0 0 -0.7871 3.2622 -2.8881 H 0 0 -5.2945 3.5542 -3.2910 H 0 0 -8.0017 3.4699 -3.5742 H 0 0 -8.6108 0.7752 -3.5635 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 36 > 1.67294 > 85.84681 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.9326 -0.7737 8.6079 I 0 0 -0.9965 -1.7074 3.3420 F 0 0 -5.9502 0.6989 -2.2062 O 0 0 2.6711 -0.4134 0.1859 N 0 0 1.6036 -0.6321 2.8285 N 0 0 2.1827 0.0445 -2.7524 N 0 0 -1.8059 -0.2127 -2.2839 N 0 0 0.3025 -1.1419 -2.0553 N 0 0 -2.4526 1.6591 -3.2049 N 0 0 -3.1390 -0.2217 -2.1036 N 0 0 -1.5717 -2.3072 -1.2301 N 0 0 1.7039 2.4287 -4.2422 N 0 0 3.2006 0.4200 1.2756 C 0 0 2.2697 -1.7210 0.7283 C 0 0 1.1715 -1.5599 1.7830 C 0 0 2.1418 0.6491 2.3574 C 0 0 3.6655 -0.5514 -0.8912 C 0 0 1.0161 -0.6671 4.0942 C 0 0 3.0489 -1.0079 -2.2199 C 0 0 -0.2533 -1.2178 4.3468 C 0 0 1.7023 -0.1547 5.2135 C 0 0 -0.8170 -1.2521 5.6258 C 0 0 1.1531 -0.1817 6.5013 C 0 0 0.8993 -0.0512 -2.6611 C 0 0 -0.1085 -0.7308 6.7019 C 0 0 -0.0152 1.0258 -3.1872 C 0 0 -1.4012 0.9124 -2.9421 C 0 0 -0.9787 -1.2396 -1.8518 C 0 0 0.4404 2.0865 -3.8745 C 0 0 -3.4939 0.9359 -2.6758 C 0 0 -4.8936 1.3912 -2.7278 C 0 0 -5.3457 2.5651 -3.2988 C 0 0 -6.7495 2.5898 -3.1154 C 0 0 -7.0668 1.4328 -2.4458 C 0 0 -2.5748 -2.3559 -1.0844 H 0 0 -1.0172 -3.0853 -0.8896 H 0 0 1.8601 3.2793 -4.7681 H 0 0 2.4844 1.8353 -3.9915 H 0 0 4.0920 -0.0431 1.7198 H 0 0 3.5008 1.4008 0.8868 H 0 0 1.8798 -2.3723 -0.0603 H 0 0 3.1332 -2.2353 1.1719 H 0 0 0.2523 -1.1907 1.3110 H 0 0 0.9681 -2.5532 2.2017 H 0 0 2.6053 1.2344 3.1583 H 0 0 1.3196 1.2554 1.9547 H 0 0 4.4653 -1.2425 -0.5960 H 0 0 4.1434 0.4203 -1.0750 H 0 0 2.5594 -1.9835 -2.1366 H 0 0 3.8614 -1.1549 -2.9417 H 0 0 2.7042 0.2565 5.1049 H 0 0 -1.8061 -1.6836 5.7531 H 0 0 1.7316 0.2254 7.3265 H 0 0 -0.2528 2.8422 -4.2348 H 0 0 -4.7424 3.3168 -3.7891 H 0 0 -7.4417 3.3563 -3.4323 H 0 0 -7.9919 1.0073 -2.0856 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 37 > 1.68582 > 85.85969 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.8926 -0.1851 9.4723 I 0 0 -0.1234 -0.5564 4.5336 F 0 0 -6.7628 0.4745 -3.8010 O 0 0 2.6336 -0.5220 0.3351 N 0 0 2.4028 -0.5320 3.1888 N 0 0 1.2276 -0.0092 -2.1585 N 0 0 -2.6558 -0.3610 -3.1513 N 0 0 -0.5815 -1.3312 -2.7967 N 0 0 -3.2879 1.7294 -3.0953 N 0 0 -3.9725 -0.4265 -3.4196 N 0 0 -2.4217 -2.6973 -3.3444 N 0 0 0.8390 2.8080 -2.2226 N 0 0 3.7473 -0.0671 1.1815 C 0 0 1.8950 -1.5900 1.0239 C 0 0 1.3383 -1.1073 2.3670 C 0 0 3.2431 0.4691 2.5230 C 0 0 3.1403 -0.9509 -0.9816 C 0 0 2.2618 -0.4488 4.5755 C 0 0 2.0335 -1.2195 -2.0112 C 0 0 1.0192 -0.4837 5.2341 C 0 0 3.3978 -0.3450 5.4036 C 0 0 0.9032 -0.4092 6.6255 C 0 0 3.2997 -0.2693 6.7983 C 0 0 -0.0067 -0.1029 -2.5227 C 0 0 2.0489 -0.3002 7.4047 C 0 0 -0.8847 1.1143 -2.6623 C 0 0 -2.2526 0.9286 -2.9580 C 0 0 -1.8406 -1.4829 -3.0892 C 0 0 -0.4135 2.3635 -2.5105 C 0 0 -4.3206 0.8658 -3.3680 C 0 0 -5.7088 1.3137 -3.5718 C 0 0 -6.1539 2.6216 -3.5538 C 0 0 -7.5519 2.5764 -3.7750 C 0 0 -7.8719 1.2481 -3.9188 C 0 0 -3.4058 -2.7845 -3.5757 H 0 0 -1.8772 -3.5524 -3.3115 H 0 0 1.0132 3.8019 -2.1426 H 0 0 1.5915 2.1465 -2.0787 H 0 0 4.4596 -0.8848 1.3559 H 0 0 4.2937 0.7408 0.6796 H 0 0 1.0415 -1.9222 0.4238 H 0 0 2.5414 -2.4631 1.1851 H 0 0 0.5530 -0.3599 2.1963 H 0 0 0.8857 -1.9738 2.8646 H 0 0 4.1180 0.7526 3.1172 H 0 0 2.6555 1.3831 2.3662 H 0 0 3.7738 -1.8422 -0.8859 H 0 0 3.7740 -0.1529 -1.3912 H 0 0 1.4488 -2.0954 -1.7111 H 0 0 2.5006 -1.4541 -2.9751 H 0 0 4.3970 -0.3482 4.9718 H 0 0 -0.0872 -0.4333 7.0724 H 0 0 4.2118 -0.1942 7.3846 H 0 0 -1.0786 3.2162 -2.6220 H 0 0 -5.5513 3.5056 -3.3960 H 0 0 -8.2394 3.4088 -3.8207 H 0 0 -8.7947 0.7167 -4.0983 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 38 > 1.69566 > 85.86953 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.2869 -0.4715 8.9982 I 0 0 3.7224 0.0566 4.9234 F 0 0 -6.6589 0.2913 -2.9196 O 0 0 2.4664 -0.3928 0.0991 N 0 0 1.8879 -0.5529 2.8956 N 0 0 1.5105 0.0605 -2.6924 N 0 0 -2.4852 -0.3447 -2.4532 N 0 0 -0.3604 -1.1835 -2.0697 N 0 0 -3.1399 1.5763 -3.2603 N 0 0 -3.8266 -0.4520 -2.4625 N 0 0 -2.2401 -2.4977 -1.5276 N 0 0 1.0412 2.7798 -3.4080 N 0 0 1.9823 -1.6464 0.7002 C 0 0 3.2799 0.3419 1.0818 C 0 0 2.4712 0.6712 2.3387 C 0 0 1.1337 -1.3724 1.9455 C 0 0 3.2502 -0.6416 -1.1235 C 0 0 1.5207 -0.5397 4.2425 C 0 0 2.3879 -1.0491 -2.3239 C 0 0 2.4465 -0.2073 5.2481 C 0 0 0.2235 -0.8726 4.6737 C 0 0 2.1087 -0.1826 6.6034 C 0 0 -0.1329 -0.8519 6.0281 C 0 0 0.2307 -0.0354 -2.5652 C 0 0 0.8122 -0.5036 6.9884 C 0 0 -0.6879 1.0951 -2.9528 C 0 0 -2.0811 0.8695 -2.9276 C 0 0 -1.6484 -1.3591 -2.0089 C 0 0 -0.2296 2.3054 -3.3136 C 0 0 -4.1859 0.7349 -2.9685 C 0 0 -5.5941 1.1016 -3.1976 C 0 0 -6.0458 2.2963 -3.7242 C 0 0 -7.4581 2.2093 -3.7706 C 0 0 -7.7805 0.9713 -3.2698 C 0 0 -3.2487 -2.6054 -1.4907 H 0 0 -1.6803 -3.2719 -1.1873 H 0 0 1.1988 3.7370 -3.6975 H 0 0 1.8255 2.1796 -3.1870 H 0 0 1.3591 -2.2040 -0.0059 H 0 0 2.8274 -2.2946 0.9687 H 0 0 3.6263 1.2875 0.6476 H 0 0 4.1708 -0.2386 1.3567 H 0 0 1.6652 1.3752 2.0928 H 0 0 3.1343 1.1835 3.0429 H 0 0 0.2047 -0.8617 1.6608 H 0 0 0.8687 -2.3404 2.3888 H 0 0 4.0182 -1.4053 -0.9450 H 0 0 3.7818 0.2769 -1.4061 H 0 0 1.8690 -1.9956 -2.1452 H 0 0 3.0524 -1.2384 -3.1756 H 0 0 -0.5506 -1.1381 3.9571 H 0 0 2.8703 0.0786 7.3326 H 0 0 -1.1521 -1.1089 6.3049 H 0 0 -0.9261 3.0946 -3.5852 H 0 0 -5.4362 3.1319 -4.0404 H 0 0 -8.1521 2.9573 -4.1252 H 0 0 -8.7127 0.4506 -3.1069 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 39 > 1.69984 > 85.87371 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.4150 -0.6901 8.1738 I 0 0 1.6682 -2.5797 4.2222 F 0 0 -5.9255 0.5951 -1.6095 O 0 0 2.5855 -0.1164 -0.0375 N 0 0 1.5226 -0.3006 2.6054 N 0 0 2.0883 0.1633 -2.9850 N 0 0 -1.8211 -0.2742 -2.2220 N 0 0 0.3224 -1.1503 -2.2111 N 0 0 -2.6154 1.5520 -3.1197 N 0 0 -3.1177 -0.2920 -1.8659 N 0 0 -1.4253 -2.3504 -1.1809 N 0 0 1.3353 2.2073 -4.8549 N 0 0 3.0045 0.8299 1.0073 C 0 0 2.3080 -1.4279 0.5709 C 0 0 1.1876 -1.3219 1.6082 C 0 0 1.9068 1.0034 2.0614 C 0 0 3.6046 -0.2117 -1.0957 C 0 0 0.8698 -0.3711 3.8375 C 0 0 3.0467 -0.7800 -2.4078 C 0 0 0.9318 -1.5328 4.6284 C 0 0 0.1337 0.7056 4.3642 C 0 0 0.2868 -1.6372 5.8625 C 0 0 -0.5219 0.6174 5.5984 C 0 0 0.8195 -0.0402 -2.8695 C 0 0 -0.4444 -0.5566 6.3422 C 0 0 -0.1897 0.9379 -3.4103 C 0 0 -1.5271 0.8270 -2.9729 C 0 0 -0.9275 -1.2765 -1.8709 C 0 0 0.1396 1.9033 -4.2838 C 0 0 -3.5631 0.8412 -2.4236 C 0 0 -4.9616 1.2825 -2.2923 C 0 0 -5.5039 2.4368 -2.8236 C 0 0 -6.8684 2.4529 -2.4457 C 0 0 -7.0739 1.3119 -1.7086 C 0 0 -2.4059 -2.4193 -0.9287 H 0 0 -0.8196 -3.1121 -0.8954 H 0 0 1.3968 2.9741 -5.5130 H 0 0 2.1589 1.6646 -4.6282 H 0 0 3.9317 0.4897 1.4876 H 0 0 3.2060 1.8135 0.5657 H 0 0 1.9937 -2.1532 -0.1863 H 0 0 3.2119 -1.8308 1.0475 H 0 0 0.2431 -1.0505 1.1190 H 0 0 1.0415 -2.3129 2.0497 H 0 0 2.2985 1.6560 2.8514 H 0 0 1.0339 1.4963 1.6140 H 0 0 4.4586 -0.8143 -0.7615 H 0 0 3.9971 0.7895 -1.3194 H 0 0 2.6496 -1.7929 -2.2854 H 0 0 3.8755 -0.8780 -3.1191 H 0 0 0.0357 1.6368 3.8104 H 0 0 0.3760 -2.5603 6.4284 H 0 0 -1.0866 1.4755 5.9535 H 0 0 -0.6188 2.5900 -4.6504 H 0 0 -4.9843 3.1810 -3.4114 H 0 0 -7.6081 3.2041 -2.6817 H 0 0 -7.9336 0.8874 -1.2111 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 40 > 1.70581 > 85.87968 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.1897 -0.5806 8.7037 I 0 0 3.3776 0.3729 4.8247 F 0 0 -5.9143 2.3682 -3.0259 O 0 0 2.4728 -0.3233 -0.0550 N 0 0 1.7776 -0.5259 2.7092 N 0 0 1.6315 0.0717 -2.9289 N 0 0 -2.2975 -0.2720 -2.1181 N 0 0 -0.1464 -1.1225 -2.0127 N 0 0 -3.0716 1.5527 -3.0349 N 0 0 -3.6159 -0.3276 -1.8565 N 0 0 -1.9160 -2.3237 -1.0240 N 0 0 0.9879 2.4908 -4.2884 N 0 0 2.1568 -1.6280 0.5497 C 0 0 3.1245 0.5343 0.9478 C 0 0 2.2120 0.7608 2.1562 C 0 0 1.2081 -1.4643 1.7404 C 0 0 3.3296 -0.4678 -1.2440 C 0 0 1.3284 -0.5418 4.0313 C 0 0 2.5648 -0.9611 -2.4785 C 0 0 2.1346 -0.0654 5.0810 C 0 0 0.0667 -1.0484 4.3935 C 0 0 1.7142 -0.0685 6.4130 C 0 0 -0.3713 -1.0584 5.7237 C 0 0 0.3667 -0.0370 -2.6988 C 0 0 0.4549 -0.5651 6.7290 C 0 0 -0.6141 1.0157 -3.1500 C 0 0 -1.9776 0.8535 -2.8206 C 0 0 -1.4060 -1.2565 -1.7163 C 0 0 -0.2379 2.0997 -3.8491 C 0 0 -4.0509 0.8008 -2.4326 C 0 0 -5.4632 1.2211 -2.4352 C 0 0 -6.5256 0.5476 -1.8628 C 0 0 -7.6820 1.3240 -2.1177 C 0 0 -7.2562 2.4199 -2.8281 C 0 0 -2.9044 -2.4022 -0.8076 H 0 0 -1.3120 -3.0729 -0.7033 H 0 0 1.0824 3.3542 -4.8081 H 0 0 1.8024 1.9221 -4.0951 H 0 0 1.6702 -2.2897 -0.1736 H 0 0 3.0759 -2.1312 0.8794 H 0 0 3.3535 1.5141 0.5110 H 0 0 4.0741 0.0913 1.2773 H 0 0 1.3288 1.3398 1.8556 H 0 0 2.7585 1.3710 2.8823 H 0 0 0.2311 -1.1030 1.3945 H 0 0 1.0653 -2.4535 2.1930 H 0 0 4.1713 -1.1405 -1.0360 H 0 0 3.7646 0.5072 -1.5023 H 0 0 2.0991 -1.9383 -2.3154 H 0 0 3.2877 -1.1194 -3.2879 H 0 0 -0.6169 -1.4317 3.6390 H 0 0 2.3855 0.3095 7.1790 H 0 0 -1.3591 -1.4536 5.9464 H 0 0 -0.9771 2.8362 -4.1538 H 0 0 -6.4810 -0.3898 -1.3255 H 0 0 -8.6981 1.1094 -1.8200 H 0 0 -7.7571 3.2814 -3.2449 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 41 > 1.7358 > 85.90967 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.7812 -0.8689 8.4694 I 0 0 0.3715 1.7964 3.9778 F 0 0 -6.0483 0.2412 -1.9753 O 0 0 2.6669 -0.2094 0.0031 N 0 0 1.6994 -0.3814 2.6861 N 0 0 2.0663 0.0683 -2.9396 N 0 0 -1.8676 -0.4333 -2.2674 N 0 0 0.3063 -1.2167 -2.1140 N 0 0 -2.6817 1.3451 -3.2393 N 0 0 -3.1851 -0.5120 -2.0066 N 0 0 -1.4422 -2.4560 -1.1354 N 0 0 1.3476 2.2781 -4.5986 N 0 0 3.1473 0.7226 1.0340 C 0 0 2.3998 -1.5189 0.6194 C 0 0 1.3252 -1.4041 1.7033 C 0 0 2.0976 0.9130 2.1324 C 0 0 3.6399 -0.3138 -1.0970 C 0 0 1.1351 -0.4648 3.9597 C 0 0 3.0281 -0.8842 -2.3834 C 0 0 0.5028 0.6152 4.6014 C 0 0 1.1959 -1.6694 4.6886 C 0 0 -0.0458 0.5112 5.8830 C 0 0 0.6531 -1.7906 5.9734 C 0 0 0.7979 -0.1190 -2.7966 C 0 0 0.0312 -0.6970 6.5658 C 0 0 -0.2133 0.8572 -3.3412 C 0 0 -1.5727 0.6767 -3.0049 C 0 0 -0.9536 -1.3844 -1.8360 C 0 0 0.1324 1.8889 -4.1291 C 0 0 -3.6436 0.5916 -2.6115 C 0 0 -5.0688 0.9631 -2.5975 C 0 0 -5.6244 2.0773 -3.1963 C 0 0 -7.0134 2.0326 -2.9247 C 0 0 -7.2192 0.8968 -2.1795 C 0 0 -2.4307 -2.5607 -0.9312 H 0 0 -0.8201 -3.1798 -0.7918 H 0 0 1.4164 3.0926 -5.1956 H 0 0 2.1785 1.7543 -4.3549 H 0 0 4.0866 0.3619 1.4746 H 0 0 3.3503 1.7048 0.5899 H 0 0 2.0448 -2.2381 -0.1254 H 0 0 3.3182 -1.9347 1.0555 H 0 0 0.3625 -1.1316 1.2516 H 0 0 1.1963 -2.3952 2.1510 H 0 0 2.5414 1.5501 2.9071 H 0 0 1.2203 1.4301 1.7231 H 0 0 4.5037 -0.9198 -0.7954 H 0 0 4.0270 0.6851 -1.3396 H 0 0 2.6210 -1.8903 -2.2395 H 0 0 3.8310 -1.0019 -3.1212 H 0 0 1.6989 -2.5404 4.2727 H 0 0 -0.5290 1.3808 6.3201 H 0 0 0.7346 -2.7441 6.4887 H 0 0 -0.6282 2.5711 -4.5000 H 0 0 -5.0982 2.8347 -3.7611 H 0 0 -7.7685 2.7407 -3.2341 H 0 0 -8.0934 0.4390 -1.7402 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 42 > 1.75183 > 85.9257 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.9495 -2.1500 9.7209 I 0 0 5.0419 -0.6062 5.0447 F 0 0 -6.0278 2.5650 -5.4696 O 0 0 2.3792 -0.3021 0.7556 N 0 0 2.6159 -0.8427 3.5584 N 0 0 0.9423 0.1021 -2.7088 N 0 0 -3.0725 0.4339 -2.7142 N 0 0 -1.1284 -0.3808 -1.7577 N 0 0 -3.3935 1.6065 -4.5280 N 0 0 -4.4056 0.6115 -2.7376 N 0 0 -3.1981 -0.8200 -0.7230 N 0 0 0.9012 1.4707 -5.2191 N 0 0 1.3945 -1.1498 1.4512 C 0 0 2.8926 0.7175 1.6870 C 0 0 3.5467 0.0850 2.9189 C 0 0 2.0117 -1.8388 2.6707 C 0 0 1.7834 0.3537 -0.4218 C 0 0 2.7212 -1.1428 4.9147 C 0 0 1.5705 -0.6134 -1.5925 C 0 0 3.9106 -1.0002 5.6502 C 0 0 1.5962 -1.5914 5.6347 C 0 0 3.9879 -1.2879 7.0160 C 0 0 1.6550 -1.8822 7.0028 C 0 0 -0.3471 0.1846 -2.7509 C 0 0 2.8543 -1.7282 7.6893 C 0 0 -1.0671 0.9079 -3.8608 C 0 0 -2.4725 1.0296 -3.7857 C 0 0 -2.4236 -0.2726 -1.7121 C 0 0 -0.4226 1.4444 -4.9106 C 0 0 -4.5596 1.3342 -3.8547 C 0 0 -5.8653 1.8165 -4.3377 C 0 0 -7.0953 1.6025 -3.7447 C 0 0 -8.0546 2.2571 -4.5549 C 0 0 -7.3540 2.8262 -5.5905 C 0 0 -4.2075 -0.7169 -0.7105 H 0 0 -2.7774 -1.3461 0.0354 H 0 0 1.2097 1.9341 -6.0645 H 0 0 1.5750 1.0336 -4.6034 H 0 0 0.5287 -0.5532 1.7689 H 0 0 1.0216 -1.9362 0.7874 H 0 0 3.6474 1.3351 1.1848 H 0 0 2.0823 1.3867 2.0071 H 0 0 4.4635 -0.4440 2.6303 H 0 0 3.8214 0.8994 3.6006 H 0 0 1.2261 -2.4247 3.1595 H 0 0 2.7841 -2.5505 2.3511 H 0 0 2.4575 1.1430 -0.7814 H 0 0 0.8456 0.8568 -0.1523 H 0 0 0.9937 -1.5016 -1.3149 H 0 0 2.5425 -0.9873 -1.9361 H 0 0 0.6317 -1.6947 5.1407 H 0 0 4.9391 -1.1639 7.5267 H 0 0 0.7523 -2.2177 7.5065 H 0 0 -0.9799 1.9603 -5.6883 H 0 0 -7.2863 1.0458 -2.8376 H 0 0 -9.1228 2.3075 -4.4015 H 0 0 -7.6373 3.4180 -6.4488 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 43 > 1.7933 > 85.96717 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.4920 -0.8998 8.6898 I 0 0 1.3786 -3.1329 4.1959 F 0 0 -5.3104 3.0398 -3.4802 O 0 0 2.6966 -0.5420 0.1113 N 0 0 1.8679 -0.7308 2.8403 N 0 0 1.9584 0.0849 -2.6895 N 0 0 -2.0650 -0.0464 -2.5783 N 0 0 -0.0161 -1.0875 -2.2937 N 0 0 -2.5625 1.9891 -3.1935 N 0 0 -3.4103 -0.0371 -2.5641 N 0 0 -1.9963 -2.2975 -1.8860 N 0 0 1.7006 2.8143 -3.4562 N 0 0 2.0595 -1.7673 0.6203 C 0 0 3.4895 0.0794 1.1842 C 0 0 2.6086 0.4458 2.3814 C 0 0 1.1324 -1.4543 1.7983 C 0 0 3.5464 -0.8105 -1.0615 C 0 0 1.3437 -0.7537 4.1347 C 0 0 2.7445 -1.0963 -2.3374 C 0 0 1.0810 -1.9682 4.7941 C 0 0 1.0692 0.4215 4.8584 C 0 0 0.5569 -2.0235 6.0876 C 0 0 0.5432 0.3846 6.1558 C 0 0 0.6693 0.0577 -2.6559 C 0 0 0.2863 -0.8400 6.7647 C 0 0 -0.1567 1.2713 -3.0013 C 0 0 -1.5640 1.1660 -2.9547 C 0 0 -1.3139 -1.1650 -2.2468 C 0 0 0.3964 2.4471 -3.3432 C 0 0 -3.6732 1.2197 -2.9460 C 0 0 -5.0369 1.7568 -3.0963 C 0 0 -6.2206 1.0763 -2.8827 C 0 0 -7.2677 1.9915 -3.1501 C 0 0 -6.6610 3.1705 -3.5090 C 0 0 -3.0102 -2.3289 -1.8581 H 0 0 -1.5009 -3.1455 -1.6325 H 0 0 1.9334 3.7617 -3.7258 H 0 0 2.4353 2.1447 -3.2662 H 0 0 1.4546 -2.2453 -0.1564 H 0 0 2.8195 -2.4957 0.9336 H 0 0 3.9610 0.9999 0.8189 H 0 0 4.2942 -0.5945 1.5081 H 0 0 1.9099 1.2444 2.1006 H 0 0 3.2632 0.8287 3.1742 H 0 0 0.2888 -0.8390 1.4581 H 0 0 0.7109 -2.3990 2.1563 H 0 0 4.2348 -1.6419 -0.8628 H 0 0 4.1688 0.0713 -1.2652 H 0 0 2.1612 -2.0175 -2.2452 H 0 0 3.4513 -1.2789 -3.1559 H 0 0 1.2416 1.4005 4.4168 H 0 0 0.3798 -2.9933 6.5439 H 0 0 0.3421 1.3231 6.6660 H 0 0 -0.2355 3.2986 -3.5824 H 0 0 -6.3255 0.0457 -2.5725 H 0 0 -8.3313 1.8119 -3.0883 H 0 0 -7.0302 4.1434 -3.7986 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 44 > 1.84676 > 86.02063 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.9049 -0.0769 9.1356 I 0 0 4.1304 -0.1815 4.8610 F 0 0 -5.9775 2.6471 -3.4754 O 0 0 2.5346 -0.4502 0.1303 N 0 0 2.1035 -0.4828 2.9561 N 0 0 1.3863 -0.0110 -2.5452 N 0 0 -2.6272 -0.3108 -2.5260 N 0 0 -0.5442 -1.2730 -2.2100 N 0 0 -3.1957 1.7254 -3.0740 N 0 0 -3.9706 -0.3646 -2.5728 N 0 0 -2.4821 -2.5830 -1.9206 N 0 0 1.0309 2.7675 -3.0448 N 0 0 1.8916 -1.6027 0.7814 C 0 0 3.5101 0.1573 1.0506 C 0 0 2.8372 0.6273 2.3418 C 0 0 1.1749 -1.1851 2.0696 C 0 0 3.1976 -0.8271 -1.1310 C 0 0 1.8225 -0.3920 4.3204 C 0 0 2.2165 -1.1779 -2.2564 C 0 0 2.8504 -0.2179 5.2646 C 0 0 0.5145 -0.4870 4.8292 C 0 0 2.6030 -0.1247 6.6359 C 0 0 0.2481 -0.3934 6.2009 C 0 0 0.0996 -0.0864 -2.5107 C 0 0 1.2952 -0.2107 7.0995 C 0 0 -0.7686 1.1125 -2.7980 C 0 0 -2.1697 0.9401 -2.8236 C 0 0 -1.8383 -1.4086 -2.2119 C 0 0 -0.2581 2.3348 -3.0229 C 0 0 -4.2771 0.8934 -2.9153 C 0 0 -5.6574 1.3676 -3.1169 C 0 0 -6.8135 0.6220 -2.9844 C 0 0 -7.8921 1.4913 -3.2776 C 0 0 -7.3301 2.7104 -3.5694 C 0 0 -3.4940 -2.6584 -1.9309 H 0 0 -1.9595 -3.4196 -1.6840 H 0 0 1.2300 3.7426 -3.2297 H 0 0 1.7875 2.1185 -2.8704 H 0 0 1.1421 -2.0546 0.1240 H 0 0 2.6352 -2.3781 1.0100 H 0 0 3.9778 1.0293 0.5774 H 0 0 4.3108 -0.5557 1.2894 H 0 0 2.1380 1.4457 2.1249 H 0 0 3.6115 1.0374 2.9983 H 0 0 0.3206 -0.5393 1.8297 H 0 0 0.7903 -2.0941 2.5488 H 0 0 3.8898 -1.6641 -0.9731 H 0 0 3.8014 0.0201 -1.4832 H 0 0 1.6576 -2.0869 -2.0153 H 0 0 2.7931 -1.4120 -3.1591 H 0 0 -0.3344 -0.6168 4.1616 H 0 0 3.4405 0.0044 7.3156 H 0 0 -0.7822 -0.4641 6.5400 H 0 0 -0.9188 3.1740 -3.2251 H 0 0 -6.8797 -0.4221 -2.7107 H 0 0 -8.9467 1.2569 -3.2760 H 0 0 -7.7346 3.6724 -3.8483 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 45 > 1.89221 > 86.06608 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.5481 -1.9077 8.9759 I 0 0 2.4628 0.9148 4.8465 F 0 0 -6.4150 0.4063 -3.6324 O 0 0 2.5664 -0.7252 0.1187 N 0 0 2.1110 -1.0847 2.9194 N 0 0 1.3710 -0.1695 -2.5007 N 0 0 -2.1860 1.7165 -2.5017 N 0 0 0.0991 1.7466 -2.1248 N 0 0 -3.4988 0.1254 -3.2193 N 0 0 -3.3998 2.2962 -2.5140 N 0 0 -1.1680 3.6916 -1.7191 N 0 0 -0.0112 -2.4688 -3.4451 N 0 0 3.2662 -1.7799 0.8706 C 0 0 2.3260 0.4313 0.9960 C 0 0 1.4860 0.0386 2.2150 C 0 0 2.4486 -2.2364 2.0817 C 0 0 3.3428 -0.3607 -1.0804 C 0 0 1.7607 -1.2813 4.2566 C 0 0 2.5749 0.5329 -2.0635 C 0 0 1.9212 -0.2591 5.2093 C 0 0 1.2505 -2.5034 4.7315 C 0 0 1.5791 -0.4235 6.5534 C 0 0 0.9016 -2.6855 6.0755 C 0 0 0.2265 0.4248 -2.5118 C 0 0 1.0648 -1.6419 6.9816 C 0 0 -1.0299 -0.2895 -2.9429 C 0 0 -2.2509 0.4195 -2.9216 C 0 0 -1.0351 2.3840 -2.1073 C 0 0 -1.0293 -1.5739 -3.3378 C 0 0 -4.1708 1.2946 -2.9573 C 0 0 -5.6259 1.4151 -3.1552 C 0 0 -6.4039 2.5284 -2.8990 C 0 0 -7.7340 2.1796 -3.2372 C 0 0 -7.6862 0.8798 -3.6795 C 0 0 -2.0667 4.1629 -1.7154 H 0 0 -0.3626 4.2309 -1.4205 H 0 0 -0.2028 -3.4114 -3.7603 H 0 0 0.9338 -2.1942 -3.2085 H 0 0 3.4328 -2.6525 0.2272 H 0 0 4.2514 -1.4256 1.2031 H 0 0 1.7773 1.2151 0.4640 H 0 0 3.2777 0.8659 1.3298 H 0 0 0.4763 -0.2527 1.8962 H 0 0 1.3744 0.9250 2.8477 H 0 0 1.5328 -2.7406 1.7473 H 0 0 3.0529 -2.9620 2.6402 H 0 0 3.6112 -1.2784 -1.6211 H 0 0 4.2844 0.1293 -0.8012 H 0 0 3.2067 0.7064 -2.9425 H 0 0 2.3916 1.5160 -1.6201 H 0 0 1.0931 -3.3412 4.0557 H 0 0 1.7305 0.4038 7.2411 H 0 0 0.5038 -3.6479 6.3872 H 0 0 -1.9578 -2.0535 -3.6368 H 0 0 -6.0623 3.4794 -2.5141 H 0 0 -8.6157 2.7999 -3.1671 H 0 0 -8.4302 0.1861 -4.0428 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 46 > 1.91882 > 86.09269 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.3697 -0.5636 8.7142 I 0 0 -0.8038 -1.5551 3.4756 F 0 0 -5.6716 2.5188 -3.1677 O 0 0 2.5437 -0.1016 0.0328 N 0 0 1.6742 -0.3303 2.7470 N 0 0 1.8813 0.2656 -2.9047 N 0 0 -2.0598 -0.1009 -2.1814 N 0 0 0.0910 -0.9456 -2.0366 N 0 0 -2.8297 1.6946 -3.1576 N 0 0 -3.3784 -0.1461 -1.9203 N 0 0 -1.6860 -2.1274 -1.0385 N 0 0 1.2257 2.5490 -4.4865 N 0 0 2.2578 -1.4189 0.6241 C 0 0 3.0903 0.7862 1.0707 C 0 0 2.0955 0.9719 2.2195 C 0 0 1.2260 -1.3016 1.7492 C 0 0 3.4781 -0.2062 -1.1008 C 0 0 1.1931 -0.3833 4.0556 C 0 0 2.8144 -0.7322 -2.3798 C 0 0 -0.0147 -1.0087 4.4139 C 0 0 1.9334 0.1847 5.1116 C 0 0 -0.4695 -1.0642 5.7348 C 0 0 1.4933 0.1377 6.4399 C 0 0 0.6099 0.1317 -2.7313 C 0 0 0.2899 -0.4880 6.7463 C 0 0 -0.3734 1.1476 -3.2549 C 0 0 -1.7372 1.0004 -2.9202 C 0 0 -1.1711 -1.0750 -1.7494 C 0 0 0.0006 2.1845 -4.0231 C 0 0 -3.8104 0.9657 -2.5299 C 0 0 -5.2208 1.3920 -2.5390 C 0 0 -6.2814 0.7455 -1.9330 C 0 0 -7.4364 1.5177 -2.2064 C 0 0 -7.0115 2.5846 -2.9605 C 0 0 -2.6757 -2.2003 -0.8266 H 0 0 -1.0840 -2.8674 -0.6940 H 0 0 1.3184 3.3765 -5.0621 H 0 0 2.0413 1.9959 -4.2564 H 0 0 1.8548 -2.1080 -0.1249 H 0 0 3.1785 -1.8722 1.0161 H 0 0 3.3007 1.7752 0.6455 H 0 0 4.0370 0.3888 1.4604 H 0 0 1.2108 1.5169 1.8653 H 0 0 2.5739 1.6016 2.9767 H 0 0 0.2560 -0.9954 1.3377 H 0 0 1.1113 -2.2968 2.1958 H 0 0 4.3339 -0.8418 -0.8396 H 0 0 3.8853 0.7870 -1.3329 H 0 0 2.3688 -1.7226 -2.2415 H 0 0 3.5961 -0.8733 -3.1362 H 0 0 2.8953 0.6562 4.9190 H 0 0 -1.4154 -1.5560 5.9454 H 0 0 2.1103 0.5887 7.2126 H 0 0 -0.7403 2.8960 -4.3783 H 0 0 -6.2363 -0.1711 -1.3612 H 0 0 -8.4507 1.3197 -1.8915 H 0 0 -7.5120 3.4328 -3.4039 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 47 > 1.95571 > 86.12958 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.5271 -0.4685 9.6820 I 0 0 1.4584 -1.1752 5.3611 F 0 0 -7.2026 0.5306 -5.2385 O 0 0 2.4296 -0.6979 1.1353 N 0 0 3.6080 -1.6435 3.5573 N 0 0 -0.0405 0.7535 -1.2972 N 0 0 -3.5411 0.0210 -3.1422 N 0 0 -1.7611 -0.7173 -1.8543 N 0 0 -3.9030 1.9434 -4.1146 N 0 0 -4.7467 -0.1429 -3.7178 N 0 0 -3.5511 -2.1828 -2.3075 N 0 0 0.0013 3.2407 -2.6961 N 0 0 1.6065 -1.2881 2.2081 C 0 0 3.6416 -0.0676 1.6983 C 0 0 4.4720 -1.0479 2.5387 C 0 0 2.4180 -2.2981 3.0242 C 0 0 1.6817 0.2944 0.3427 C 0 0 3.7914 -1.3784 4.9039 C 0 0 0.5060 -0.3017 -0.4413 C 0 0 2.7268 -1.1741 5.8001 C 0 0 5.0846 -1.3082 5.4582 C 0 0 2.9238 -0.9157 7.1599 C 0 0 5.3017 -1.0511 6.8179 C 0 0 -1.1304 0.5119 -1.9476 C 0 0 4.2168 -0.8546 7.6650 C 0 0 -1.7769 1.5513 -2.8257 C 0 0 -3.0425 1.2686 -3.3830 C 0 0 -2.9118 -0.9744 -2.4063 C 0 0 -1.1955 2.7325 -3.0927 C 0 0 -4.9328 1.0521 -4.2934 C 0 0 -6.1530 1.3848 -5.0482 C 0 0 -6.4223 2.5931 -5.6617 C 0 0 -7.7025 2.4701 -6.2534 C 0 0 -8.1337 1.1974 -5.9675 C 0 0 -4.4454 -2.3566 -2.7549 H 0 0 -3.1406 -2.9481 -1.7833 H 0 0 0.2865 4.1578 -3.0162 H 0 0 0.6154 2.6941 -2.1059 H 0 0 1.2110 -0.5024 2.8646 H 0 0 0.7539 -1.8283 1.7839 H 0 0 4.2769 0.3036 0.8847 H 0 0 3.3663 0.7959 2.3190 H 0 0 4.8782 -1.8426 1.9005 H 0 0 5.3268 -0.5061 2.9571 H 0 0 1.8004 -2.7665 3.7976 H 0 0 2.7357 -3.1209 2.3695 H 0 0 2.3651 0.7513 -0.3859 H 0 0 1.3198 1.1118 0.9813 H 0 0 -0.2642 -0.6572 0.2517 H 0 0 0.8559 -1.1412 -1.0538 H 0 0 5.9610 -1.4829 4.8364 H 0 0 2.0569 -0.7596 7.7962 H 0 0 6.3230 -1.0163 7.1882 H 0 0 -1.6975 3.4571 -3.7287 H 0 0 -5.7794 3.4625 -5.6807 H 0 0 -8.2428 3.2173 -6.8167 H 0 0 -9.0322 0.6438 -6.1973 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 48 > 1.98298 > 86.15685 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.2859 -0.7704 8.6306 I 0 0 0.8246 1.8312 4.0911 F 0 0 -5.5090 2.5350 -3.0886 O 0 0 2.6894 -0.3355 -0.0292 N 0 0 1.8618 -0.4435 2.7043 N 0 0 1.9603 0.0105 -2.9345 N 0 0 -1.9844 -0.2235 -2.1696 N 0 0 0.1387 -1.1395 -2.0479 N 0 0 -2.6995 1.6111 -3.1141 N 0 0 -3.3028 -0.2293 -1.9023 N 0 0 -1.6700 -2.2737 -1.0512 N 0 0 1.3764 2.3590 -4.4431 N 0 0 2.3351 -1.6199 0.5963 C 0 0 3.3101 0.5388 0.9774 C 0 0 2.3475 0.8142 2.1361 C 0 0 1.3370 -1.4149 1.7387 C 0 0 3.5897 -0.5200 -1.1798 C 0 0 1.3716 -0.4906 4.0099 C 0 0 2.8636 -1.0258 -2.4329 C 0 0 0.8839 0.6352 4.6974 C 0 0 1.3652 -1.7045 4.7259 C 0 0 0.4089 0.5664 6.0105 C 0 0 0.8945 -1.7911 6.0417 C 0 0 0.6879 -0.0751 -2.7393 C 0 0 0.4159 -0.6519 6.6795 C 0 0 -0.2631 0.9852 -3.2340 C 0 0 -1.6294 0.8775 -2.8937 C 0 0 -1.1253 -1.2309 -1.7541 C 0 0 0.1418 2.0256 -3.9816 C 0 0 -3.7008 0.9051 -2.4930 C 0 0 -5.0963 1.3780 -2.4891 C 0 0 -6.1779 0.7523 -1.8988 C 0 0 -7.3063 1.5697 -2.1515 C 0 0 -6.8458 2.6407 -2.8783 C 0 0 -2.6607 -2.3185 -0.8359 H 0 0 -1.0903 -3.0370 -0.7193 H 0 0 1.4937 3.1936 -5.0039 H 0 0 2.1743 1.7750 -4.2275 H 0 0 1.8738 -2.2963 -0.1302 H 0 0 3.2332 -2.1231 0.9795 H 0 0 3.5770 1.5024 0.5265 H 0 0 4.2358 0.0894 1.3615 H 0 0 1.5009 1.4158 1.7817 H 0 0 2.8931 1.3981 2.8875 H 0 0 0.3816 -1.0465 1.3424 H 0 0 1.1380 -2.3936 2.1876 H 0 0 4.4108 -1.2023 -0.9253 H 0 0 4.0515 0.4417 -1.4413 H 0 0 2.3792 -1.9938 -2.2694 H 0 0 3.6130 -1.2077 -3.2127 H 0 0 1.7587 -2.6129 4.2733 H 0 0 0.0369 1.4714 6.4831 H 0 0 0.9187 -2.7542 6.5449 H 0 0 -0.5767 2.7693 -4.3168 H 0 0 -6.1639 -0.1797 -1.3506 H 0 0 -8.3268 1.3978 -1.8415 H 0 0 -7.3173 3.5165 -3.2994 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 49 > 1.9908 > 86.16467 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.0485 -0.3188 8.8228 I 0 0 1.7518 1.9063 4.3051 F 0 0 -6.4278 0.4978 -2.8412 O 0 0 2.6662 -0.6109 0.0693 N 0 0 1.9373 -0.5410 2.8335 N 0 0 1.7219 -0.1873 -2.6578 N 0 0 -2.2951 -0.4576 -2.6841 N 0 0 -0.2199 -1.4603 -2.4593 N 0 0 -2.8455 1.6066 -3.1385 N 0 0 -3.6402 -0.4839 -2.6706 N 0 0 -2.1681 -2.7596 -2.1980 N 0 0 1.3955 2.5492 -3.3695 N 0 0 1.9337 -1.7318 0.6764 C 0 0 3.5679 -0.0190 1.0688 C 0 0 2.7856 0.5109 2.2728 C 0 0 1.0972 -1.2592 1.8689 C 0 0 3.4256 -1.0226 -1.1239 C 0 0 1.4917 -0.4625 4.1543 C 0 0 2.5351 -1.3563 -2.3283 C 0 0 1.4240 0.7396 4.8819 C 0 0 1.0987 -1.6266 4.8448 C 0 0 0.9860 0.7917 6.2087 C 0 0 0.6579 -1.5923 6.1734 C 0 0 0.4352 -0.2660 -2.6987 C 0 0 0.6027 -0.3795 6.8511 C 0 0 -0.4218 0.9384 -2.9970 C 0 0 -1.8259 0.7933 -2.9630 C 0 0 -1.5153 -1.5796 -2.4420 C 0 0 0.1011 2.1431 -3.2806 C 0 0 -3.9354 0.7923 -2.9490 C 0 0 -5.3230 1.2780 -3.0376 C 0 0 -5.7147 2.5717 -3.3232 C 0 0 -7.1304 2.5802 -3.3003 C 0 0 -7.5145 1.2952 -3.0021 C 0 0 -3.1808 -2.8235 -2.1945 H 0 0 -1.6511 -3.6134 -2.0172 H 0 0 1.6047 3.5136 -3.5946 H 0 0 2.1469 1.8913 -3.2058 H 0 0 1.2466 -2.1855 -0.0443 H 0 0 2.6292 -2.5171 1.0013 H 0 0 4.1184 0.8216 0.6292 H 0 0 4.3101 -0.7561 1.4037 H 0 0 2.1689 1.3660 1.9680 H 0 0 3.5160 0.8600 3.0131 H 0 0 0.2970 -0.5912 1.5234 H 0 0 0.6109 -2.1389 2.3030 H 0 0 4.0772 -1.8766 -0.8994 H 0 0 4.0812 -0.1964 -1.4302 H 0 0 1.9640 -2.2709 -2.1429 H 0 0 3.1794 -1.5740 -3.1883 H 0 0 1.1559 -2.6000 4.3612 H 0 0 0.9497 1.7536 6.7129 H 0 0 0.3716 -2.5236 6.6547 H 0 0 -0.5522 2.9876 -3.4844 H 0 0 -5.0644 3.4119 -3.5244 H 0 0 -7.7871 3.4194 -3.4784 H 0 0 -8.4722 0.8119 -2.8750 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 50 > 2.00493 > 86.1788 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.5329 1.4914 9.1203 I 0 0 3.9090 -2.2528 5.3420 F 0 0 -5.8711 2.5849 -5.5684 O 0 0 2.5414 -1.3413 0.6294 N 0 0 3.0559 -0.5112 3.3234 N 0 0 -0.1563 -1.2581 -1.1475 N 0 0 -2.5310 0.7081 -3.7371 N 0 0 -0.4588 -0.1692 -3.1839 N 0 0 -4.4143 0.7409 -2.6310 N 0 0 -3.3693 1.3538 -4.5684 N 0 0 -0.7441 0.9094 -5.2599 N 0 0 -2.4008 -1.3628 0.6026 N 0 0 1.5095 -0.6526 1.4194 C 0 0 3.4048 -2.1354 1.5226 C 0 0 4.0743 -1.2608 2.5841 C 0 0 2.1237 0.2518 2.4941 C 0 0 1.9693 -2.2197 -0.4105 C 0 0 3.3846 -0.0531 4.5999 C 0 0 1.2369 -1.4744 -1.5353 C 0 0 3.8332 -0.9369 5.5982 C 0 0 3.2675 1.2993 4.9698 C 0 0 4.1658 -0.5106 6.8860 C 0 0 3.5977 1.7445 6.2559 C 0 0 -0.9293 -0.6210 -1.9628 C 0 0 4.0479 0.8362 7.2095 C 0 0 -2.3719 -0.3397 -1.6315 C 0 0 -3.1605 0.3445 -2.5818 C 0 0 -1.2000 0.4632 -4.0468 C 0 0 -2.9295 -0.7098 -0.4664 C 0 0 -4.5043 1.3531 -3.8574 C 0 0 -5.7477 1.9646 -4.3568 C 0 0 -6.9572 2.0056 -3.6904 C 0 0 -7.8638 2.6861 -4.5386 C 0 0 -7.1541 3.0172 -5.6674 C 0 0 -1.3460 1.3987 -5.9142 H 0 0 0.2185 0.7589 -5.5421 H 0 0 -2.9810 -1.5560 1.4094 H 0 0 -1.4309 -1.6516 0.5933 H 0 0 0.8994 -0.0086 0.7786 H 0 0 0.8396 -1.3821 1.8938 H 0 0 4.1959 -2.6232 0.9402 H 0 0 2.8235 -2.9274 2.0141 H 0 0 4.7684 -0.5554 2.1085 H 0 0 4.6760 -1.9095 3.2287 H 0 0 2.6445 1.0944 2.0213 H 0 0 1.3021 0.6561 3.0985 H 0 0 1.3181 -2.9840 0.0338 H 0 0 2.8021 -2.7510 -0.8901 H 0 0 1.2691 -2.0998 -2.4363 H 0 0 1.7463 -0.5288 -1.7583 H 0 0 2.9314 2.0454 4.2529 H 0 0 4.5013 -1.2436 7.6143 H 0 0 3.4961 2.8021 6.4858 H 0 0 -3.9740 -0.4853 -0.2658 H 0 0 -7.1671 1.5969 -2.7114 H 0 0 -8.9043 2.9069 -4.3490 H 0 0 -7.4040 3.5335 -6.5828 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 51 > 2.03664 > 86.21051 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.9817 -0.4414 8.3836 I 0 0 0.5944 1.9248 3.8537 F 0 0 -5.4105 2.5246 -3.0491 O 0 0 2.6670 -0.4287 -0.0213 N 0 0 1.6946 -0.4350 2.6642 N 0 0 2.0156 -0.1256 -2.9414 N 0 0 -1.9281 -0.2958 -2.1588 N 0 0 0.1787 -1.2482 -2.0518 N 0 0 -2.6235 1.5344 -3.1257 N 0 0 -3.2405 -0.2688 -1.8657 N 0 0 -1.6344 -2.3320 -1.0100 N 0 0 1.4275 2.1401 -4.5971 N 0 0 3.2564 0.4644 0.9861 C 0 0 2.2795 -1.6918 0.6260 C 0 0 1.2248 -1.4446 1.7078 C 0 0 2.2371 0.7925 2.0800 C 0 0 3.6007 -0.6483 -1.1371 C 0 0 1.0939 -0.4091 3.9254 C 0 0 2.9029 -1.1604 -2.4042 C 0 0 0.5729 0.7571 4.5150 C 0 0 0.9989 -1.5866 4.6940 C 0 0 -0.0187 0.7595 5.7820 C 0 0 0.4099 -1.6019 5.9643 C 0 0 0.7399 -0.2016 -2.7605 C 0 0 -0.0998 -0.4258 6.5031 C 0 0 -0.2038 0.8513 -3.2858 C 0 0 -1.5649 0.7819 -2.9133 C 0 0 -1.0822 -1.3117 -1.7390 C 0 0 0.2002 1.8487 -4.0902 C 0 0 -3.6262 0.8632 -2.4686 C 0 0 -5.0102 1.3677 -2.4413 C 0 0 -6.0920 0.7757 -1.8172 C 0 0 -7.2066 1.6160 -2.0550 C 0 0 -6.7393 2.6643 -2.8099 C 0 0 -2.6224 -2.3555 -0.7801 H 0 0 -1.0612 -3.0946 -0.6657 H 0 0 1.5419 2.9467 -5.1982 H 0 0 2.2222 1.5541 -4.3755 H 0 0 4.1522 0.0105 1.4312 H 0 0 3.5651 1.4085 0.5212 H 0 0 1.8548 -2.3927 -0.0997 H 0 0 3.1557 -2.1830 1.0704 H 0 0 0.2914 -1.0949 1.2481 H 0 0 1.0048 -2.4065 2.1827 H 0 0 2.7498 1.3917 2.8423 H 0 0 1.4240 1.3958 1.6566 H 0 0 4.3995 -1.3424 -0.8460 H 0 0 4.0894 0.2996 -1.3995 H 0 0 2.4087 -2.1237 -2.2417 H 0 0 3.6705 -1.3559 -3.1627 H 0 0 1.4116 -2.5224 4.3220 H 0 0 -0.4112 1.6926 6.1771 H 0 0 0.3671 -2.5403 6.5109 H 0 0 -0.5145 2.5872 -4.4445 H 0 0 -6.0871 -0.1487 -1.2560 H 0 0 -8.2229 1.4730 -1.7177 H 0 0 -7.2007 3.5438 -3.2345 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 52 > 2.06684 > 86.24071 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.0312 0.2626 3.1766 I 0 0 0.9635 -1.2420 4.3656 F 0 0 -5.2877 2.6425 0.1640 O 0 0 3.4801 -1.5507 -0.2040 N 0 0 1.5990 -2.2488 1.8155 N 0 0 2.0869 0.2285 -2.4077 N 0 0 -1.2365 1.7990 -0.7721 N 0 0 1.0718 1.6416 -0.8550 N 0 0 -2.7775 0.9193 -2.0448 N 0 0 -2.3820 2.2427 -0.2246 N 0 0 0.0584 2.9475 0.8251 N 0 0 0.4044 -0.8239 -4.4527 N 0 0 2.2893 -2.3433 -0.5339 C 0 0 3.2911 -0.7024 0.9790 C 0 0 2.8152 -1.5175 2.1890 C 0 0 1.8031 -3.1490 0.6774 C 0 0 4.0473 -0.8345 -1.3562 C 0 0 0.3496 -1.7077 2.1102 C 0 0 3.3913 0.4828 -1.8048 C 0 0 0.0547 -1.1752 3.3794 C 0 0 -0.7026 -1.6763 1.1746 C 0 0 -1.1843 -0.6093 3.6944 C 0 0 -1.9518 -1.1168 1.4732 C 0 0 1.0205 0.7841 -1.9388 C 0 0 -2.1851 -0.5761 2.7319 C 0 0 -0.3403 0.5026 -2.5242 C 0 0 -1.4776 1.0157 -1.8633 C 0 0 0.0150 2.1251 -0.2702 C 0 0 -0.5073 -0.2250 -3.6412 C 0 0 -3.2960 1.6791 -1.0245 C 0 0 -4.7420 1.8594 -0.8141 C 0 0 -5.7501 1.2731 -1.5544 C 0 0 -6.9728 1.7199 -0.9975 C 0 0 -6.6365 2.5504 0.0441 C 0 0 0.9442 3.2195 1.2376 H 0 0 -0.7844 3.3041 1.2637 H 0 0 0.0912 -1.3344 -5.2687 H 0 0 1.3924 -0.7557 -4.2440 H 0 0 1.4762 -1.7043 -0.8840 H 0 0 2.5228 -3.0473 -1.3412 H 0 0 2.5547 0.0841 0.7850 H 0 0 4.2372 -0.2144 1.2411 H 0 0 2.6833 -0.8449 3.0410 H 0 0 3.5907 -2.2376 2.4800 H 0 0 2.5684 -3.8881 0.9492 H 0 0 0.9063 -3.7308 0.4358 H 0 0 4.1098 -1.5190 -2.2125 H 0 0 5.0908 -0.6041 -1.1034 H 0 0 4.0267 0.9269 -2.5809 H 0 0 3.3845 1.2109 -0.9879 H 0 0 -0.5733 -2.0708 0.1699 H 0 0 -1.3444 -0.2160 4.6944 H 0 0 -2.7207 -1.1142 0.7049 H 0 0 -1.5059 -0.4089 -4.0290 H 0 0 -5.6259 0.6019 -2.3932 H 0 0 -7.9733 1.4668 -1.3167 H 0 0 -7.2094 3.1227 0.7590 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 53 > 2.09229 > 86.26616 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.4941 1.0467 9.4162 I 0 0 2.2359 -2.3406 5.2752 F 0 0 -6.5374 -0.2621 -4.5615 O 0 0 1.8329 -0.8879 0.4908 N 0 0 2.2215 -0.3794 3.2756 N 0 0 1.1907 0.4321 -1.9869 N 0 0 -2.4239 -0.4322 -3.5257 N 0 0 -0.2236 -1.0332 -3.1191 N 0 0 -3.5004 1.4241 -3.1177 N 0 0 -3.6681 -0.6902 -3.9680 N 0 0 -1.6716 -2.5709 -4.1657 N 0 0 0.2077 3.0660 -1.5345 N 0 0 1.4033 -1.8672 1.5015 C 0 0 3.0312 -0.1792 0.9628 C 0 0 2.7548 0.5528 2.2801 C 0 0 1.0790 -1.1840 2.8315 C 0 0 2.0529 -1.5570 -0.8028 C 0 0 2.2841 -0.0494 4.6317 C 0 0 2.2353 -0.5923 -1.9824 C 0 0 2.2655 -1.0447 5.6256 C 0 0 2.3858 1.2801 5.0808 C 0 0 2.3226 -0.7467 6.9890 C 0 0 2.4429 1.5970 6.4436 C 0 0 0.0449 0.1887 -2.5280 C 0 0 2.4083 0.5805 7.3935 C 0 0 -1.0627 1.2105 -2.5246 C 0 0 -2.3292 0.8321 -3.0202 C 0 0 -1.3912 -1.3573 -3.5938 C 0 0 -0.8901 2.4590 -2.0593 C 0 0 -4.2932 0.4623 -3.6952 C 0 0 -5.7211 0.6721 -3.9883 C 0 0 -6.4427 1.8214 -3.7295 C 0 0 -7.7666 1.5751 -4.1671 C 0 0 -7.7714 0.2943 -4.6645 C 0 0 -2.5933 -2.7953 -4.5262 H 0 0 -0.9577 -3.2869 -4.2455 H 0 0 0.1507 4.0299 -1.2308 H 0 0 1.0773 2.5558 -1.4462 H 0 0 0.4990 -2.3859 1.1602 H 0 0 2.1799 -2.6284 1.6560 H 0 0 3.3516 0.5717 0.2327 H 0 0 3.8649 -0.8811 1.0986 H 0 0 2.0417 1.3697 2.1096 H 0 0 3.6996 0.9915 2.6245 H 0 0 0.2025 -0.5329 2.7155 H 0 0 0.8032 -1.9611 3.5515 H 0 0 1.1787 -2.1815 -1.0265 H 0 0 2.9142 -2.2355 -0.7520 H 0 0 2.2664 -1.1507 -2.9260 H 0 0 3.2054 -0.0877 -1.9129 H 0 0 2.4019 2.1071 4.3742 H 0 0 2.3078 -1.5608 7.7082 H 0 0 2.5111 2.6418 6.7355 H 0 0 -1.7165 3.1651 -2.0709 H 0 0 -6.0669 2.7297 -3.2788 H 0 0 -8.6105 2.2480 -4.1235 H 0 0 -8.5323 -0.3341 -5.1036 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 54 > 2.12124 > 86.29511 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.3194 1.0487 9.4985 I 0 0 2.0198 -2.4041 5.4150 F 0 0 -6.2537 -0.0779 -4.8142 O 0 0 1.8680 -1.0397 0.5949 N 0 0 2.1824 -0.4873 3.3803 N 0 0 1.3933 0.2581 -1.9338 N 0 0 -2.2035 -0.4498 -3.5927 N 0 0 -0.0578 -1.1584 -3.0808 N 0 0 -3.1924 1.4709 -3.2706 N 0 0 -3.4405 -0.6502 -4.0830 N 0 0 -1.5459 -2.6434 -4.1453 N 0 0 0.5292 2.9470 -1.5611 N 0 0 3.0832 -0.3814 1.0948 C 0 0 1.3520 -1.9718 1.6103 C 0 0 1.0152 -1.2409 2.9115 C 0 0 2.7999 0.3928 2.3863 C 0 0 2.0995 -1.7475 -0.6759 C 0 0 2.2160 -0.1326 4.7311 C 0 0 2.3793 -0.8211 -1.8676 C 0 0 2.1084 -1.1047 5.7420 C 0 0 2.3751 1.1985 5.1583 C 0 0 2.1345 -0.7820 7.1005 C 0 0 2.4027 1.5399 6.5160 C 0 0 0.2552 0.0626 -2.5093 C 0 0 2.2791 0.5467 7.4829 C 0 0 -0.7964 1.1408 -2.5699 C 0 0 -2.0603 0.8192 -3.1110 C 0 0 -1.2217 -1.4311 -3.5949 C 0 0 -0.5769 2.3878 -2.1207 C 0 0 -4.0124 0.5402 -3.8608 C 0 0 -5.4146 0.8189 -4.2147 C 0 0 -6.0872 2.0050 -3.9927 C 0 0 -7.4031 1.8223 -4.4826 C 0 0 -7.4526 0.5393 -4.9714 C 0 0 -2.4632 -2.8284 -4.5380 H 0 0 -0.8712 -3.4001 -4.1720 H 0 0 0.5111 3.9186 -1.2777 H 0 0 1.3640 2.3919 -1.4212 H 0 0 3.8752 -1.1207 1.2745 H 0 0 3.4665 0.3365 0.3619 H 0 0 0.4355 -2.4524 1.2464 H 0 0 2.0817 -2.7675 1.8118 H 0 0 0.1799 -0.5471 2.7481 H 0 0 0.6713 -1.9838 3.6381 H 0 0 3.7539 0.7880 2.7569 H 0 0 2.1378 1.2423 2.1740 H 0 0 1.2004 -2.3275 -0.9205 H 0 0 2.9186 -2.4717 -0.5783 H 0 0 2.4150 -1.4021 -2.7971 H 0 0 3.3725 -0.3684 -1.7720 H 0 0 2.4609 2.0081 4.4371 H 0 0 2.0508 -1.5791 7.8339 H 0 0 2.5190 2.5850 6.7909 H 0 0 -1.3636 3.1358 -2.1800 H 0 0 -5.6855 2.8970 -3.5317 H 0 0 -8.2123 2.5382 -4.4772 H 0 0 -8.2260 -0.0536 -5.4374 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 55 > 2.12192 > 86.29579 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.9013 0.0670 9.1540 I 0 0 3.8119 1.2905 4.3864 F 0 0 -5.5414 1.4324 -7.0167 O 0 0 1.6685 -1.2394 1.6475 N 0 0 3.9857 -1.3484 3.3157 N 0 0 -1.3981 0.0148 -0.1086 N 0 0 -2.8856 0.7330 -3.7779 N 0 0 -1.0735 0.3108 -2.3960 N 0 0 -5.0000 1.0310 -3.3163 N 0 0 -3.4433 0.9339 -4.9861 N 0 0 -0.7366 0.5122 -4.7197 N 0 0 -4.0037 0.5748 0.8965 N 0 0 2.4819 -0.0336 1.9040 C 0 0 1.7560 -2.1731 2.7879 C 0 0 3.2074 -2.5668 3.0897 C 0 0 3.9389 -0.4002 2.2057 C 0 0 0.2587 -0.8954 1.3951 C 0 0 4.4051 -1.0111 4.5934 C 0 0 0.0330 -0.2668 0.0157 C 0 0 4.3383 0.2935 5.1134 C 0 0 4.9421 -1.9895 5.4543 C 0 0 4.7630 0.6116 6.4075 C 0 0 5.3721 -1.6899 6.7526 C 0 0 -1.8822 0.2907 -1.2730 C 0 0 5.2776 -0.3866 7.2259 C 0 0 -3.3441 0.5971 -1.4702 C 0 0 -3.8205 0.7907 -2.7848 C 0 0 -1.5270 0.5091 -3.5999 C 0 0 -4.2033 0.7010 -0.4430 C 0 0 -4.7307 1.1096 -4.6604 C 0 0 -5.7712 1.3668 -5.6712 C 0 0 -7.1137 1.5756 -5.4202 C 0 0 -7.7334 1.7784 -6.6767 C 0 0 -6.7345 1.6807 -7.6146 C 0 0 -1.1173 0.6677 -5.6472 H 0 0 0.2629 0.3532 -4.6519 H 0 0 -4.7791 0.7063 1.5337 H 0 0 -3.0802 0.3686 1.2554 H 0 0 2.4821 0.6203 1.0258 H 0 0 2.0613 0.5386 2.7410 H 0 0 1.1977 -3.0891 2.5593 H 0 0 1.3039 -1.7257 3.6834 H 0 0 3.6328 -3.1140 2.2389 H 0 0 3.2133 -3.2550 3.9412 H 0 0 4.3801 -0.8786 1.3210 H 0 0 4.5438 0.4955 2.3841 H 0 0 -0.1336 -0.2389 2.1833 H 0 0 -0.3500 -1.8099 1.4309 H 0 0 0.3748 -0.9669 -0.7568 H 0 0 0.5899 0.6705 -0.0853 H 0 0 5.0594 -3.0170 5.1141 H 0 0 4.6732 1.6381 6.7524 H 0 0 5.7781 -2.4884 7.3676 H 0 0 -5.2502 0.9274 -0.6274 H 0 0 -7.5943 1.5823 -4.4511 H 0 0 -8.7786 1.9713 -6.8726 H 0 0 -6.7099 1.7594 -8.6917 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 56 > 2.19767 > 86.37154 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.6276 -0.2384 9.1447 I 0 0 -0.6271 -0.6594 3.9632 F 0 0 -5.6582 2.8387 -3.4187 O 0 0 2.7018 -0.5572 0.2187 N 0 0 2.0709 -0.6019 3.0078 N 0 0 1.6306 0.0154 -2.4127 N 0 0 -2.3530 -0.2730 -2.9224 N 0 0 -0.2942 -1.2848 -2.6014 N 0 0 -2.9013 1.8342 -3.0875 N 0 0 -3.6873 -0.3109 -3.0931 N 0 0 -2.2261 -2.6219 -2.7838 N 0 0 1.2984 2.8358 -2.5474 N 0 0 3.6801 -0.0969 1.2154 C 0 0 1.9024 -1.6524 0.7853 C 0 0 1.1486 -1.1939 2.0381 C 0 0 2.9807 0.4180 2.4744 C 0 0 3.3875 -0.9473 -1.0256 C 0 0 1.7233 -0.5185 4.3582 C 0 0 2.4341 -1.1873 -2.2049 C 0 0 0.3975 -0.5693 4.8253 C 0 0 2.7221 -0.3965 5.3455 C 0 0 0.0754 -0.4914 6.1837 C 0 0 2.4172 -0.3170 6.7099 C 0 0 0.3539 -0.0631 -2.5772 C 0 0 1.0908 -0.3627 7.1238 C 0 0 -0.4971 1.1702 -2.7466 C 0 0 -1.8887 1.0104 -2.9230 C 0 0 -1.5791 -1.4139 -2.7630 C 0 0 0.0176 2.4113 -2.7163 C 0 0 -3.9820 0.9924 -3.1853 C 0 0 -5.3493 1.5083 -3.3705 C 0 0 -6.5019 0.7607 -3.5194 C 0 0 -7.5670 1.6825 -3.6640 C 0 0 -7.0006 2.9322 -3.5962 C 0 0 -3.2305 -2.6933 -2.9100 H 0 0 -1.7131 -3.4892 -2.6674 H 0 0 1.5023 3.8272 -2.5493 H 0 0 2.0450 2.1641 -2.4212 H 0 0 4.3749 -0.9057 1.4796 H 0 0 4.2775 0.7252 0.8027 H 0 0 1.1527 -1.9999 0.0671 H 0 0 2.5431 -2.5098 1.0313 H 0 0 0.3798 -0.4622 1.7585 H 0 0 0.6492 -2.0737 2.4621 H 0 0 3.7557 0.7111 3.1900 H 0 0 2.4060 1.3233 2.2390 H 0 0 4.0091 -1.8382 -0.8688 H 0 0 4.0646 -0.1353 -1.3225 H 0 0 1.8506 -2.0974 -2.0369 H 0 0 3.0318 -1.3634 -3.1070 H 0 0 3.7740 -0.3858 5.0658 H 0 0 -0.9697 -0.5273 6.4789 H 0 0 3.2312 -0.2254 7.4242 H 0 0 -0.6316 3.2753 -2.8359 H 0 0 -6.5762 -0.3178 -3.5242 H 0 0 -8.6156 1.4611 -3.8008 H 0 0 -7.3956 3.9357 -3.6537 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 57 > 2.21303 > 86.3869 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.8795 2.2646 9.2342 I 0 0 4.3226 0.9269 4.6591 F 0 0 -6.1196 -1.3343 -4.7247 O 0 0 1.9420 -0.8056 0.6069 N 0 0 2.0261 0.0160 3.3406 N 0 0 1.4333 0.2248 -2.0220 N 0 0 -2.0378 -1.0709 -3.5838 N 0 0 0.1843 -1.4525 -3.0495 N 0 0 -3.2605 0.7317 -3.4186 N 0 0 -3.2445 -1.4717 -4.0244 N 0 0 -1.1062 -3.2031 -3.9575 N 0 0 0.2663 2.8233 -1.9555 N 0 0 3.0304 0.0533 1.0954 C 0 0 1.5034 -1.7125 1.6788 C 0 0 1.0021 -0.9304 2.8950 C 0 0 2.5726 0.8878 2.2958 C 0 0 2.3291 -1.5761 -0.5868 C 0 0 1.9778 0.5194 4.6424 C 0 0 2.5377 -0.7181 -1.8429 C 0 0 3.1361 0.9932 5.2843 C 0 0 0.7871 0.5622 5.3911 C 0 0 3.1212 1.4961 6.5874 C 0 0 0.7535 1.0647 6.6979 C 0 0 0.3379 -0.1579 -2.5867 C 0 0 1.9229 1.5307 7.2912 C 0 0 -0.8350 0.7743 -2.7458 C 0 0 -2.0529 0.2461 -3.2258 C 0 0 -0.9383 -1.9161 -3.5185 C 0 0 -0.7664 2.0793 -2.4342 C 0 0 -3.9615 -0.3472 -3.8997 C 0 0 -5.3919 -0.2819 -4.2446 C 0 0 -6.2041 0.8300 -4.1322 C 0 0 -7.4932 0.4349 -4.5648 C 0 0 -7.3882 -0.8898 -4.9144 C 0 0 -1.9946 -3.5383 -4.3156 H 0 0 -0.3392 -3.8666 -3.9317 H 0 0 0.1304 3.8089 -1.7689 H 0 0 1.1636 2.3910 -1.7759 H 0 0 3.9029 -0.5513 1.3765 H 0 0 3.3533 0.7513 0.3156 H 0 0 0.6812 -2.3457 1.3237 H 0 0 2.3238 -2.3784 1.9789 H 0 0 0.0786 -0.3946 2.6408 H 0 0 0.7695 -1.6545 3.6858 H 0 0 3.4264 1.4790 2.6422 H 0 0 1.7992 1.6016 1.9816 H 0 0 1.5300 -2.2936 -0.8129 H 0 0 3.2328 -2.1693 -0.3969 H 0 0 2.6755 -1.3592 -2.7221 H 0 0 3.4651 -0.1412 -1.7556 H 0 0 -0.1525 0.2189 4.9634 H 0 0 4.0512 1.8413 7.0305 H 0 0 -0.1952 1.0814 7.2282 H 0 0 -1.6380 2.7170 -2.5583 H 0 0 -5.9103 1.8092 -3.7797 H 0 0 -8.3860 1.0410 -4.6139 H 0 0 -8.0874 -1.6200 -5.2946 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 58 > 2.25481 > 86.42868 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.1493 -3.2212 9.2897 I 0 0 1.3203 -3.7789 4.0352 F 0 0 -5.4168 3.7035 -4.8617 O 0 0 2.0449 -0.1343 0.6559 N 0 0 2.1680 -1.1406 3.3302 N 0 0 0.8763 -0.6351 -1.9458 N 0 0 -1.8049 1.9173 -3.5280 N 0 0 0.3786 1.4103 -2.9438 N 0 0 -3.6448 0.7557 -3.3387 N 0 0 -2.7446 2.7382 -4.0315 N 0 0 -0.1037 3.4985 -3.9242 N 0 0 -1.2862 -2.4466 -1.5727 N 0 0 2.0982 0.7849 1.8035 C 0 0 2.8076 -1.3526 0.9640 C 0 0 2.2426 -2.0638 2.1979 C 0 0 1.5071 0.1399 3.0585 C 0 0 2.5404 0.5408 -0.5565 C 0 0 2.1452 -1.6222 4.6397 C 0 0 2.2809 -0.2363 -1.8536 C 0 0 1.7498 -2.9281 4.9803 C 0 0 2.5521 -0.7994 5.7091 C 0 0 1.7466 -3.3925 6.2991 C 0 0 2.5558 -1.2485 7.0354 C 0 0 0.0079 0.1662 -2.4646 C 0 0 2.1503 -2.5465 7.3253 C 0 0 -1.4499 -0.2040 -2.5637 C 0 0 -2.3481 0.7350 -3.1157 C 0 0 -0.4628 2.2630 -3.4520 C 0 0 -1.9238 -1.3876 -2.1393 C 0 0 -3.8499 1.9944 -3.8959 C 0 0 -5.1784 2.4757 -4.3109 C 0 0 -6.3651 1.7758 -4.2081 C 0 0 -7.3786 2.6202 -4.7229 C 0 0 -6.7498 3.7799 -5.1067 C 0 0 -0.7826 4.1430 -4.3159 H 0 0 0.8620 3.8071 -3.8945 H 0 0 -1.8151 -3.2690 -1.3110 H 0 0 -0.2881 -2.4108 -1.4092 H 0 0 3.1329 1.0966 2.0006 H 0 0 1.5194 1.6907 1.5857 H 0 0 2.7612 -2.0616 0.1307 H 0 0 3.8662 -1.1117 1.1305 H 0 0 1.2446 -2.4614 1.9735 H 0 0 2.9057 -2.9078 2.4241 H 0 0 1.6102 0.8546 3.8817 H 0 0 0.4317 -0.0338 2.9213 H 0 0 3.6129 0.7581 -0.4719 H 0 0 2.0323 1.5091 -0.6509 H 0 0 2.8958 -1.1422 -1.8875 H 0 0 2.6000 0.3588 -2.7179 H 0 0 2.9042 0.2134 5.5216 H 0 0 1.4211 -4.4101 6.4973 H 0 0 2.8842 -0.5694 7.8178 H 0 0 -2.9832 -1.6148 -2.2267 H 0 0 -6.4921 0.7779 -3.8114 H 0 0 -8.4348 2.4081 -4.8030 H 0 0 -7.0917 4.7048 -5.5477 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 59 > 2.26818 > 86.44205 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.7709 -4.0516 8.9349 I 0 0 4.6323 -3.0171 4.0204 F 0 0 -6.8727 0.1793 -4.4078 O 0 0 2.6010 0.2893 0.8617 N 0 0 2.6190 -1.2084 3.3047 N 0 0 0.4973 0.3587 -1.5947 N 0 0 -2.8989 1.9705 -3.0356 N 0 0 -0.7423 2.2258 -2.2280 N 0 0 -4.1092 0.1799 -3.3506 N 0 0 -4.0563 2.4578 -3.5179 N 0 0 -1.9763 4.1313 -2.8613 N 0 0 -0.7723 -2.1756 -1.8437 N 0 0 1.4651 -0.5692 1.2302 C 0 0 3.8498 -0.2820 1.3976 C 0 0 3.7955 -0.4245 2.9196 C 0 0 1.3504 -0.7368 2.7496 C 0 0 2.7279 0.4704 -0.5979 C 0 0 2.6393 -1.8308 4.5543 C 0 0 1.5826 1.2702 -1.2349 C 0 0 3.6707 -2.7192 4.9091 C 0 0 1.6328 -1.6266 5.5160 C 0 0 3.7211 -3.3556 6.1514 C 0 0 1.6678 -2.2554 6.7669 C 0 0 -0.5993 0.8594 -2.0579 C 0 0 2.7153 -3.1165 7.0807 C 0 0 -1.7714 -0.0098 -2.4341 C 0 0 -2.9363 0.6097 -2.9367 C 0 0 -1.8252 2.7798 -2.6905 C 0 0 -1.7485 -1.3466 -2.3009 C 0 0 -4.7662 1.3359 -3.6956 C 0 0 -6.1449 1.3201 -4.2154 C 0 0 -6.9020 2.4178 -4.5786 C 0 0 -8.1542 1.9202 -5.0139 C 0 0 -8.0848 0.5537 -4.8906 C 0 0 -2.8338 4.5351 -3.2240 H 0 0 -1.2269 4.7732 -2.6266 H 0 0 -0.9364 -3.1739 -1.8114 H 0 0 0.1128 -1.7957 -1.5330 H 0 0 0.5227 -0.1288 0.8907 H 0 0 1.5608 -1.5560 0.7580 H 0 0 4.6956 0.3711 1.1503 H 0 0 4.0491 -1.2626 0.9443 H 0 0 3.7393 0.5666 3.3890 H 0 0 4.7349 -0.8784 3.2511 H 0 0 1.0713 0.2196 3.2102 H 0 0 0.5461 -1.4567 2.9462 H 0 0 2.8550 -0.4949 -1.1056 H 0 0 3.6423 1.0498 -0.7816 H 0 0 1.9639 1.7498 -2.1450 H 0 0 1.2458 2.0584 -0.5503 H 0 0 0.8028 -0.9516 5.3187 H 0 0 4.5428 -4.0338 6.3641 H 0 0 0.8691 -2.0548 7.4763 H 0 0 -2.6161 -1.9383 -2.5815 H 0 0 -6.5967 3.4544 -4.5370 H 0 0 -9.0003 2.4884 -5.3721 H 0 0 -8.7761 -0.2511 -5.0933 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 60 > 2.28043 > 86.4543 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.3294 -3.5558 9.1031 I 0 0 0.1017 -0.5563 5.2763 F 0 0 -5.7599 3.3297 -4.6985 O 0 0 1.9840 0.0145 0.6636 N 0 0 2.1435 -1.0142 3.3276 N 0 0 0.9006 -0.5517 -1.9594 N 0 0 -1.9964 1.8131 -3.4487 N 0 0 0.2274 1.4709 -2.8981 N 0 0 -3.7287 0.4911 -3.2973 N 0 0 -3.0075 2.5703 -3.9121 N 0 0 -0.4369 3.5454 -3.7968 N 0 0 -1.0827 -2.5799 -1.7156 N 0 0 2.8398 -1.1414 0.9676 C 0 0 1.9453 0.9182 1.8238 C 0 0 1.3885 0.2099 3.0606 C 0 0 2.3174 -1.9140 2.1826 C 0 0 2.4390 0.7457 -0.5317 C 0 0 2.1532 -1.5758 4.6055 C 0 0 2.2630 -0.0303 -1.8437 C 0 0 1.1597 -1.3285 5.5698 C 0 0 3.2059 -2.4238 5.0040 C 0 0 1.1982 -1.8893 6.8497 C 0 0 3.2610 -2.9930 6.2824 C 0 0 -0.0334 0.1845 -2.4603 C 0 0 2.2538 -2.7219 7.2022 C 0 0 -1.4522 -0.3097 -2.5803 C 0 0 -2.4329 0.5724 -3.0834 C 0 0 -0.6875 2.2677 -3.3687 C 0 0 -1.8157 -1.5527 -2.2220 C 0 0 -4.0439 1.7294 -3.8015 C 0 0 -5.4122 2.1096 -4.1908 C 0 0 -6.5335 1.3072 -4.1037 C 0 0 -7.6205 2.0779 -4.5823 C 0 0 -7.0969 3.2992 -4.9319 C 0 0 -1.1703 4.1447 -4.1609 H 0 0 0.5001 3.9324 -3.7612 H 0 0 -1.5319 -3.4636 -1.5110 H 0 0 -0.0910 -2.4636 -1.5505 H 0 0 2.8630 -1.8393 0.1239 H 0 0 3.8726 -0.8179 1.1539 H 0 0 1.2992 1.7785 1.6094 H 0 0 2.9485 1.3092 2.0411 H 0 0 0.3287 -0.0295 2.9071 H 0 0 1.4645 0.9081 3.9032 H 0 0 1.3522 -2.3801 1.9440 H 0 0 3.0206 -2.7280 2.3872 H 0 0 3.4885 1.0500 -0.4282 H 0 0 1.8535 1.6700 -0.6202 H 0 0 2.9571 -0.8769 -1.8836 H 0 0 2.5354 0.6047 -2.6956 H 0 0 4.0296 -2.6365 4.3248 H 0 0 0.3952 -1.6648 7.5465 H 0 0 4.1010 -3.6346 6.5350 H 0 0 -2.8506 -1.8696 -2.3240 H 0 0 -6.5704 0.2896 -3.7399 H 0 0 -8.6553 1.7784 -4.6617 H 0 0 -7.5211 4.2051 -5.3394 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 61 > 2.28399 > 86.45786 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.6153 -4.2476 8.7762 I 0 0 0.5955 -3.4350 3.5816 F 0 0 -6.6057 1.2045 -4.3054 O 0 0 2.7792 0.1065 0.7941 N 0 0 2.4832 -1.4009 3.2128 N 0 0 0.8226 0.4572 -1.7560 N 0 0 -2.4336 2.4943 -2.9600 N 0 0 -0.2383 2.4774 -2.2195 N 0 0 -3.8162 0.8573 -3.3836 N 0 0 -3.5560 3.1269 -3.3470 N 0 0 -1.3030 4.5368 -2.6423 N 0 0 -0.6534 -1.9206 -2.2726 N 0 0 1.5225 -0.5953 1.0963 C 0 0 3.9130 -0.6329 1.3767 C 0 0 3.7696 -0.7814 2.8931 C 0 0 1.3150 -0.7583 2.6053 C 0 0 2.9981 0.2861 -0.6548 C 0 0 2.3034 -2.0230 4.4501 C 0 0 1.9899 1.2274 -1.3293 C 0 0 1.3338 -3.0267 4.6263 C 0 0 3.0822 -1.7019 5.5771 C 0 0 1.1268 -3.6655 5.8510 C 0 0 2.8874 -2.3314 6.8130 C 0 0 -0.2238 1.0946 -2.1635 C 0 0 1.9070 -3.3103 6.9453 C 0 0 -1.4755 0.3729 -2.5913 C 0 0 -2.5944 1.1391 -2.9837 C 0 0 -1.2771 3.1675 -2.5911 C 0 0 -1.5653 -0.9677 -2.6033 C 0 0 -4.3737 2.0951 -3.5938 C 0 0 -5.7653 2.2521 -4.0518 C 0 0 -6.4259 3.4425 -4.2901 C 0 0 -7.7350 3.1025 -4.7091 C 0 0 -7.7928 1.7300 -4.7017 C 0 0 -2.1288 5.0487 -2.9355 H 0 0 -0.4884 5.0832 -2.3842 H 0 0 -0.9029 -2.8991 -2.3428 H 0 0 0.2689 -1.6528 -1.9533 H 0 0 0.6652 -0.0275 0.7223 H 0 0 1.5061 -1.5816 0.6138 H 0 0 4.8508 -0.1001 1.1769 H 0 0 3.9977 -1.6274 0.9177 H 0 0 3.8456 0.2015 3.3757 H 0 0 4.6014 -1.4017 3.2493 H 0 0 1.1630 0.2251 3.0701 H 0 0 0.3914 -1.3258 2.7589 H 0 0 3.0298 -0.6820 -1.1720 H 0 0 3.9843 0.7506 -0.7859 H 0 0 2.4658 1.6686 -2.2138 H 0 0 1.7235 2.0427 -0.6454 H 0 0 3.8506 -0.9337 5.5229 H 0 0 0.3637 -4.4353 5.9220 H 0 0 3.5108 -2.0382 7.6539 H 0 0 -2.4879 -1.4500 -2.9165 H 0 0 -6.0210 4.4387 -4.1773 H 0 0 -8.5350 3.7754 -4.9818 H 0 0 -8.5651 1.0131 -4.9392 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 62 > 2.35821 > 86.53208 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.9641 -0.0263 3.2902 I 0 0 0.6059 1.7411 1.1772 F 0 0 -5.7381 0.3233 -0.2713 O 0 0 3.8964 -0.6803 0.1663 N 0 0 2.2969 -0.1952 2.4672 N 0 0 2.1281 -0.2801 -2.4136 N 0 0 -1.7145 -0.5893 -1.2622 N 0 0 0.3636 -1.5583 -1.5831 N 0 0 -2.4526 1.4076 -1.7483 N 0 0 -2.9886 -0.6158 -0.8321 N 0 0 -1.3611 -2.8186 -0.5881 N 0 0 1.4535 2.2840 -3.4602 N 0 0 3.2985 0.6405 0.4018 C 0 0 3.1632 -1.7704 0.8230 C 0 0 2.9611 -1.4966 2.3195 C 0 0 3.0848 0.8993 1.8984 C 0 0 4.1978 -0.9440 -1.2490 C 0 0 0.9159 -0.1337 2.6311 C 0 0 3.0541 -1.3838 -2.1802 C 0 0 0.0919 0.8255 2.0119 C 0 0 0.2509 -1.0486 3.4740 C 0 0 -1.2948 0.8650 2.1938 C 0 0 -1.1372 -1.0267 3.6648 C 0 0 0.8765 -0.3912 -2.1189 C 0 0 -1.9072 -0.0686 3.0183 C 0 0 -0.0853 0.7548 -2.3081 C 0 0 -1.4014 0.6186 -1.8148 C 0 0 -0.8583 -1.6752 -1.1518 C 0 0 0.2697 1.9011 -2.9120 C 0 0 -3.4005 0.6204 -1.1406 C 0 0 -4.7629 1.0923 -0.8416 C 0 0 -5.2548 2.3606 -1.0818 C 0 0 -6.5976 2.3655 -0.6328 C 0 0 -6.8422 1.1032 -0.1488 C 0 0 -2.3185 -2.8794 -0.2573 H 0 0 -0.7815 -3.6437 -0.4792 H 0 0 1.5388 3.2016 -3.8790 H 0 0 2.2464 1.6552 -3.4474 H 0 0 3.9589 1.4227 0.0094 H 0 0 2.3406 0.7335 -0.1126 H 0 0 3.7191 -2.7090 0.7143 H 0 0 2.1788 -1.9131 0.3666 H 0 0 3.9347 -1.4624 2.8254 H 0 0 2.4138 -2.3301 2.7689 H 0 0 4.0614 0.9263 2.4007 H 0 0 2.6413 1.8832 2.0827 H 0 0 4.9537 -1.7401 -1.2696 H 0 0 4.6997 -0.0680 -1.6807 H 0 0 2.5879 -2.3037 -1.8143 H 0 0 3.4933 -1.6498 -3.1495 H 0 0 0.8110 -1.7967 4.0316 H 0 0 -1.8699 1.6282 1.6763 H 0 0 -1.5864 -1.7620 4.3273 H 0 0 -0.4521 2.7063 -3.0228 H 0 0 -4.7157 3.1871 -1.5243 H 0 0 -7.2980 3.1877 -0.6592 H 0 0 -7.7049 0.6261 0.2928 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 11 35 1 0 11 36 1 0 12 29 1 0 12 37 1 0 12 38 1 0 13 16 1 0 13 39 1 0 13 40 1 0 14 15 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 19 1 0 17 47 1 0 17 48 1 0 18 20 2 0 18 21 1 0 19 49 1 0 19 50 1 0 20 22 1 0 21 23 2 0 21 51 1 0 22 25 2 0 22 52 1 0 23 25 1 0 23 53 1 0 24 26 1 0 26 27 1 0 26 29 2 0 29 54 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 55 1 0 33 34 2 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 63 > 2.39444 > 86.56831 > BEST > 156 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179001 > 34 > 1 > 86.886902 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.69397 > 366.399994 > 0 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.0198 1.2287 9.6713 I 0 0 1.3016 2.1664 4.4472 F 0 0 -6.1315 1.8838 -4.3862 O 0 0 2.8123 -0.9007 0.7913 N 0 0 2.6707 -0.0997 3.5382 N 0 0 1.0673 -0.0230 -1.7883 N 0 0 -2.5140 -0.7544 -3.4729 N 0 0 -0.4376 -1.5050 -2.7700 N 0 0 -3.4024 1.2407 -3.4432 N 0 0 -3.7363 -0.9498 -4.0000 N 0 0 -1.9661 -3.0335 -3.7098 N 0 0 0.2998 2.7134 -1.6879 N 0 0 1.7381 -0.0142 1.2637 C 0 0 4.0335 -0.6669 1.5821 C 0 0 3.7948 -0.9127 3.0737 C 0 0 1.4418 -0.2301 2.7512 C 0 0 3.1098 -0.7212 -0.6437 C 0 0 2.5353 0.1818 4.8991 C 0 0 1.9704 -1.1531 -1.5779 C 0 0 1.8237 1.3116 5.3416 C 0 0 3.1096 -0.6257 5.8979 C 0 0 1.6677 1.6196 6.6950 C 0 0 2.9624 -0.3325 7.2595 C 0 0 -0.0749 -0.2367 -2.3512 C 0 0 2.2387 0.7894 7.6527 C 0 0 -1.0676 0.8746 -2.5745 C 0 0 -2.3199 0.5556 -3.1423 C 0 0 -1.5934 -1.7793 -3.3018 C 0 0 -0.8058 2.1506 -2.2449 C 0 0 -4.2463 0.2882 -3.9602 C 0 0 -5.6051 0.6229 -4.4213 C 0 0 -6.5391 -0.2533 -4.9410 C 0 0 -7.6930 0.5126 -5.2359 C 0 0 -7.3936 1.8053 -4.8799 C 0 0 -2.8758 -3.2171 -4.1205 H 0 0 -1.3370 -3.8226 -3.6097 H 0 0 0.3179 3.7086 -1.5048 H 0 0 1.0982 2.1384 -1.4512 H 0 0 2.0012 1.0376 1.0895 H 0 0 0.8069 -0.2176 0.7264 H 0 0 4.8299 -1.3450 1.2519 H 0 0 4.3951 0.3597 1.4330 H 0 0 3.5901 -1.9764 3.2511 H 0 0 4.7158 -0.6489 3.6085 H 0 0 0.6699 0.4869 3.0489 H 0 0 1.0197 -1.2319 2.9069 H 0 0 3.9656 -1.3639 -0.8879 H 0 0 3.4152 0.3118 -0.8568 H 0 0 1.4568 -2.0286 -1.1621 H 0 0 2.4040 -1.4416 -2.5432 H 0 0 3.6716 -1.5197 5.6366 H 0 0 1.1094 2.5091 6.9728 H 0 0 3.4191 -0.9953 7.9900 H 0 0 -1.5498 2.9235 -2.4202 H 0 0 -6.4129 -1.3168 -5.0903 H 0 0 -8.6259 0.1638 -5.6543 H 0 0 -7.9414 2.7356 -4.9124 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 64 > 2.39676 > 86.57063 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.0073 -1.6005 8.0544 I 0 0 -2.8659 -1.0974 2.7234 F 0 0 10.4127 -3.6290 -0.2768 O 0 0 1.3546 -0.5227 0.0715 N 0 0 -0.0994 -0.7055 2.5259 N 0 0 2.8411 -2.1037 -1.8373 N 0 0 6.7921 -1.3692 -1.9099 N 0 0 4.6318 -0.7588 -2.4814 N 0 0 7.5646 -3.1681 -0.9413 N 0 0 8.1139 -1.1352 -1.8281 N 0 0 6.4201 0.6865 -2.9991 N 0 0 3.4943 -4.7228 -0.9163 N 0 0 0.0299 -1.1601 0.1104 C 0 0 1.4149 0.5583 1.0679 C 0 0 1.1693 0.0231 2.4799 C 0 0 -0.2663 -1.7383 1.4983 C 0 0 1.6809 0.0027 -1.2654 C 0 0 -0.7296 -0.9097 3.7557 C 0 0 1.9135 -1.0825 -2.3255 C 0 0 -2.1169 -1.1261 3.8375 C 0 0 -0.0279 -0.8887 4.9755 C 0 0 -2.7759 -1.3269 5.0529 C 0 0 -0.6720 -1.0901 6.2026 C 0 0 4.1148 -1.9167 -1.9275 C 0 0 -2.0457 -1.3100 6.2357 C 0 0 5.1016 -2.9329 -1.4135 C 0 0 6.4693 -2.5846 -1.3793 C 0 0 5.9002 -0.4682 -2.4752 C 0 0 4.7252 -4.1489 -0.9840 C 0 0 8.5464 -2.2500 -1.2247 C 0 0 9.9584 -2.4894 -0.8792 C 0 0 11.0170 -1.6281 -1.0969 C 0 0 12.1746 -2.2764 -0.6021 C 0 0 11.7533 -3.4900 -0.1152 C 0 0 7.4155 0.8837 -2.9835 H 0 0 5.8177 1.3853 -3.4205 H 0 0 3.3989 -5.6642 -0.5569 H 0 0 2.6763 -4.2085 -1.2173 H 0 0 -0.7528 -0.4396 -0.1627 H 0 0 -0.0219 -1.9872 -0.6056 H 0 0 2.4057 1.0286 1.0537 H 0 0 0.6783 1.3387 0.8339 H 0 0 1.9939 -0.6369 2.7787 H 0 0 1.1529 0.8800 3.1649 H 0 0 -1.2778 -2.1568 1.4807 H 0 0 0.4184 -2.5704 1.7097 H 0 0 2.6043 0.5916 -1.1939 H 0 0 0.9015 0.6913 -1.6162 H 0 0 2.2613 -0.6276 -3.2612 H 0 0 0.9682 -1.5752 -2.5785 H 0 0 1.0485 -0.7321 4.9960 H 0 0 -3.8510 -1.4825 5.0511 H 0 0 -0.0799 -1.0713 7.1141 H 0 0 5.4680 -4.8528 -0.6176 H 0 0 10.9690 -0.6496 -1.5549 H 0 0 13.1885 -1.9035 -0.6017 H 0 0 12.2569 -4.3235 0.3525 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 65 > 2.42776 > 86.60163 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.8898 0.9946 3.0440 I 0 0 1.2803 2.2270 3.6540 F 0 0 -5.3047 2.2173 -1.1843 O 0 0 3.8494 -0.7232 0.1789 N 0 0 2.2983 -0.1183 2.4890 N 0 0 2.0743 -0.2967 -2.3443 N 0 0 -1.8216 -0.7280 -1.4360 N 0 0 0.2773 -1.6561 -1.7441 N 0 0 -2.5431 1.3112 -1.7351 N 0 0 -3.1170 -0.8015 -1.0821 N 0 0 -1.4952 -3.0202 -1.0020 N 0 0 1.4492 2.3774 -3.1037 N 0 0 3.3108 0.6249 0.3985 C 0 0 3.0517 -1.7666 0.8359 C 0 0 2.8499 -1.4662 2.3266 C 0 0 3.1448 0.9224 1.8947 C 0 0 4.1490 -1.0122 -1.2322 C 0 0 0.9303 0.1087 2.6211 C 0 0 2.9941 -1.4148 -2.1662 C 0 0 0.4320 1.3037 3.1733 C 0 0 -0.0372 -0.8365 2.2313 C 0 0 -0.9348 1.5693 3.2956 C 0 0 -1.4115 -0.5883 2.3462 C 0 0 0.8111 -0.4371 -2.1210 C 0 0 -1.8554 0.6192 2.8726 C 0 0 -0.1443 0.7247 -2.2294 C 0 0 -1.4849 0.5346 -1.8292 C 0 0 -0.9669 -1.8204 -1.4014 C 0 0 0.2383 1.9336 -2.6735 C 0 0 -3.5192 0.4614 -1.2750 C 0 0 -4.8933 0.9249 -1.0161 C 0 0 -5.9523 0.1572 -0.5700 C 0 0 -7.0641 1.0268 -0.4581 C 0 0 -6.6175 2.2675 -0.8435 C 0 0 -0.9185 -3.8532 -0.9545 H 0 0 -2.4700 -3.1172 -0.7371 H 0 0 2.2444 1.7515 -3.1173 H 0 0 1.5534 3.3383 -3.4045 H 0 0 2.3387 0.7511 -0.0860 H 0 0 3.9913 1.3726 -0.0255 H 0 0 3.5583 -2.7344 0.7434 H 0 0 2.0722 -1.8623 0.3589 H 0 0 3.8214 -1.5086 2.8369 H 0 0 2.2308 -2.2327 2.8065 H 0 0 2.7497 1.9352 2.0150 H 0 0 4.1253 0.9120 2.3879 H 0 0 4.6854 -0.1594 -1.6689 H 0 0 4.8746 -1.8362 -1.2426 H 0 0 3.4190 -1.6548 -3.1484 H 0 0 2.5272 -2.3399 -1.8137 H 0 0 0.2530 -1.7922 1.8022 H 0 0 -1.2510 2.5133 3.7308 H 0 0 -2.1105 -1.3522 2.0153 H 0 0 -0.4803 2.7473 -2.7294 H 0 0 -5.9332 -0.9006 -0.3464 H 0 0 -8.0650 0.7784 -0.1362 H 0 0 -7.0850 3.2377 -0.9258 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 66 > 2.46196 > 86.63583 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.8845 0.6738 2.9846 I 0 0 1.3050 1.4754 4.0096 F 0 0 -5.2127 2.3621 -0.9169 O 0 0 3.8746 -0.9458 0.1474 N 0 0 2.2611 -0.6780 2.4784 N 0 0 2.1726 -0.0283 -2.2764 N 0 0 -1.7697 -0.5477 -1.6547 N 0 0 0.3311 -1.4399 -2.0446 N 0 0 -2.4460 1.5255 -1.5430 N 0 0 -3.0836 -0.6630 -1.3914 N 0 0 -1.4965 -2.8868 -1.6995 N 0 0 1.6324 2.7637 -2.4187 N 0 0 3.0043 -2.0464 0.5821 C 0 0 3.3956 0.3690 0.5928 C 0 0 3.1861 0.4002 2.1122 C 0 0 2.7501 -2.0050 2.0943 C 0 0 4.2072 -0.9907 -1.2853 C 0 0 0.9012 -0.3967 2.5919 C 0 0 3.0675 -1.1801 -2.3025 C 0 0 0.4365 0.7059 3.3337 C 0 0 -0.0918 -1.1952 1.9941 C 0 0 -0.9198 1.0242 3.4486 C 0 0 -1.4560 -0.8919 2.0979 C 0 0 0.8996 -0.1819 -2.1326 C 0 0 -1.8648 0.2222 2.8218 C 0 0 -0.0314 0.9995 -2.0260 C 0 0 -1.3950 0.7609 -1.7484 C 0 0 -0.9319 -1.6429 -1.8082 C 0 0 0.3930 2.2668 -2.1637 C 0 0 -3.4570 0.6215 -1.3250 C 0 0 -4.8336 1.0536 -1.0284 C 0 0 -5.9261 0.2358 -0.8105 C 0 0 -7.0246 1.0893 -0.5476 C 0 0 -6.5383 2.3719 -0.6253 C 0 0 -2.4863 -3.0142 -1.5152 H 0 0 -0.9345 -3.7248 -1.8018 H 0 0 1.7669 3.7645 -2.4902 H 0 0 2.4170 2.1355 -2.5369 H 0 0 2.0434 -2.0070 0.0622 H 0 0 3.4708 -3.0077 0.3359 H 0 0 4.1281 1.1422 0.3334 H 0 0 2.4514 0.6356 0.1100 H 0 0 4.1442 0.2413 2.6239 H 0 0 2.8419 1.3962 2.4053 H 0 0 2.0714 -2.8071 2.4059 H 0 0 3.6945 -2.1948 2.6214 H 0 0 4.9084 -1.8240 -1.4256 H 0 0 4.7797 -0.0922 -1.5503 H 0 0 2.5749 -2.1439 -2.1402 H 0 0 3.5099 -1.2377 -3.3043 H 0 0 0.1709 -2.0717 1.4073 H 0 0 -1.2103 1.8894 4.0384 H 0 0 -2.1753 -1.5406 1.6046 H 0 0 -0.3095 3.0911 -2.0707 H 0 0 -5.9371 -0.8452 -0.8319 H 0 0 -8.0431 0.8032 -0.3286 H 0 0 -6.9838 3.3489 -0.5054 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 67 > 2.4795 > 86.65337 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.3237 0.8239 9.5228 I 0 0 2.5345 2.0574 4.3231 F 0 0 -6.5130 -0.2006 -4.4367 O 0 0 1.7919 -1.1748 0.5938 N 0 0 2.1399 -0.6155 3.3767 N 0 0 1.2505 0.1540 -1.9116 N 0 0 -2.3988 -0.5483 -3.4443 N 0 0 -0.2247 -1.2453 -3.0487 N 0 0 -3.3755 1.3712 -3.0814 N 0 0 -3.6600 -0.7565 -3.8644 N 0 0 -1.7516 -2.7309 -4.0537 N 0 0 0.4565 2.8807 -1.6616 N 0 0 1.3079 -2.1188 1.6121 C 0 0 3.0189 -0.5252 1.0747 C 0 0 2.7541 0.2511 2.3694 C 0 0 0.9845 -1.3974 2.9217 C 0 0 1.9885 -1.8674 -0.6899 C 0 0 2.1867 -0.2694 4.7299 C 0 0 2.2355 -0.9284 -1.8787 C 0 0 2.3985 1.0426 5.1907 C 0 0 2.0328 -1.2570 5.7238 C 0 0 2.4404 1.3641 6.5508 C 0 0 2.0715 -0.9524 7.0900 C 0 0 0.1038 -0.0307 -2.4741 C 0 0 2.2731 0.3613 7.4985 C 0 0 -0.9428 1.0524 -2.5129 C 0 0 -2.2350 0.7233 -2.9763 C 0 0 -1.4113 -1.5220 -3.5058 C 0 0 -0.6884 2.3133 -2.1257 C 0 0 -4.2225 0.4344 -3.6223 C 0 0 -5.6388 0.7117 -3.9164 C 0 0 -6.2888 1.9143 -3.7164 C 0 0 -7.6265 1.7266 -4.1404 C 0 0 -7.7114 0.4235 -4.5672 C 0 0 -2.6844 -2.9201 -4.4048 H 0 0 -1.0712 -3.4794 -4.1258 H 0 0 0.4702 3.8658 -1.4302 H 0 0 1.2957 2.3232 -1.5623 H 0 0 0.3913 -2.6107 1.2646 H 0 0 2.0517 -2.9061 1.7949 H 0 0 3.3962 0.1906 0.3365 H 0 0 3.8094 -1.2692 1.2429 H 0 0 2.0958 1.1035 2.1585 H 0 0 3.7162 0.6389 2.7255 H 0 0 0.1294 -0.7235 2.7783 H 0 0 0.6738 -2.1552 3.6487 H 0 0 1.0837 -2.4454 -0.9164 H 0 0 2.8106 -2.5915 -0.6235 H 0 0 2.2453 -1.5006 -2.8146 H 0 0 3.2315 -0.4777 -1.8054 H 0 0 1.9007 -2.3014 5.4473 H 0 0 2.5961 2.3996 6.8416 H 0 0 1.9485 -1.7568 7.8108 H 0 0 -1.4716 3.0660 -2.1674 H 0 0 -5.8561 2.8210 -3.3163 H 0 0 -8.4280 2.4509 -4.1346 H 0 0 -8.5110 -0.1801 -4.9708 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 68 > 2.49499 > 86.66886 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.5907 -0.6935 9.8399 I 0 0 1.2935 0.7108 5.2110 F 0 0 -6.4432 0.7191 -5.9080 O 0 0 2.6873 -0.8369 0.7144 N 0 0 3.0106 -0.7602 3.5605 N 0 0 0.1871 0.0431 -1.1668 N 0 0 -2.8391 -0.1022 -3.8151 N 0 0 -0.7687 -0.8523 -3.0942 N 0 0 -4.2482 1.2993 -2.9089 N 0 0 -3.8492 -0.0586 -4.7031 N 0 0 -1.6559 -1.6673 -5.1197 N 0 0 -1.5376 1.6225 0.4801 N 0 0 1.5593 -0.5078 1.5993 C 0 0 3.9541 -0.4027 1.3323 C 0 0 4.1697 -1.0307 2.7116 C 0 0 1.7203 -1.1421 2.9843 C 0 0 2.5599 -0.2146 -0.6183 C 0 0 3.1425 -0.7653 4.9479 C 0 0 1.3896 -0.7357 -1.4647 C 0 0 2.2608 -0.0367 5.7668 C 0 0 4.1694 -1.4670 5.6052 C 0 0 2.3746 -0.0111 7.1586 C 0 0 4.2980 -1.4534 6.9998 C 0 0 -0.8199 -0.0436 -1.9715 C 0 0 3.3977 -0.7248 7.7717 C 0 0 -2.0903 0.7342 -1.7424 C 0 0 -3.0844 0.7081 -2.7444 C 0 0 -1.7099 -0.8898 -3.9927 C 0 0 -2.3118 1.4427 -0.6226 C 0 0 -4.6828 0.8105 -4.1169 C 0 0 -5.9633 1.2088 -4.7256 C 0 0 -6.8587 2.1235 -4.2056 C 0 0 -7.9402 2.1943 -5.1165 C 0 0 -7.6394 1.3206 -6.1334 C 0 0 -2.4051 -1.6756 -5.8039 H 0 0 -0.8533 -2.2586 -5.3068 H 0 0 -1.8857 2.1753 1.2532 H 0 0 -0.6271 1.1856 0.5370 H 0 0 1.4597 0.5805 1.7060 H 0 0 0.6228 -0.8911 1.1818 H 0 0 4.7985 -0.6912 0.6946 H 0 0 3.9750 0.6918 1.4267 H 0 0 4.3238 -2.1131 2.6170 H 0 0 5.0815 -0.5930 3.1371 H 0 0 0.8698 -0.8348 3.6009 H 0 0 1.6716 -2.2361 2.9047 H 0 0 3.4715 -0.4551 -1.1811 H 0 0 2.5159 0.8797 -0.5385 H 0 0 1.2194 -1.8026 -1.2771 H 0 0 1.6683 -0.6168 -2.5193 H 0 0 4.8873 -2.0588 5.0414 H 0 0 1.6663 0.5774 7.7350 H 0 0 5.1066 -2.0181 7.4564 H 0 0 -3.2442 1.9871 -0.4964 H 0 0 -6.7503 2.6768 -3.2828 H 0 0 -8.8271 2.8062 -5.0395 H 0 0 -8.1457 1.0284 -7.0418 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 69 > 2.58333 > 86.7572 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.8872 -0.7538 8.9585 I 0 0 3.2504 -3.2911 4.8798 F 0 0 -7.0316 1.0647 -3.2246 O 0 0 2.9044 -0.2957 0.5453 N 0 0 3.5222 -1.0341 3.2380 N 0 0 1.0870 0.1980 -2.7240 N 0 0 -2.9358 0.2141 -2.5314 N 0 0 -0.8923 -0.5188 -1.7258 N 0 0 -3.4304 1.5067 -4.2212 N 0 0 -4.2784 0.2804 -2.4896 N 0 0 -2.8746 -1.2085 -0.6544 N 0 0 0.8299 1.8236 -5.0549 N 0 0 3.3064 0.7158 1.5438 C 0 0 2.2169 -1.4208 1.2071 C 0 0 3.0951 -2.0642 2.2904 C 0 0 4.2032 0.1030 2.6220 C 0 0 2.0577 0.3348 -0.4826 C 0 0 2.9456 -0.9608 4.4983 C 0 0 1.8345 -0.5541 -1.7115 C 0 0 2.7881 -2.1038 5.3041 C 0 0 2.4981 0.2526 5.0519 C 0 0 2.2040 -2.0593 6.5726 C 0 0 1.9081 0.3167 6.3210 C 0 0 -0.2045 0.1886 -2.6967 C 0 0 1.7610 -0.8423 7.0762 C 0 0 -1.0279 0.9561 -3.7003 C 0 0 -2.4339 0.9494 -3.5661 C 0 0 -2.1890 -0.5197 -1.6206 C 0 0 -0.4733 1.6513 -4.7078 C 0 0 -4.5395 1.0777 -3.5332 C 0 0 -5.9129 1.4593 -3.9035 C 0 0 -6.2759 2.2593 -4.9695 C 0 0 -7.6884 2.3550 -4.9402 C 0 0 -8.0989 1.6132 -3.8592 C 0 0 -3.8876 -1.1867 -0.5952 H 0 0 -2.3832 -1.7627 0.0387 H 0 0 1.0640 2.3925 -5.8589 H 0 0 1.5630 1.3888 -4.5094 H 0 0 3.8673 1.5192 1.0511 H 0 0 2.4202 1.1690 2.0069 H 0 0 1.9745 -2.2028 0.4805 H 0 0 1.2725 -1.0825 1.6548 H 0 0 3.9821 -2.5176 1.8303 H 0 0 2.5301 -2.8771 2.7577 H 0 0 5.1327 -0.2559 2.1601 H 0 0 4.5092 0.8603 3.3527 H 0 0 2.5474 1.2532 -0.8342 H 0 0 1.0959 0.6466 -0.0549 H 0 0 1.3370 -1.4977 -1.4650 H 0 0 2.8032 -0.8279 -2.1469 H 0 0 2.5755 1.1825 4.4928 H 0 0 2.1149 -2.9781 7.1456 H 0 0 1.5699 1.2807 6.6923 H 0 0 -1.1031 2.1953 -5.4070 H 0 0 -5.6088 2.7201 -5.6851 H 0 0 -8.3258 2.8988 -5.6220 H 0 0 -9.0645 1.3878 -3.4303 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 70 > 2.58573 > 86.7596 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.8156 0.0443 3.5831 I 0 0 1.2892 -1.2830 4.4801 F 0 0 -5.3049 2.3357 -1.4790 O 0 0 3.8410 -0.3814 0.0096 N 0 0 2.3761 0.2313 2.3703 N 0 0 1.9827 -0.4028 -2.5861 N 0 0 -1.7911 -0.5664 -1.2029 N 0 0 0.3028 -1.5311 -1.4250 N 0 0 -2.6139 1.2707 -2.0492 N 0 0 -3.0403 -0.5264 -0.7039 N 0 0 -1.3285 -2.5961 -0.0993 N 0 0 1.1456 1.8179 -4.1689 N 0 0 3.1187 0.8901 0.1312 C 0 0 3.2545 -1.4474 0.8304 C 0 0 3.1330 -1.0238 2.3008 C 0 0 2.9934 1.3144 1.6001 C 0 0 4.1005 -0.7835 -1.3798 C 0 0 1.0100 0.2045 2.6383 C 0 0 2.9582 -1.4153 -2.1930 C 0 0 0.4739 -0.5832 3.6746 C 0 0 0.0813 0.9750 1.9128 C 0 0 -0.8954 -0.6409 3.9513 C 0 0 -1.2932 0.9351 2.1799 C 0 0 0.7488 -0.4891 -2.2174 C 0 0 -1.7783 0.1180 3.1940 C 0 0 -0.2637 0.5592 -2.6000 C 0 0 -1.5451 0.5047 -2.0116 C 0 0 -0.8934 -1.5848 -0.9153 C 0 0 0.0111 1.5439 -3.4714 C 0 0 -3.5037 0.6128 -1.2353 C 0 0 -4.8520 1.1477 -0.9766 C 0 0 -5.8423 0.5622 -0.2112 C 0 0 -6.9534 1.4392 -0.2475 C 0 0 -6.5752 2.5026 -1.0308 C 0 0 -2.2689 -2.6141 0.2810 H 0 0 -0.7145 -3.3632 0.1518 H 0 0 1.1714 2.6143 -4.7935 H 0 0 1.9607 1.2273 -4.0640 H 0 0 3.6560 1.6783 -0.4090 H 0 0 2.1199 0.8173 -0.3040 H 0 0 3.8824 -2.3446 0.7801 H 0 0 2.2579 -1.7201 0.4674 H 0 0 4.1319 -0.8618 2.7248 H 0 0 2.6848 -1.8434 2.8691 H 0 0 3.9951 1.5058 2.0072 H 0 0 2.4520 2.2623 1.6972 H 0 0 4.9176 -1.5162 -1.3490 H 0 0 4.5110 0.0721 -1.9327 H 0 0 2.5356 -2.2825 -1.6766 H 0 0 3.3908 -1.8186 -3.1171 H 0 0 0.4009 1.6175 1.0965 H 0 0 -1.2420 -1.2722 4.7650 H 0 0 -1.9606 1.5473 1.5790 H 0 0 -0.7475 2.2825 -3.7188 H 0 0 -5.7798 -0.3815 0.3129 H 0 0 -7.9105 1.3105 0.2370 H 0 0 -7.0676 3.4099 -1.3506 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 71 > 2.58899 > 86.76286 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.3447 -2.1692 8.9308 I 0 0 0.4791 -0.3483 5.7059 F 0 0 -6.9801 0.2576 -4.6519 O 0 0 2.2121 0.0122 0.7430 N 0 0 2.1713 0.3428 3.5749 N 0 0 0.6439 0.1812 -1.6877 N 0 0 -3.0136 -0.3697 -3.2762 N 0 0 -0.9751 -1.2295 -2.5888 N 0 0 -3.7702 1.6792 -3.2990 N 0 0 -4.2587 -0.5030 -3.7685 N 0 0 -2.6187 -2.6867 -3.4419 N 0 0 0.0595 2.9690 -1.6799 N 0 0 3.3894 0.5314 1.4645 C 0 0 1.4471 -0.9081 1.6023 C 0 0 1.0028 -0.2277 2.9057 C 0 0 2.9647 1.2490 2.7473 C 0 0 2.6319 -0.6177 -0.5218 C 0 0 2.6558 -0.2082 4.7509 C 0 0 1.4686 -1.0023 -1.4465 C 0 0 1.7992 -0.5764 5.8041 C 0 0 4.0295 -0.4201 4.9681 C 0 0 2.2653 -1.1367 6.9961 C 0 0 4.5158 -0.9812 6.1559 C 0 0 -0.5211 0.0257 -2.2225 C 0 0 3.6293 -1.3396 7.1663 C 0 0 -1.4437 1.1918 -2.4678 C 0 0 -2.7273 0.9355 -2.9972 C 0 0 -2.1575 -1.4459 -3.0871 C 0 0 -1.0929 2.4588 -2.1904 C 0 0 -4.6865 0.7659 -3.7615 C 0 0 -6.0387 1.1430 -4.2073 C 0 0 -6.5560 2.4237 -4.2392 C 0 0 -7.8810 2.3129 -4.7262 C 0 0 -8.0898 0.9754 -4.9621 C 0 0 -3.5465 -2.8257 -3.8285 H 0 0 -2.0398 -3.5111 -3.3233 H 0 0 0.1456 3.9675 -1.5369 H 0 0 0.8278 2.3536 -1.4444 H 0 0 4.0857 -0.2837 1.7014 H 0 0 3.9252 1.2507 0.8337 H 0 0 0.5398 -1.2477 1.0920 H 0 0 2.0469 -1.7974 1.8378 H 0 0 0.2890 0.5758 2.6847 H 0 0 0.4727 -0.9676 3.5141 H 0 0 3.8360 1.6548 3.2733 H 0 0 2.3443 2.1178 2.4897 H 0 0 3.2480 -1.5053 -0.3285 H 0 0 3.2613 0.0927 -1.0745 H 0 0 0.8930 -1.8221 -1.0020 H 0 0 1.8813 -1.3613 -2.3968 H 0 0 4.7585 -0.1746 4.1988 H 0 0 1.5506 -1.3946 7.7728 H 0 0 5.5869 -1.1304 6.2640 H 0 0 -1.7904 3.2716 -2.3765 H 0 0 -6.0465 3.3314 -3.9465 H 0 0 -8.5937 3.1092 -4.8838 H 0 0 -8.9289 0.4036 -5.3302 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 72 > 2.60084 > 86.77471 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.7901 1.4793 9.2714 I 0 0 4.2696 0.3733 4.6547 F 0 0 -6.1457 1.5595 -3.7791 O 0 0 1.8759 -0.9385 0.4426 N 0 0 1.9655 -0.3496 3.2349 N 0 0 1.4400 0.3458 -2.0817 N 0 0 -2.1526 -0.6496 -3.5799 N 0 0 0.0645 -1.1860 -3.1743 N 0 0 -3.2575 1.2078 -3.2637 N 0 0 -3.3994 -0.9574 -3.9808 N 0 0 -1.3652 -2.8029 -4.1211 N 0 0 0.4609 3.0194 -1.9043 N 0 0 2.9918 -0.1645 1.0050 C 0 0 1.3979 -1.9155 1.4330 C 0 0 0.9116 -1.2155 2.7034 C 0 0 2.5598 0.5827 2.2710 C 0 0 2.2416 -1.6202 -0.8097 C 0 0 1.9117 0.0548 4.5711 C 0 0 2.4886 -0.6713 -1.9913 C 0 0 3.0745 0.4362 5.2644 C 0 0 0.7102 0.0858 5.3026 C 0 0 3.0530 0.8443 6.6006 C 0 0 0.6697 0.4949 6.6414 C 0 0 0.3109 0.0666 -2.6406 C 0 0 1.8434 0.8746 7.2852 C 0 0 -0.8051 1.0765 -2.7113 C 0 0 -2.0729 0.6455 -3.1566 C 0 0 -1.1024 -1.5566 -3.6162 C 0 0 -0.6386 2.3618 -2.3586 C 0 0 -4.0430 0.1975 -3.7629 C 0 0 -5.4804 0.3902 -4.0204 C 0 0 -6.3625 -0.5482 -4.5215 C 0 0 -7.6298 0.0808 -4.5842 C 0 0 -7.4435 1.3608 -4.1221 C 0 0 -2.2868 -3.0640 -4.4559 H 0 0 -0.6385 -3.5085 -4.1720 H 0 0 0.4002 4.0052 -1.6830 H 0 0 1.3345 2.5235 -1.7832 H 0 0 3.8399 -0.8231 1.2365 H 0 0 3.3445 0.5838 0.2871 H 0 0 0.5573 -2.4889 1.0219 H 0 0 2.1928 -2.6314 1.6837 H 0 0 0.0136 -0.6246 2.4832 H 0 0 0.6407 -1.9912 3.4302 H 0 0 3.4364 1.1016 2.6709 H 0 0 1.8224 1.3549 2.0152 H 0 0 1.4191 -2.2874 -1.0961 H 0 0 3.1211 -2.2607 -0.6672 H 0 0 2.5842 -1.2424 -2.9233 H 0 0 3.4480 -0.1568 -1.8643 H 0 0 -0.2330 -0.1903 4.8362 H 0 0 3.9869 1.1226 7.0821 H 0 0 -0.2875 0.5105 7.1554 H 0 0 -1.4713 3.0572 -2.4218 H 0 0 -6.1298 -1.5656 -4.8053 H 0 0 -8.5615 -0.3478 -4.9242 H 0 0 -8.0985 2.2080 -3.9831 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 73 > 2.63963 > 86.8135 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.7283 0.8949 3.2528 I 0 0 0.1203 -2.2794 1.3540 F 0 0 -5.8613 0.1693 -0.6638 O 0 0 3.9271 -0.9744 0.1954 N 0 0 2.3065 -0.8263 2.5309 N 0 0 2.1927 0.1722 -2.0770 N 0 0 -1.7541 -0.4148 -1.5483 N 0 0 0.3456 -1.2503 -2.0537 N 0 0 -2.4251 1.6235 -1.1438 N 0 0 -3.0705 -0.5616 -1.3136 N 0 0 -1.4894 -2.7238 -1.9314 N 0 0 1.6671 2.9561 -1.7921 N 0 0 3.0037 -2.0642 0.5402 C 0 0 3.5310 0.3200 0.7675 C 0 0 3.3046 0.2213 2.2817 C 0 0 2.7466 -2.1374 2.0508 C 0 0 4.2412 -0.9012 -1.2411 C 0 0 0.9669 -0.4764 2.6781 C 0 0 3.0835 -0.9694 -2.2542 C 0 0 -0.1021 -1.1941 2.1098 C 0 0 0.6006 0.6467 3.4490 C 0 0 -1.4394 -0.8117 2.2653 C 0 0 -0.7324 1.0446 3.6153 C 0 0 0.9187 0.0049 -1.9569 C 0 0 -1.7502 0.3142 3.0160 C 0 0 -0.0077 1.1624 -1.6801 C 0 0 -1.3743 0.8922 -1.4489 C 0 0 -0.9195 -1.4798 -1.8554 C 0 0 0.4233 2.4337 -1.6230 C 0 0 -3.4411 0.7018 -1.0697 C 0 0 -4.8311 1.0636 -0.7447 C 0 0 -5.2978 2.3344 -0.4698 C 0 0 -6.6831 2.2076 -0.2060 C 0 0 -6.9758 0.8719 -0.3378 C 0 0 -2.4809 -2.8715 -1.7729 H 0 0 -0.9305 -3.5406 -2.1532 H 0 0 1.8061 3.9555 -1.7135 H 0 0 2.4510 2.3478 -1.9915 H 0 0 2.0466 -1.9326 0.0292 H 0 0 3.4234 -3.0220 0.2115 H 0 0 4.3174 1.0621 0.5867 H 0 0 2.6127 0.6957 0.3083 H 0 0 4.2434 -0.0497 2.7821 H 0 0 3.0264 1.2047 2.6715 H 0 0 2.0452 -2.9387 2.3054 H 0 0 3.6833 -2.4005 2.5608 H 0 0 4.9148 -1.7386 -1.4649 H 0 0 4.8373 0.0001 -1.4364 H 0 0 2.5902 -1.9445 -2.1890 H 0 0 3.5071 -0.9148 -3.2640 H 0 0 1.3570 1.2329 3.9672 H 0 0 -2.2138 -1.4068 1.7887 H 0 0 -0.9449 1.9211 4.2221 H 0 0 -0.2759 3.2385 -1.4112 H 0 0 -4.7150 3.2450 -0.4561 H 0 0 -7.3800 2.9926 0.0490 H 0 0 -7.8813 0.2919 -0.2372 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 74 > 2.67135 > 86.84522 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.3934 -1.8009 9.3110 I 0 0 0.8527 -2.3806 4.0225 F 0 0 -6.9248 1.2517 -3.4768 O 0 0 2.8894 -0.3545 0.7286 N 0 0 3.4067 -1.3314 3.3587 N 0 0 1.1661 0.4417 -2.5324 N 0 0 -2.8626 0.4255 -2.5580 N 0 0 -0.8583 -0.3564 -1.6993 N 0 0 -3.2745 1.8585 -4.1541 N 0 0 -4.2069 0.4719 -2.5954 N 0 0 -2.8877 -1.1513 -0.8064 N 0 0 1.0222 2.2371 -4.7361 N 0 0 2.1794 -1.5343 1.2597 C 0 0 3.2680 0.5578 1.8272 C 0 0 4.1203 -0.1433 2.8944 C 0 0 3.0314 -2.2641 2.3016 C 0 0 2.0765 0.3736 -0.2621 C 0 0 2.9467 -1.4339 4.6598 C 0 0 1.8677 -0.4068 -1.5647 C 0 0 1.6936 -1.9802 4.9891 C 0 0 3.7313 -0.9918 5.7428 C 0 0 1.2415 -2.0891 6.3073 C 0 0 3.2963 -1.0954 7.0700 C 0 0 -0.1252 0.4309 -2.5701 C 0 0 2.0498 -1.6458 7.3469 C 0 0 -0.9003 1.2768 -3.5484 C 0 0 -2.3111 1.2529 -3.4930 C 0 0 -2.1589 -0.3767 -1.6705 C 0 0 -0.2973 2.0447 -4.4714 C 0 0 -4.4166 1.3566 -3.5787 C 0 0 -5.7691 1.7533 -4.0065 C 0 0 -6.0729 2.6744 -4.9905 C 0 0 -7.4855 2.7361 -5.0656 C 0 0 -7.9555 1.8523 -4.1247 C 0 0 -3.9025 -1.1476 -0.8047 H 0 0 -2.4266 -1.7562 -0.1353 H 0 0 1.2987 2.8497 -5.4929 H 0 0 1.7248 1.7552 -4.1898 H 0 0 1.2195 -1.2382 1.7021 H 0 0 1.9683 -2.2481 0.4573 H 0 0 3.8503 1.3968 1.4273 H 0 0 2.3697 0.9777 2.3001 H 0 0 5.0857 -0.4442 2.4686 H 0 0 4.3318 0.5747 3.6943 H 0 0 2.5129 -3.1534 2.6754 H 0 0 3.9470 -2.6388 1.8244 H 0 0 2.5876 1.3103 -0.5240 H 0 0 1.1083 0.6621 0.1679 H 0 0 1.3425 -1.3543 -1.4066 H 0 0 2.8409 -0.6702 -1.9960 H 0 0 4.7231 -0.5773 5.5710 H 0 0 0.2584 -2.5130 6.4928 H 0 0 3.9499 -0.7453 7.8647 H 0 0 -0.8914 2.6386 -5.1613 H 0 0 -5.3673 3.2372 -5.5857 H 0 0 -8.0845 3.3492 -5.7236 H 0 0 -8.9441 1.5517 -3.8101 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 75 > 2.74036 > 86.91423 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.2508 -2.2536 8.5813 I 0 0 4.5543 -3.4100 4.5298 F 0 0 -7.4165 1.7309 -3.3949 O 0 0 3.4209 -0.3662 0.3926 N 0 0 4.0614 -1.0693 3.0647 N 0 0 0.5285 0.4514 -1.9035 N 0 0 -3.4651 0.9529 -2.0540 N 0 0 -1.5497 0.4491 -0.8518 N 0 0 -3.7422 1.4670 -4.1587 N 0 0 -4.7941 1.1355 -2.1576 N 0 0 -3.6379 0.4470 0.2407 N 0 0 0.5586 1.0630 -4.6875 N 0 0 3.1286 -1.7140 0.8980 C 0 0 3.3401 0.6371 1.4630 C 0 0 4.3210 0.2893 2.5869 C 0 0 4.1002 -2.0993 2.0235 C 0 0 2.6317 -0.0105 -0.7925 C 0 0 3.4396 -1.3213 4.2791 C 0 0 1.1118 0.0914 -0.6080 C 0 0 3.6729 -2.5097 4.9949 C 0 0 2.5550 -0.4038 4.8747 C 0 0 3.0566 -2.7880 6.2176 C 0 0 1.9265 -0.6657 6.0989 C 0 0 -0.7518 0.6127 -1.9715 C 0 0 2.1788 -1.8604 6.7653 C 0 0 -1.4398 0.9846 -3.2600 C 0 0 -2.8419 1.1518 -3.2520 C 0 0 -2.8416 0.6056 -0.8635 C 0 0 -0.7689 1.1615 -4.4106 C 0 0 -4.9212 1.4470 -3.4538 C 0 0 -6.2268 1.7433 -4.0675 C 0 0 -6.4467 2.0726 -5.3911 C 0 0 -7.8415 2.2711 -5.5323 C 0 0 -8.3855 2.0512 -4.2900 C 0 0 -3.2394 0.1938 1.1384 H 0 0 -4.6437 0.5761 0.2017 H 0 0 0.8888 1.2348 -5.6288 H 0 0 1.2137 0.8193 -3.9555 H 0 0 2.1006 -1.7769 1.2760 H 0 0 3.2307 -2.4484 0.0903 H 0 0 2.3237 0.6987 1.8695 H 0 0 3.6019 1.6267 1.0705 H 0 0 4.2789 1.0364 3.3874 H 0 0 5.3474 0.3300 2.1986 H 0 0 5.1217 -2.1698 1.6290 H 0 0 3.8307 -3.0958 2.3879 H 0 0 2.8466 -0.7390 -1.5860 H 0 0 3.0069 0.9437 -1.1866 H 0 0 0.8734 0.8607 0.1346 H 0 0 0.7064 -0.8696 -0.2730 H 0 0 2.3126 0.5354 4.3824 H 0 0 3.2842 -3.7229 6.7222 H 0 0 1.2443 0.0761 6.5061 H 0 0 -1.3033 1.4294 -5.3185 H 0 0 -5.6972 2.1607 -6.1656 H 0 0 -8.3812 2.5406 -6.4286 H 0 0 -9.3918 2.0814 -3.8986 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 76 > 2.84263 > 87.0165 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.9387 0.2214 9.2890 I 0 0 5.6050 -1.8317 4.3899 F 0 0 -6.4887 1.8561 -5.7451 O 0 0 1.3896 -0.7323 1.4112 N 0 0 2.9057 -1.6877 3.6360 N 0 0 0.0833 1.4128 -1.4006 N 0 0 -3.0670 -0.0811 -3.4166 N 0 0 -1.1544 -0.4127 -2.1523 N 0 0 -4.0124 1.7541 -4.1298 N 0 0 -4.1423 -0.5266 -4.0914 N 0 0 -2.4029 -2.2759 -2.8755 N 0 0 -0.8197 3.9948 -2.2026 N 0 0 0.7313 -1.1217 2.6741 C 0 0 2.7513 -0.2320 1.6763 C 0 0 3.6044 -1.2712 2.4199 C 0 0 1.5495 -2.1837 3.4118 C 0 0 0.5627 0.2599 0.7028 C 0 0 3.3452 -1.2660 4.8822 C 0 0 1.0139 0.4921 -0.7433 C 0 0 4.7040 -1.3176 5.2428 C 0 0 2.4629 -0.7787 5.8639 C 0 0 5.1705 -0.8965 6.4908 C 0 0 2.9119 -0.3508 7.1200 C 0 0 -0.9225 0.9489 -2.0639 C 0 0 4.2672 -0.4096 7.4277 C 0 0 -1.8993 1.8598 -2.7639 C 0 0 -2.9941 1.2815 -3.4428 C 0 0 -2.1663 -0.9288 -2.7871 C 0 0 -1.7652 3.1967 -2.7660 C 0 0 -4.6913 0.6217 -4.5089 C 0 0 -5.9252 0.6888 -5.3115 C 0 0 -6.6883 -0.3802 -5.7418 C 0 0 -7.7710 0.1638 -6.4744 C 0 0 -7.6031 1.5270 -6.4467 C 0 0 -3.2009 -2.6503 -3.3783 H 0 0 -1.7791 -2.9442 -2.4361 H 0 0 -0.8802 4.9991 -2.3136 H 0 0 -0.0569 3.5864 -1.6777 H 0 0 0.5854 -0.2441 3.3172 H 0 0 -0.2586 -1.5433 2.4618 H 0 0 3.2657 -0.0033 0.7372 H 0 0 2.7098 0.6947 2.2642 H 0 0 3.7640 -2.1489 1.7811 H 0 0 4.5899 -0.8352 2.6123 H 0 0 1.0498 -2.4894 4.3379 H 0 0 1.6080 -3.0904 2.7949 H 0 0 0.5400 1.2137 1.2468 H 0 0 -0.4742 -0.1001 0.6718 H 0 0 1.1191 -0.4564 -1.2836 H 0 0 2.0010 0.9655 -0.7672 H 0 0 1.3970 -0.6970 5.6630 H 0 0 6.2326 -0.9674 6.7080 H 0 0 2.1850 0.0255 7.8353 H 0 0 -2.4922 3.8173 -3.2837 H 0 0 -6.4949 -1.4275 -5.5543 H 0 0 -8.5726 -0.3726 -6.9610 H 0 0 -8.1598 2.3572 -6.8562 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 77 > 2.94584 > 87.11971 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.2452 -0.7897 8.7904 I 0 0 2.7808 -3.4296 4.8868 F 0 0 -6.0152 2.6969 -4.7839 O 0 0 2.9312 -0.3162 0.6394 N 0 0 3.3850 -1.1720 3.3337 N 0 0 1.2132 0.3653 -2.6529 N 0 0 -2.8089 0.4096 -2.4679 N 0 0 -0.7756 -0.3915 -1.7028 N 0 0 -3.2855 1.7827 -4.0980 N 0 0 -4.1498 0.4997 -2.4167 N 0 0 -2.7652 -1.0934 -0.6536 N 0 0 0.9668 1.9478 -5.0172 N 0 0 2.1626 -1.4276 1.2338 C 0 0 3.3499 0.6371 1.6876 C 0 0 4.1603 -0.0611 2.7834 C 0 0 2.9621 -2.1488 2.3284 C 0 0 2.1519 0.3938 -0.3904 C 0 0 2.7018 -1.0747 4.5396 C 0 0 1.9463 -0.4327 -1.6646 C 0 0 2.3750 -2.2162 5.2948 C 0 0 2.3108 0.1603 5.0897 C 0 0 1.6755 -2.1495 6.5026 C 0 0 1.6089 0.2473 6.2993 C 0 0 -0.0789 0.3499 -2.6418 C 0 0 1.2887 -0.9111 6.9993 C 0 0 -0.8942 1.1456 -3.6290 C 0 0 -2.2979 1.1738 -3.4768 C 0 0 -2.0717 -0.3754 -1.5927 C 0 0 -0.3352 1.8215 -4.6466 C 0 0 -4.3999 1.3497 -3.4211 C 0 0 -5.7543 1.8022 -3.7841 C 0 0 -6.9407 1.4118 -3.1921 C 0 0 -7.9763 2.1042 -3.8653 C 0 0 -7.3605 2.8731 -4.8228 C 0 0 -3.7771 -1.0551 -0.5865 H 0 0 -2.2803 -1.6855 0.0120 H 0 0 1.2050 2.4970 -5.8334 H 0 0 1.6931 1.4840 -4.4866 H 0 0 1.2183 -1.0569 1.6547 H 0 0 1.9141 -2.1733 0.4718 H 0 0 3.9797 1.4179 1.2443 H 0 0 2.4733 1.1305 2.1264 H 0 0 5.0845 -0.4636 2.3477 H 0 0 4.4817 0.6512 3.5515 H 0 0 2.3474 -2.9583 2.7336 H 0 0 3.8517 -2.6188 1.8902 H 0 0 2.6884 1.3067 -0.6834 H 0 0 1.1869 0.7250 0.0154 H 0 0 1.4455 -1.3872 -1.4742 H 0 0 2.9217 -0.6864 -2.0965 H 0 0 2.5228 1.0942 4.5740 H 0 0 1.4562 -3.0701 7.0362 H 0 0 1.3226 1.2288 6.6685 H 0 0 -0.9594 2.3817 -5.3381 H 0 0 -7.0543 0.7132 -2.3744 H 0 0 -9.0384 2.0488 -3.6748 H 0 0 -7.7202 3.5633 -5.5720 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 78 > 2.9712 > 87.14507 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.5891 -0.7876 8.7858 I 0 0 3.1159 -3.3327 4.8118 F 0 0 -6.2618 2.3636 -4.5127 O 0 0 3.0097 -0.2281 0.5479 N 0 0 3.5672 -1.0568 3.2314 N 0 0 1.1534 0.3709 -2.6860 N 0 0 -2.8531 0.2756 -2.2970 N 0 0 -0.7574 -0.4504 -1.6337 N 0 0 -3.4614 1.6090 -3.9166 N 0 0 -4.1917 0.3227 -2.1752 N 0 0 -2.6659 -1.2134 -0.4800 N 0 0 0.7379 1.9516 -5.0217 N 0 0 3.4149 0.7449 1.5836 C 0 0 2.3017 -1.3680 1.1638 C 0 0 3.1578 -2.0526 2.2389 C 0 0 4.2800 0.0858 2.6608 C 0 0 2.1763 0.4476 -0.4628 C 0 0 2.9152 -0.9865 4.4563 C 0 0 1.9622 -0.3905 -1.7284 C 0 0 2.6673 -2.1371 5.2275 C 0 0 2.4785 0.2312 5.0094 C 0 0 2.0050 -2.0954 6.4577 C 0 0 1.8131 0.2936 6.2409 C 0 0 -0.1354 0.3099 -2.6097 C 0 0 1.5755 -0.8732 6.9601 C 0 0 -1.0265 1.0719 -3.5569 C 0 0 -2.4216 1.0467 -3.3377 C 0 0 -2.0458 -0.4777 -1.4566 C 0 0 -0.5406 1.7717 -4.5954 C 0 0 -4.5239 1.1462 -3.1779 C 0 0 -5.9116 1.5405 -3.4797 C 0 0 -7.0464 1.1569 -2.7901 C 0 0 -8.1432 1.7756 -3.4381 C 0 0 -7.6121 2.4978 -4.4792 C 0 0 -3.6743 -1.2161 -0.3658 H 0 0 -2.1277 -1.7809 0.1660 H 0 0 0.9186 2.5201 -5.8390 H 0 0 1.5054 1.5182 -4.5243 H 0 0 4.0000 1.5504 1.1242 H 0 0 2.5297 1.2039 2.0422 H 0 0 2.0652 -2.1251 0.4094 H 0 0 1.3538 -1.0354 1.6091 H 0 0 4.0539 -2.4891 1.7800 H 0 0 2.5876 -2.8843 2.6629 H 0 0 5.2115 -0.2767 2.2062 H 0 0 4.5880 0.8140 3.4194 H 0 0 2.6709 1.3781 -0.7743 H 0 0 1.2131 0.7456 -0.0293 H 0 0 1.5158 -1.3685 -1.5220 H 0 0 2.9317 -0.5970 -2.1976 H 0 0 2.6258 1.1690 4.4796 H 0 0 1.8479 -3.0213 7.0040 H 0 0 1.4899 1.2631 6.6122 H 0 0 -1.2157 2.3098 -5.2560 H 0 0 -7.0874 0.5103 -1.9245 H 0 0 -9.1894 1.7035 -3.1768 H 0 0 -8.0389 3.1274 -5.2464 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 79 > 2.99451 > 87.16838 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.0011 0.3111 3.0349 I 0 0 0.9801 1.6878 1.7056 F 0 0 -5.1954 2.4126 -0.6425 O 0 0 3.8813 -1.0031 0.2774 N 0 0 2.2066 -0.7718 2.5670 N 0 0 2.1952 0.0794 -2.0725 N 0 0 -1.7624 -0.4546 -1.5663 N 0 0 0.3365 -1.3264 -2.0089 N 0 0 -2.4232 1.6070 -1.2806 N 0 0 -3.0823 -0.5795 -1.3395 N 0 0 -1.5095 -2.7807 -1.8373 N 0 0 1.6759 2.8830 -1.9808 N 0 0 3.4860 0.3146 0.7954 C 0 0 2.9429 -2.0729 0.6448 C 0 0 2.6726 -2.1029 2.1552 C 0 0 3.2049 0.2653 2.3022 C 0 0 4.2190 -0.9829 -1.1557 C 0 0 0.8412 -0.5076 2.6502 C 0 0 3.0774 -1.0773 -2.1850 C 0 0 0.2453 0.7018 2.2418 C 0 0 -0.0437 -1.4629 3.1925 C 0 0 -1.1300 0.9422 2.3388 C 0 0 -1.4233 -1.2409 3.2962 C 0 0 0.9180 -0.0718 -1.9670 C 0 0 -1.9622 -0.0358 2.8654 C 0 0 -0.0055 1.1042 -1.7697 C 0 0 -1.3752 0.8533 -1.5356 C 0 0 -0.9321 -1.5382 -1.8125 C 0 0 0.4295 2.3752 -1.7893 C 0 0 -3.4467 0.6982 -1.1699 C 0 0 -4.8286 1.1180 -0.8801 C 0 0 -5.9389 0.2995 -0.7951 C 0 0 -7.0371 1.1382 -0.4844 C 0 0 -6.5314 2.4134 -0.4035 C 0 0 -0.9535 -3.6084 -2.0213 H 0 0 -2.5026 -2.9174 -1.6795 H 0 0 2.4589 2.2618 -2.1377 H 0 0 1.8197 3.8847 -1.9496 H 0 0 2.5974 0.6856 0.2813 H 0 0 4.2908 1.0384 0.6210 H 0 0 3.3543 -3.0441 0.3459 H 0 0 1.9840 -1.9459 0.1320 H 0 0 3.5979 -2.3432 2.6952 H 0 0 1.9722 -2.9109 2.3830 H 0 0 2.9161 1.2444 2.6974 H 0 0 4.1322 0.0055 2.8315 H 0 0 4.8279 -0.0954 -1.3727 H 0 0 4.8874 -1.8344 -1.3376 H 0 0 3.5206 -1.0669 -3.1880 H 0 0 2.5722 -2.0438 -2.0906 H 0 0 0.3302 -2.4078 3.5816 H 0 0 -1.5215 1.8968 1.9969 H 0 0 -2.0477 -2.0193 3.7274 H 0 0 -0.2680 3.1942 -1.6334 H 0 0 -5.9622 -0.7726 -0.9343 H 0 0 -8.0677 0.8482 -0.3370 H 0 0 -6.9683 3.3789 -0.1939 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 80 > 3.00809 > 87.18196 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.3777 -2.1476 8.7830 I 0 0 1.7119 -3.4668 3.7778 F 0 0 -6.5755 2.6317 -2.8372 O 0 0 2.8546 -0.9065 0.5133 N 0 0 3.3644 -1.1864 3.3114 N 0 0 1.2260 0.1773 -2.7131 N 0 0 -2.4828 1.6790 -2.2544 N 0 0 -0.3460 1.3285 -1.4342 N 0 0 -3.3791 1.1718 -4.1804 N 0 0 -3.7482 2.1188 -2.1340 N 0 0 -1.9394 2.4178 -0.0834 N 0 0 0.4761 -0.4578 -5.3856 N 0 0 2.4790 0.1510 1.4732 C 0 0 2.8371 -2.2298 1.1709 C 0 0 3.7583 -2.2519 2.3936 C 0 0 3.3882 0.1483 2.7108 C 0 0 1.9531 -0.9218 -0.6523 C 0 0 2.6931 -1.4150 4.5031 C 0 0 2.1598 0.2755 -1.5874 C 0 0 1.8998 -2.5517 4.7412 C 0 0 2.7867 -0.4984 5.5695 C 0 0 1.2363 -2.7696 5.9531 C 0 0 2.1301 -0.7001 6.7904 C 0 0 0.0462 0.6927 -2.5997 C 0 0 1.3550 -1.8387 6.9772 C 0 0 -0.9672 0.6145 -3.7128 C 0 0 -2.2674 1.1140 -3.4781 C 0 0 -1.5426 1.8003 -1.2410 C 0 0 -0.6780 0.0829 -4.9122 C 0 0 -4.2607 1.7882 -3.3260 C 0 0 -5.6627 2.0650 -3.6820 C 0 0 -6.2607 1.7984 -4.8983 C 0 0 -7.6066 2.2250 -4.7893 C 0 0 -7.7477 2.7198 -3.5156 C 0 0 -1.2962 2.5306 0.6928 H 0 0 -2.8794 2.7798 0.0390 H 0 0 1.2948 -0.5063 -4.7927 H 0 0 0.5148 -0.8071 -6.3347 H 0 0 1.4345 0.0261 1.7892 H 0 0 2.5660 1.1385 1.0094 H 0 0 3.1860 -2.9959 0.4678 H 0 0 1.8140 -2.4948 1.4673 H 0 0 4.7926 -2.0703 2.0715 H 0 0 3.7714 -3.2407 2.8643 H 0 0 3.0580 0.9412 3.3898 H 0 0 4.4174 0.3927 2.4184 H 0 0 2.1427 -1.8268 -1.2462 H 0 0 0.9058 -0.9859 -0.3294 H 0 0 3.1789 0.2502 -1.9917 H 0 0 2.0662 1.2384 -1.0755 H 0 0 3.4048 0.3930 5.4777 H 0 0 0.6311 -3.6650 6.0664 H 0 0 2.2447 0.0419 7.5763 H 0 0 -1.4372 0.0416 -5.6890 H 0 0 -5.7901 1.3509 -5.7631 H 0 0 -8.3768 2.1745 -5.5450 H 0 0 -8.5739 3.1481 -2.9674 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 81 > 3.02099 > 87.19486 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.0524 -1.2088 9.2566 I 0 0 0.5890 -2.1456 4.0109 F 0 0 -5.9272 2.7076 -4.9321 O 0 0 2.8476 -0.5161 0.6643 N 0 0 3.2488 -1.3865 3.3520 N 0 0 1.2102 0.2476 -2.6464 N 0 0 -2.8150 0.3356 -2.5740 N 0 0 -0.8135 -0.5136 -1.7773 N 0 0 -3.2286 1.7699 -4.1680 N 0 0 -4.1559 0.4427 -2.5559 N 0 0 -2.8411 -1.2377 -0.8200 N 0 0 1.0547 1.9725 -4.9142 N 0 0 3.2909 0.4189 1.7184 C 0 0 2.0283 -1.5972 1.2486 C 0 0 2.7997 -2.3402 2.3430 C 0 0 4.0708 -0.2959 2.8299 C 0 0 2.1075 0.2237 -0.3728 C 0 0 2.7467 -1.3492 4.6415 C 0 0 1.9075 -0.5837 -1.6604 C 0 0 1.4399 -1.7501 4.9707 C 0 0 3.5434 -0.9031 5.7144 C 0 0 0.9474 -1.7141 6.2786 C 0 0 3.0680 -0.8617 7.0308 C 0 0 -0.0816 0.2523 -2.6685 C 0 0 1.7679 -1.2688 7.3079 C 0 0 -0.8581 1.0993 -3.6443 C 0 0 -2.2661 1.1306 -3.5381 C 0 0 -2.1123 -0.4895 -1.7072 C 0 0 -0.2604 1.8278 -4.6018 C 0 0 -4.3668 1.3298 -3.5372 C 0 0 -5.7038 1.8150 -3.9213 C 0 0 -6.9076 1.4644 -3.3404 C 0 0 -7.9151 2.1794 -4.0324 C 0 0 -7.2664 2.9202 -4.9905 C 0 0 -3.8547 -1.2001 -0.7896 H 0 0 -2.3820 -1.8598 -0.1633 H 0 0 1.3247 2.5749 -5.6815 H 0 0 1.7608 1.4834 -4.3792 H 0 0 3.9462 1.1832 1.2834 H 0 0 2.4264 0.9367 2.1559 H 0 0 1.7587 -2.3314 0.4829 H 0 0 1.0953 -1.1909 1.6604 H 0 0 3.6820 -2.8223 1.9010 H 0 0 2.2001 -3.1562 2.7599 H 0 0 5.0062 -0.7071 2.4305 H 0 0 4.3453 0.4430 3.5903 H 0 0 2.6725 1.1254 -0.6464 H 0 0 1.1435 0.5761 0.0167 H 0 0 1.3841 -1.5302 -1.4908 H 0 0 2.8848 -0.8521 -2.0791 H 0 0 4.5752 -0.5998 5.5447 H 0 0 -0.0756 -2.0303 6.4642 H 0 0 3.7330 -0.5146 7.8173 H 0 0 -0.8573 2.4288 -5.2831 H 0 0 -7.0509 0.7791 -2.5161 H 0 0 -8.9801 2.1568 -3.8534 H 0 0 -7.5971 3.6120 -5.7513 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 82 > 3.07797 > 87.25184 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.3304 -1.2318 8.8897 I 0 0 2.4544 1.1305 4.5900 F 0 0 -6.8838 1.0588 -2.9882 O 0 0 2.9352 -0.4363 0.6138 N 0 0 3.2922 -1.2854 3.3217 N 0 0 1.2494 0.2508 -2.6969 N 0 0 -2.7694 0.1805 -2.4519 N 0 0 -0.7039 -0.5868 -1.7422 N 0 0 -3.3095 1.5733 -4.0452 N 0 0 -4.1107 0.2386 -2.3725 N 0 0 -2.6549 -1.3681 -0.6784 N 0 0 0.9218 1.8831 -5.0228 N 0 0 2.1534 -1.5539 1.1806 C 0 0 3.3177 0.5170 1.6774 C 0 0 4.0908 -0.1800 2.7997 C 0 0 2.9118 -2.2699 2.3077 C 0 0 2.1790 0.2754 -0.4325 C 0 0 2.6426 -1.2483 4.5461 C 0 0 2.0118 -0.5377 -1.7218 C 0 0 2.2496 -0.0567 5.1808 C 0 0 2.3451 -2.4393 5.2390 C 0 0 1.5929 -0.0404 6.4159 C 0 0 1.6894 -2.4425 6.4766 C 0 0 -0.0419 0.1962 -2.6723 C 0 0 1.3128 -1.2390 7.0605 C 0 0 -0.8942 0.9898 -3.6299 C 0 0 -2.2956 0.9776 -3.4536 C 0 0 -1.9974 -0.6068 -1.6095 C 0 0 -0.3701 1.7075 -4.6374 C 0 0 -4.3997 1.1013 -3.3548 C 0 0 -5.7815 1.5097 -3.6590 C 0 0 -6.1702 2.3961 -4.6450 C 0 0 -7.5812 2.4898 -4.5713 C 0 0 -7.9658 1.6581 -3.5472 C 0 0 -3.6660 -1.3611 -0.5941 H 0 0 -2.1422 -1.9666 -0.0394 H 0 0 1.1311 2.4658 -5.8238 H 0 0 1.6702 1.4293 -4.5146 H 0 0 1.1903 -1.1910 1.5645 H 0 0 1.9388 -2.3008 0.4093 H 0 0 3.9608 1.2991 1.2563 H 0 0 2.4255 1.0083 2.0865 H 0 0 5.0271 -0.5867 2.3944 H 0 0 4.3950 0.5318 3.5744 H 0 0 2.2807 -3.0764 2.6953 H 0 0 3.8174 -2.7429 1.9074 H 0 0 2.7148 1.1956 -0.7031 H 0 0 1.2021 0.5962 -0.0480 H 0 0 1.5482 -1.5148 -1.5529 H 0 0 2.9981 -0.7453 -2.1537 H 0 0 2.6454 -3.4028 4.8312 H 0 0 1.3049 0.9155 6.8453 H 0 0 1.4898 -3.3947 6.9614 H 0 0 -1.0205 2.2676 -5.3043 H 0 0 -5.5209 2.9165 -5.3355 H 0 0 -8.2348 3.0896 -5.1877 H 0 0 -8.9204 1.3965 -3.1150 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 83 > 3.07951 > 87.25338 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.0218 -1.9025 8.6739 I 0 0 0.0115 0.3679 4.8727 F 0 0 -6.2326 2.7237 -2.1557 O 0 0 1.9172 -0.8307 0.1056 N 0 0 0.9508 -1.2202 2.7596 N 0 0 1.4732 0.0361 -2.7443 N 0 0 -2.1058 1.7377 -2.0316 N 0 0 0.1563 1.5580 -1.5714 N 0 0 -3.3502 0.7222 -3.5116 N 0 0 -3.3283 2.2579 -1.8198 N 0 0 -1.1621 3.0618 -0.3261 N 0 0 0.1977 -1.4217 -4.8335 N 0 0 1.9866 0.2506 1.1067 C 0 0 2.0328 -2.1432 0.7682 C 0 0 0.9185 -2.3244 1.8021 C 0 0 0.8736 0.1105 2.1550 C 0 0 2.9546 -0.6840 -0.9294 C 0 0 1.4105 -1.3781 4.0588 C 0 0 2.6379 0.4195 -1.9463 C 0 0 0.9534 -0.5601 5.1081 C 0 0 2.3453 -2.3694 4.4092 C 0 0 1.4040 -0.6972 6.4236 C 0 0 2.8098 -2.5214 5.7221 C 0 0 0.3258 0.5912 -2.5456 C 0 0 2.3378 -1.6812 6.7252 C 0 0 -0.8903 0.2074 -3.3502 C 0 0 -2.1246 0.8205 -3.0422 C 0 0 -0.9881 2.1141 -1.3005 C 0 0 -0.8426 -0.6965 -4.3433 C 0 0 -4.0563 1.6137 -2.7410 C 0 0 -5.5005 1.8489 -2.9085 C 0 0 -6.3220 1.2342 -3.8338 C 0 0 -7.6210 1.7614 -3.6349 C 0 0 -7.5127 2.6623 -2.6032 C 0 0 -2.0674 3.4793 -0.1368 H 0 0 -0.3818 3.3740 0.2418 H 0 0 0.0432 -2.0671 -5.5978 H 0 0 1.1218 -1.3190 -4.4338 H 0 0 2.9640 0.2450 1.6079 H 0 0 1.8727 1.2299 0.6316 H 0 0 1.9386 -2.9446 0.0256 H 0 0 3.0154 -2.2485 1.2460 H 0 0 -0.0543 -2.3132 1.2925 H 0 0 0.9879 -3.3067 2.2827 H 0 0 0.9780 0.9236 2.8807 H 0 0 -0.1075 0.2321 1.6787 H 0 0 3.0455 -1.6233 -1.4913 H 0 0 3.9347 -0.4972 -0.4723 H 0 0 3.4881 0.5061 -2.6336 H 0 0 2.5495 1.4031 -1.4741 H 0 0 2.7570 -3.0372 3.6556 H 0 0 1.0071 -0.0359 7.1887 H 0 0 3.5398 -3.2989 5.9322 H 0 0 -1.7435 -0.9463 -4.8978 H 0 0 -6.0271 0.4949 -4.5658 H 0 0 -8.5223 1.5141 -4.1768 H 0 0 -8.2161 3.3068 -2.0967 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 84 > 3.09573 > 87.2696 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.4255 -3.2017 9.1638 I 0 0 4.1010 0.5793 5.7618 F 0 0 -6.4443 1.1032 -5.7098 O 0 0 2.6112 -0.5457 0.8260 N 0 0 3.7108 -0.9301 3.4283 N 0 0 0.5637 0.3623 -2.1762 N 0 0 -3.3237 1.3822 -2.3826 N 0 0 -1.3547 1.2230 -1.1703 N 0 0 -3.8074 0.7532 -4.4176 N 0 0 -4.6115 1.7461 -2.5236 N 0 0 -3.2607 2.1792 -0.1660 N 0 0 0.2490 -0.7872 -4.7607 N 0 0 2.1676 0.2809 1.9627 C 0 0 3.0103 -1.8868 1.2943 C 0 0 4.1381 -1.7826 2.3218 C 0 0 3.2622 0.4057 3.0353 C 0 0 1.5799 -0.6642 -0.2175 C 0 0 3.4287 -1.4355 4.6873 C 0 0 1.3397 0.6488 -0.9700 C 0 0 3.6027 -0.6647 5.8508 C 0 0 2.9657 -2.7501 4.8789 C 0 0 3.3214 -1.1541 7.1290 C 0 0 2.6766 -3.2578 6.1518 C 0 0 -0.6929 0.6453 -2.2389 C 0 0 2.8539 -2.4548 7.2736 C 0 0 -1.5031 0.3643 -3.4794 C 0 0 -2.8487 0.7901 -3.5168 C 0 0 -2.6026 1.5909 -1.2145 C 0 0 -0.9922 -0.2755 -4.5449 C 0 0 -4.8668 1.3485 -3.7773 C 0 0 -6.1719 1.5257 -4.4384 C 0 0 -7.2943 2.1281 -3.9022 C 0 0 -8.3006 2.0687 -4.8966 C 0 0 -7.7333 1.4351 -5.9753 C 0 0 -4.2346 2.4571 -0.2298 H 0 0 -2.7864 2.3575 0.7126 H 0 0 0.4549 -1.2517 -5.6363 H 0 0 0.9610 -0.7120 -4.0455 H 0 0 1.9219 1.2945 1.6288 H 0 0 1.2619 -0.1463 2.4138 H 0 0 3.3743 -2.4841 0.4497 H 0 0 2.1512 -2.4155 1.7275 H 0 0 5.0199 -1.3275 1.8512 H 0 0 4.4592 -2.7777 2.6489 H 0 0 4.1162 0.9664 2.6352 H 0 0 2.8591 0.9885 3.8701 H 0 0 0.6350 -1.0393 0.1972 H 0 0 1.9087 -1.4077 -0.9563 H 0 0 2.2989 1.0735 -1.2896 H 0 0 0.8716 1.4009 -0.3273 H 0 0 2.7927 -3.4072 4.0291 H 0 0 3.4826 -0.5088 7.9880 H 0 0 2.3120 -4.2782 6.2379 H 0 0 -1.6100 -0.4577 -5.4205 H 0 0 -7.3845 2.5606 -2.9152 H 0 0 -9.3129 2.4412 -4.8332 H 0 0 -8.0949 1.1595 -6.9553 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 85 > 3.15796 > 87.33183 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.1990 0.5081 9.5462 I 0 0 0.8008 0.8819 4.7715 F 0 0 -6.6068 0.2638 -4.8087 O 0 0 2.4490 -1.2982 0.5885 N 0 0 2.5620 -0.8163 3.4115 N 0 0 1.0035 0.3469 -1.8053 N 0 0 -2.6059 -0.2467 -3.4871 N 0 0 -0.4812 -1.0138 -2.9754 N 0 0 -3.5732 1.6694 -3.0839 N 0 0 -3.8323 -0.3994 -4.0185 N 0 0 -1.9749 -2.4230 -4.1313 N 0 0 0.1097 2.9748 -1.1670 N 0 0 1.8519 -0.0879 1.1734 C 0 0 2.3792 -2.4062 1.5583 C 0 0 3.0971 -2.0632 2.8654 C 0 0 2.5465 0.3129 2.4785 C 0 0 1.7883 -1.7052 -0.6675 C 0 0 2.7163 -0.5309 4.7689 C 0 0 1.9917 -0.7313 -1.8356 C 0 0 1.8370 0.3431 5.4340 C 0 0 3.7342 -1.1073 5.5503 C 0 0 1.9643 0.6489 6.7907 C 0 0 3.8776 -0.8108 6.9117 C 0 0 -0.1518 0.1792 -2.3560 C 0 0 2.9919 0.0693 7.5263 C 0 0 -1.2013 1.2611 -2.3426 C 0 0 -2.4560 0.9909 -2.9312 C 0 0 -1.6406 -1.2433 -3.5194 C 0 0 -0.9875 2.4666 -1.7886 C 0 0 -4.3895 0.7885 -3.7509 C 0 0 -5.7703 1.1161 -4.1439 C 0 0 -6.4210 2.3111 -3.9052 C 0 0 -7.7198 2.1813 -4.4536 C 0 0 -7.7825 0.9179 -4.9897 C 0 0 -2.8873 -2.5723 -4.5496 H 0 0 -1.3113 -3.1882 -4.1857 H 0 0 0.0878 3.9188 -0.8023 H 0 0 0.9451 2.4120 -1.0705 H 0 0 1.9571 0.7597 0.4899 H 0 0 0.7797 -0.2374 1.3584 H 0 0 2.8532 -3.3018 1.1382 H 0 0 1.3321 -2.6604 1.7729 H 0 0 4.1760 -1.9661 2.6887 H 0 0 2.9392 -2.8961 3.5620 H 0 0 3.5795 0.6230 2.2723 H 0 0 2.0289 1.1895 2.8815 H 0 0 0.7214 -1.9027 -0.5013 H 0 0 2.2389 -2.6547 -0.9853 H 0 0 1.9572 -1.2768 -2.7869 H 0 0 2.9948 -0.2900 -1.7944 H 0 0 4.4562 -1.7906 5.1085 H 0 0 1.2502 1.3279 7.2480 H 0 0 4.6874 -1.2776 7.4664 H 0 0 -1.7722 3.2188 -1.7976 H 0 0 -6.0142 3.1750 -3.3976 H 0 0 -8.5104 2.9175 -4.4557 H 0 0 -8.5515 0.3624 -5.5065 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 86 > 3.18975 > 87.36362 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.9646 -2.8835 9.4941 I 0 0 2.5207 0.8374 5.6678 F 0 0 -6.0419 3.0373 -5.0293 O 0 0 2.5002 -0.1650 0.7538 N 0 0 2.4650 -0.9465 3.5097 N 0 0 0.4297 -0.7126 -1.7116 N 0 0 -2.3775 1.5856 -3.4599 N 0 0 -0.1808 1.2497 -2.8078 N 0 0 -4.1507 0.3326 -3.2218 N 0 0 -3.3503 2.3089 -4.0433 N 0 0 -0.7659 3.2382 -3.9289 N 0 0 -1.6568 -2.5787 -1.1614 N 0 0 1.4311 -1.0271 1.2789 C 0 0 2.9600 0.7524 1.8114 C 0 0 3.4863 -0.0132 3.0264 C 0 0 1.9039 -1.8359 2.4921 C 0 0 2.0732 0.6127 -0.4253 C 0 0 2.5737 -1.3900 4.8299 C 0 0 1.8138 -0.2387 -1.6752 C 0 0 2.6254 -0.4808 5.9020 C 0 0 2.6192 -2.7555 5.1664 C 0 0 2.7377 -0.8922 7.2320 C 0 0 2.7328 -3.1856 6.4944 C 0 0 -0.4843 0.0146 -2.2619 C 0 0 2.7950 -2.2503 7.5229 C 0 0 -1.9221 -0.4346 -2.3332 C 0 0 -2.8608 0.4068 -2.9701 C 0 0 -1.0604 2.0158 -3.3840 C 0 0 -2.3405 -1.6014 -1.8144 C 0 0 -4.4128 1.5107 -3.8784 C 0 0 -5.7529 1.8763 -4.3681 C 0 0 -6.9012 1.1193 -4.2381 C 0 0 -7.9430 1.8564 -4.8513 C 0 0 -7.3684 3.0145 -5.3162 C 0 0 -1.4745 3.8153 -4.3701 H 0 0 0.1791 3.6055 -3.9053 H 0 0 -2.1468 -3.4026 -0.8359 H 0 0 -0.6612 -2.4855 -1.0065 H 0 0 1.1134 -1.7503 0.5220 H 0 0 0.5535 -0.4275 1.5552 H 0 0 3.7742 1.3824 1.4327 H 0 0 2.1454 1.4209 2.1222 H 0 0 4.3899 -0.5749 2.7546 H 0 0 3.7842 0.7189 3.7837 H 0 0 1.0385 -2.3828 2.8867 H 0 0 2.6571 -2.5703 2.1785 H 0 0 1.2065 1.2433 -0.1888 H 0 0 2.8947 1.2920 -0.6884 H 0 0 2.0656 0.3352 -2.5758 H 0 0 2.4837 -1.1069 -1.6955 H 0 0 2.5876 -3.5211 4.3940 H 0 0 2.7696 -0.1405 8.0156 H 0 0 2.7733 -4.2527 6.6973 H 0 0 -3.3868 -1.8870 -1.8867 H 0 0 -6.9848 0.1529 -3.7601 H 0 0 -8.9826 1.5768 -4.9421 H 0 0 -7.7474 3.8774 -5.8442 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 87 > 3.25387 > 87.42774 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.3635 -0.7472 8.8749 I 0 0 2.5717 1.2475 4.4345 F 0 0 -6.0779 2.3900 -4.6748 O 0 0 2.9359 -0.5379 0.5478 N 0 0 3.2482 -1.2777 3.2924 N 0 0 1.2333 0.0956 -2.7619 N 0 0 -2.7785 0.1754 -2.4159 N 0 0 -0.7225 -0.6336 -1.7261 N 0 0 -3.3135 1.5258 -4.0467 N 0 0 -4.1148 0.2797 -2.3074 N 0 0 -2.6721 -1.3142 -0.5932 N 0 0 0.9145 1.7268 -5.0779 N 0 0 3.3861 0.4378 1.5633 C 0 0 2.0836 -1.5720 1.1700 C 0 0 2.7978 -2.2825 2.3288 C 0 0 4.1163 -0.2545 2.7166 C 0 0 2.2198 0.1722 -0.5270 C 0 0 2.6105 -1.1374 4.5156 C 0 0 1.9914 -0.6849 -1.7779 C 0 0 2.2999 0.1082 5.0894 C 0 0 2.2427 -2.2699 5.2699 C 0 0 1.6616 0.2307 6.3276 C 0 0 1.6032 -2.1669 6.5116 C 0 0 -0.0580 0.0945 -2.6984 C 0 0 1.3142 -0.9126 7.0363 C 0 0 -0.9058 0.8946 -3.6542 C 0 0 -2.3038 0.9240 -3.4540 C 0 0 -2.0124 -0.6073 -1.5644 C 0 0 -0.3772 1.5872 -4.6770 C 0 0 -4.4014 1.1137 -3.3155 C 0 0 -5.7679 1.5684 -3.6274 C 0 0 -6.9196 1.2526 -2.9316 C 0 0 -7.9844 1.9162 -3.5876 C 0 0 -7.4197 2.5923 -4.6419 C 0 0 -3.6804 -1.2721 -0.4882 H 0 0 -2.1640 -1.9044 0.0566 H 0 0 1.1305 2.2956 -5.8867 H 0 0 1.6571 1.2647 -4.5685 H 0 0 4.0777 1.1543 1.1041 H 0 0 2.5305 1.0067 1.9496 H 0 0 1.8148 -2.3389 0.4368 H 0 0 1.1496 -1.1261 1.5378 H 0 0 3.6681 -2.8332 1.9499 H 0 0 2.1172 -3.0256 2.7571 H 0 0 5.0220 -0.7416 2.3309 H 0 0 4.4696 0.4718 3.4561 H 0 0 2.8108 1.0432 -0.8425 H 0 0 1.2686 0.5732 -0.1527 H 0 0 1.4969 -1.6373 -1.5619 H 0 0 2.9589 -0.9451 -2.2235 H 0 0 2.4748 -3.2708 4.9097 H 0 0 1.4415 1.2240 6.7093 H 0 0 1.3478 -3.0775 7.0471 H 0 0 -1.0215 2.1570 -5.3415 H 0 0 -6.9913 0.6234 -2.0550 H 0 0 -9.0318 1.9020 -3.3234 H 0 0 -7.8159 3.2290 -5.4192 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 88 > 3.42317 > 87.59704 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.7548 -1.4729 6.0217 I 0 0 0.3583 -2.7612 0.9507 F 0 0 14.0680 -3.2199 4.0004 O 0 0 4.6202 -1.4700 -1.3856 N 0 0 2.9381 -1.5354 0.9048 N 0 0 7.7446 -1.3544 -0.8503 N 0 0 10.8263 -2.8239 1.2859 N 0 0 9.1599 -3.1196 -0.2962 N 0 0 11.4071 -1.0646 2.4427 N 0 0 11.8541 -3.2677 2.0327 N 0 0 10.5587 -4.9311 0.2661 N 0 0 8.2485 1.1447 0.4243 N 0 0 4.8235 -0.5122 -0.2971 C 0 0 4.1387 -2.7511 -0.8632 C 0 0 2.8099 -2.5728 -0.1205 C 0 0 3.5107 -0.2624 0.4510 C 0 0 5.7725 -1.6013 -2.2881 C 0 0 2.0975 -1.5233 2.0171 C 0 0 7.0493 -2.2683 -1.7539 C 0 0 0.8388 -2.1497 2.0447 C 0 0 2.4975 -0.8838 3.2076 C 0 0 0.0191 -2.1402 3.1772 C 0 0 1.6898 -0.8652 4.3511 C 0 0 8.7437 -1.8055 -0.1669 C 0 0 0.4501 -1.4947 4.3302 C 0 0 9.5022 -0.9345 0.8017 C 0 0 10.5640 -1.5076 1.5347 C 0 0 10.1448 -3.6299 0.3843 C 0 0 9.2030 0.3612 0.9935 C 0 0 12.1786 -2.1665 2.7221 C 0 0 13.2792 -2.1449 3.7007 C 0 0 13.6766 -1.0549 4.4509 C 0 0 14.7638 -1.4871 5.2483 C 0 0 14.9618 -2.8106 4.9367 C 0 0 10.0983 -5.5679 -0.3752 H 0 0 11.3304 -5.3019 0.8109 H 0 0 7.6251 0.7592 -0.2736 H 0 0 8.1685 2.1162 0.6975 H 0 0 5.5712 -0.8763 0.4171 H 0 0 5.1779 0.4457 -0.6953 H 0 0 4.8707 -3.1957 -0.1775 H 0 0 3.9804 -3.4617 -1.6834 H 0 0 2.0170 -2.3013 -0.8289 H 0 0 2.5524 -3.5398 0.3290 H 0 0 2.7901 0.2393 -0.2082 H 0 0 3.7198 0.4286 1.2742 H 0 0 6.0219 -0.6100 -2.6892 H 0 0 5.4369 -2.1818 -3.1575 H 0 0 7.7006 -2.4833 -2.6104 H 0 0 6.8123 -3.2235 -1.2735 H 0 0 3.4732 -0.4063 3.2753 H 0 0 -0.9464 -2.6368 3.1321 H 0 0 2.0542 -0.3605 5.2420 H 0 0 9.7730 0.9536 1.7046 H 0 0 13.2403 -0.0659 4.4303 H 0 0 15.3311 -0.9052 5.9603 H 0 0 15.6605 -3.5614 5.2755 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 89 > 3.47715 > 87.65102 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.5522 0.0144 9.2005 I 0 0 5.6503 -0.1033 4.8362 F 0 0 -6.0718 1.8130 -5.7835 O 0 0 2.6743 -1.1465 0.6028 N 0 0 3.5639 0.1705 2.9799 N 0 0 -0.1872 -1.1115 -0.9100 N 0 0 -2.6721 0.2899 -3.7512 N 0 0 -0.6164 -0.5855 -3.1378 N 0 0 -4.4185 0.8223 -2.5521 N 0 0 -3.5529 0.7363 -4.6651 N 0 0 -1.0471 -0.1192 -5.4074 N 0 0 -2.1900 -0.3893 0.9859 N 0 0 1.8259 -0.1516 1.2831 C 0 0 3.5580 -1.8225 1.5743 C 0 0 4.4296 -0.8242 2.3468 C 0 0 2.6740 0.8661 2.0533 C 0 0 1.8871 -2.1552 -0.1327 C 0 0 3.3324 0.1365 4.3474 C 0 0 1.1220 -1.6006 -1.3423 C 0 0 4.3818 -0.0269 5.2702 C 0 0 2.0445 0.2800 4.8954 C 0 0 4.1739 -0.0658 6.6515 C 0 0 1.8162 0.2425 6.2770 C 0 0 -0.9856 -0.6299 -1.8043 C 0 0 2.8841 0.0671 7.1509 C 0 0 -2.3514 -0.1011 -1.4490 C 0 0 -3.1940 0.3437 -2.4910 C 0 0 -1.4008 -0.1576 -4.0839 C 0 0 -2.7917 -0.0365 -0.1813 C 0 0 -4.6033 1.0475 -3.8948 C 0 0 -5.8556 1.5850 -4.4533 C 0 0 -6.9835 1.9326 -3.7350 C 0 0 -7.9352 2.3962 -4.6753 C 0 0 -7.3321 2.3022 -5.9061 C 0 0 -1.6806 0.2199 -6.1240 H 0 0 -0.1314 -0.4322 -5.7112 H 0 0 -2.6831 -0.2672 1.8614 H 0 0 -1.2546 -0.7754 0.9788 H 0 0 1.2393 0.4129 0.5517 H 0 0 1.1246 -0.6485 1.9653 H 0 0 4.2254 -2.5159 1.0483 H 0 0 2.9625 -2.4132 2.2837 H 0 0 5.1163 -0.3161 1.6583 H 0 0 5.0479 -1.3805 3.0584 H 0 0 3.2889 1.4349 1.3431 H 0 0 2.0382 1.6076 2.5505 H 0 0 1.2076 -2.6929 0.5419 H 0 0 2.5907 -2.8972 -0.5329 H 0 0 0.9854 -2.4192 -2.0604 H 0 0 1.7047 -0.8110 -1.8325 H 0 0 1.1760 0.4018 4.2519 H 0 0 5.0290 -0.1897 7.3102 H 0 0 0.7980 0.3495 6.6425 H 0 0 -3.7838 0.3528 0.0326 H 0 0 -7.1115 1.8623 -2.6636 H 0 0 -8.9359 2.7529 -4.4788 H 0 0 -7.6487 2.5310 -6.9133 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 90 > 3.53705 > 87.71092 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.7502 -1.5388 8.7676 I 0 0 2.5599 -3.4044 4.0929 F 0 0 -6.4373 2.5088 -3.1699 O 0 0 3.4515 -0.5385 0.0816 N 0 0 2.5462 -0.8810 2.7540 N 0 0 1.2342 -0.1343 -2.1539 N 0 0 -2.2891 1.7205 -2.7372 N 0 0 0.0080 1.8231 -2.4545 N 0 0 -3.6398 0.0101 -2.8828 N 0 0 -3.4992 2.2909 -2.8801 N 0 0 -1.2243 3.8212 -2.6634 N 0 0 -0.1696 -2.5912 -2.5024 N 0 0 3.4058 0.6087 0.9924 C 0 0 2.3630 -1.4723 0.3767 C 0 0 2.4779 -1.9988 1.8110 C 0 0 3.5442 0.1507 2.4476 C 0 0 3.5435 -0.1574 -1.3350 C 0 0 2.1660 -1.0509 4.0851 C 0 0 2.4162 0.6959 -1.9359 C 0 0 2.1506 -2.2984 4.7339 C 0 0 1.7458 0.0528 4.8534 C 0 0 1.7516 -2.4481 6.0652 C 0 0 1.3408 -0.0794 6.1872 C 0 0 0.1034 0.4438 -2.3871 C 0 0 1.3467 -1.3329 6.7891 C 0 0 -1.1642 -0.3458 -2.5879 C 0 0 -2.3790 0.3583 -2.7375 C 0 0 -1.1184 2.4557 -2.6119 C 0 0 -1.1800 -1.6889 -2.6204 C 0 0 -4.2935 1.2158 -2.9623 C 0 0 -5.7536 1.3264 -3.1201 C 0 0 -6.6404 0.2734 -3.2366 C 0 0 -7.9308 0.8432 -3.3599 C 0 0 -7.7524 2.2048 -3.3139 C 0 0 -2.1172 4.2873 -2.7877 H 0 0 -0.4033 4.4108 -2.5789 H 0 0 -0.3737 -3.5815 -2.5521 H 0 0 0.7813 -2.2740 -2.3628 H 0 0 4.2267 1.3013 0.7718 H 0 0 2.4657 1.1631 0.8810 H 0 0 2.3989 -2.3289 -0.3068 H 0 0 1.3859 -0.9892 0.2573 H 0 0 3.3718 -2.6274 1.9098 H 0 0 1.5964 -2.6220 2.0058 H 0 0 4.5476 -0.2608 2.6184 H 0 0 3.4508 1.0344 3.0877 H 0 0 3.6686 -1.0677 -1.9360 H 0 0 4.4825 0.3973 -1.4620 H 0 0 2.7598 1.0772 -2.9054 H 0 0 2.2103 1.5620 -1.2984 H 0 0 1.6990 1.0460 4.4102 H 0 0 1.7709 -3.4387 6.5113 H 0 0 1.0213 0.8071 6.7286 H 0 0 -2.1174 -2.2203 -2.7636 H 0 0 -6.3934 -0.7794 -3.2328 H 0 0 -8.8722 0.3246 -3.4685 H 0 0 -8.4243 3.0489 -3.3670 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 91 > 3.62403 > 87.7979 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.8838 0.2206 9.1469 I 0 0 3.7909 -1.9328 5.2067 F 0 0 -6.0208 2.6595 -3.8747 O 0 0 3.2858 -0.7221 0.3657 N 0 0 2.5071 -0.5037 3.0908 N 0 0 1.1359 -0.0075 -1.8912 N 0 0 -2.6587 -0.3592 -3.1928 N 0 0 -0.6202 -1.3264 -2.6667 N 0 0 -3.3142 1.7234 -3.1346 N 0 0 -3.9368 -0.4232 -3.6078 N 0 0 -2.3902 -2.6890 -3.4188 N 0 0 0.6725 2.8022 -1.7634 N 0 0 2.8846 -1.9166 1.1138 C 0 0 2.5321 0.4474 0.8215 C 0 0 2.7876 0.7067 2.3091 C 0 0 3.1473 -1.7305 2.6121 C 0 0 3.2679 -0.9133 -1.0912 C 0 0 2.1762 -0.3528 4.4374 C 0 0 1.9254 -1.2318 -1.7666 C 0 0 2.7930 -1.0759 5.4739 C 0 0 1.1600 0.5426 4.8264 C 0 0 2.4344 -0.9194 6.8163 C 0 0 0.7876 0.7111 6.1656 C 0 0 -0.0785 -0.0999 -2.3217 C 0 0 1.4292 -0.0222 7.1576 C 0 0 -0.9643 1.1107 -2.4681 C 0 0 -2.2919 0.9251 -2.9117 C 0 0 -1.8447 -1.4779 -3.0807 C 0 0 -0.5372 2.3546 -2.1932 C 0 0 -4.2999 0.8652 -3.5577 C 0 0 -5.6437 1.3465 -3.9232 C 0 0 -6.7053 0.5768 -4.3597 C 0 0 -7.7833 1.4661 -4.5883 C 0 0 -7.3153 2.7199 -4.2782 C 0 0 -1.8445 -3.5417 -3.3567 H 0 0 -3.3495 -2.7766 -3.7382 H 0 0 1.4291 2.1488 -1.6072 H 0 0 0.8160 3.7927 -1.6116 H 0 0 3.4543 -2.7891 0.7724 H 0 0 1.8205 -2.1374 0.9626 H 0 0 2.8395 1.3384 0.2617 H 0 0 1.4551 0.3084 0.6672 H 0 0 2.1710 1.5597 2.6110 H 0 0 3.8339 0.9997 2.4665 H 0 0 4.2275 -1.6860 2.8000 H 0 0 2.7445 -2.6102 3.1291 H 0 0 3.7111 -0.0274 -1.5652 H 0 0 3.9601 -1.7340 -1.3212 H 0 0 2.1377 -1.6209 -2.7703 H 0 0 1.3882 -2.0114 -1.2165 H 0 0 0.6124 1.1130 4.0782 H 0 0 2.9552 -1.5023 7.5711 H 0 0 -0.0072 1.4130 6.4042 H 0 0 -1.2090 3.2009 -2.3109 H 0 0 -6.7105 -0.4956 -4.4991 H 0 0 -8.7767 1.2216 -4.9355 H 0 0 -7.7551 3.7064 -4.2915 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 92 > 3.69881 > 87.87268 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.1351 -2.8177 8.3731 I 0 0 -0.1107 -2.3845 3.0407 F 0 0 -6.3081 0.6325 -3.2260 O 0 0 3.5476 -0.6206 0.1772 N 0 0 2.4148 -1.2125 2.7144 N 0 0 1.4789 0.0543 -2.1101 N 0 0 -2.0220 2.0121 -2.4490 N 0 0 0.2690 2.0446 -2.1087 N 0 0 -3.3864 0.3560 -2.8566 N 0 0 -3.2218 2.6130 -2.5425 N 0 0 -0.9401 4.0666 -2.0473 N 0 0 0.0404 -2.3242 -2.7328 N 0 0 3.3957 0.4361 1.1817 C 0 0 2.4699 -1.6066 0.2930 C 0 0 2.4800 -2.2526 1.6816 C 0 0 3.4168 -0.1496 2.5975 C 0 0 3.7429 -0.1080 -1.1867 C 0 0 1.9231 -1.5675 3.9708 C 0 0 2.6726 0.8250 -1.7740 C 0 0 0.6631 -2.1754 4.1182 C 0 0 2.6385 -1.3192 5.1565 C 0 0 0.1440 -2.5377 5.3633 C 0 0 2.1333 -1.6749 6.4132 C 0 0 0.3526 0.6700 -2.2474 C 0 0 0.8873 -2.2868 6.5109 C 0 0 -0.9229 -0.0702 -2.5581 C 0 0 -2.1261 0.6643 -2.6371 C 0 0 -0.8477 2.7070 -2.1943 C 0 0 -0.9558 -1.3989 -2.7544 C 0 0 -4.0254 1.5700 -2.7889 C 0 0 -5.4820 1.6917 -2.9732 C 0 0 -6.2256 2.8553 -2.9206 C 0 0 -7.5728 2.4859 -3.1520 C 0 0 -7.5688 1.1241 -3.3326 C 0 0 -1.8257 4.5568 -2.1194 H 0 0 -0.1162 4.6273 -1.8587 H 0 0 -0.1759 -3.2978 -2.9059 H 0 0 0.9936 -2.0410 -2.5444 H 0 0 4.2133 1.1619 1.0964 H 0 0 2.4536 0.9801 1.0388 H 0 0 2.5970 -2.3976 -0.4556 H 0 0 1.4893 -1.1448 0.1297 H 0 0 3.3979 -2.8392 1.8186 H 0 0 1.6446 -2.9581 1.7345 H 0 0 4.4136 -0.5476 2.8263 H 0 0 3.2062 0.6671 3.2993 H 0 0 3.8987 -0.9567 -1.8657 H 0 0 4.6953 0.4385 -1.1926 H 0 0 3.0725 1.2661 -2.6952 H 0 0 2.4688 1.6493 -1.0829 H 0 0 3.6228 -0.8569 5.1260 H 0 0 -0.8377 -3.0006 5.4113 H 0 0 2.7318 -1.4658 7.2960 H 0 0 -1.8979 -1.8949 -2.9734 H 0 0 -5.8505 3.8529 -2.7373 H 0 0 -8.4373 3.1331 -3.1831 H 0 0 -8.3393 0.3943 -3.5345 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 93 > 3.73484 > 87.90871 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.5461 0.7541 9.4767 I 0 0 4.5028 -1.5545 5.0644 F 0 0 -6.6069 1.9607 -3.7119 O 0 0 2.4348 -1.0805 0.4868 N 0 0 2.4652 -0.5875 3.3122 N 0 0 0.9298 0.4570 -1.9307 N 0 0 -2.6890 -0.3804 -3.4812 N 0 0 -0.5020 -1.0056 -3.0424 N 0 0 -3.7548 1.4833 -3.0797 N 0 0 -3.9258 -0.6217 -3.9514 N 0 0 -1.9518 -2.5297 -4.1037 N 0 0 -0.0587 3.0846 -1.4293 N 0 0 1.7268 0.0741 1.0597 C 0 0 2.4421 -2.1892 1.4589 C 0 0 3.1050 -1.7877 2.7787 C 0 0 2.3580 0.5346 2.3771 C 0 0 1.8296 -1.5442 -0.7782 C 0 0 2.5122 -0.2989 4.6755 C 0 0 1.9739 -0.5672 -1.9532 C 0 0 3.5031 -0.7955 5.5399 C 0 0 1.5228 0.5129 5.2651 C 0 0 3.5233 -0.5007 6.9063 C 0 0 1.5261 0.8160 6.6318 C 0 0 -0.2240 0.2172 -2.4573 C 0 0 2.5306 0.3077 7.4482 C 0 0 -1.3285 1.2430 -2.4477 C 0 0 -2.5908 0.8793 -2.9650 C 0 0 -1.6663 -1.3172 -3.5326 C 0 0 -1.1541 2.4861 -1.9681 C 0 0 -4.5447 0.5361 -3.6848 C 0 0 -5.9602 0.7926 -4.0040 C 0 0 -6.8355 -0.0770 -4.6265 C 0 0 -8.0783 0.5955 -4.7172 C 0 0 -7.8865 1.8296 -4.1451 C 0 0 -2.8708 -2.7457 -4.4758 H 0 0 -1.2457 -3.2550 -4.1662 H 0 0 -0.1110 4.0504 -1.1310 H 0 0 0.8101 2.5729 -1.3427 H 0 0 1.7723 0.9278 0.3772 H 0 0 0.6679 -0.1658 1.2244 H 0 0 2.9976 -3.0419 1.0495 H 0 0 1.4169 -2.5324 1.6552 H 0 0 4.1755 -1.6055 2.6218 H 0 0 2.9987 -2.6308 3.4724 H 0 0 3.3606 0.9410 2.1898 H 0 0 1.7514 1.3578 2.7699 H 0 0 0.7792 -1.8244 -0.6280 H 0 0 2.3584 -2.4576 -1.0816 H 0 0 1.9653 -1.1203 -2.9010 H 0 0 2.9520 -0.0726 -1.9175 H 0 0 0.7049 0.9063 4.6640 H 0 0 4.3222 -0.9070 7.5203 H 0 0 0.7332 1.4425 7.0320 H 0 0 -1.9772 3.1956 -1.9806 H 0 0 -6.6138 -1.0763 -4.9753 H 0 0 -8.9981 0.2242 -5.1449 H 0 0 -8.5269 2.6831 -3.9773 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 94 > 3.77627 > 87.95014 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.4771 -3.4833 8.5263 I 0 0 1.5916 0.8372 5.3673 F 0 0 -6.8292 1.5323 -3.5988 O 0 0 2.9946 -0.5892 0.4860 N 0 0 3.1312 -0.3241 3.3286 N 0 0 0.4269 -0.7349 -1.4758 N 0 0 -2.2618 1.3828 -3.5935 N 0 0 -0.0601 0.8516 -3.1080 N 0 0 -4.1352 0.6514 -2.7421 N 0 0 -3.2004 2.0555 -4.2828 N 0 0 -0.5259 2.4453 -4.7799 N 0 0 -1.7797 -1.8432 -0.0595 N 0 0 1.7900 -0.3024 1.2840 C 0 0 3.9699 -1.3630 1.2809 C 0 0 4.3424 -0.6243 2.5683 C 0 0 2.1286 0.4385 2.5858 C 0 0 2.6927 -1.3123 -0.7646 C 0 0 2.7766 -1.0244 4.4723 C 0 0 1.8437 -0.5158 -1.7654 C 0 0 1.9799 -0.4438 5.4764 C 0 0 3.1994 -2.3457 4.7053 C 0 0 1.6014 -1.1317 6.6321 C 0 0 2.8297 -3.0517 5.8574 C 0 0 -0.4490 -0.0536 -2.1359 C 0 0 2.0279 -2.4412 6.8163 C 0 0 -1.9273 -0.2079 -1.8872 C 0 0 -2.8251 0.5461 -2.6738 C 0 0 -0.9018 1.5472 -3.8154 C 0 0 -2.4167 -1.0281 -0.9421 C 0 0 -4.3267 1.5815 -3.7348 C 0 0 -5.6735 2.0113 -4.1490 C 0 0 -5.9774 2.9383 -5.1280 C 0 0 -7.3897 3.0274 -5.1773 C 0 0 -7.8597 2.1536 -4.2270 C 0 0 -1.2052 2.9743 -5.3170 H 0 0 0.4539 2.6100 -4.9836 H 0 0 -2.3205 -2.3955 0.5940 H 0 0 -0.7691 -1.8939 -0.0530 H 0 0 1.1066 0.3440 0.7247 H 0 0 1.2561 -1.2326 1.5193 H 0 0 4.8868 -1.5136 0.6980 H 0 0 3.5663 -2.3553 1.5214 H 0 0 4.8358 0.3230 2.3130 H 0 0 5.0783 -1.1938 3.1473 H 0 0 2.5337 1.4318 2.3551 H 0 0 1.1998 0.5972 3.1431 H 0 0 2.2271 -2.2839 -0.5532 H 0 0 3.6473 -1.5174 -1.2666 H 0 0 2.0630 -0.8863 -2.7745 H 0 0 2.1122 0.5473 -1.7277 H 0 0 3.8113 -2.8711 3.9754 H 0 0 0.9867 -0.6240 7.3700 H 0 0 3.1772 -4.0745 5.9783 H 0 0 -3.4902 -1.1095 -0.7921 H 0 0 -5.2726 3.4878 -5.7367 H 0 0 -7.9880 3.6521 -5.8246 H 0 0 -8.8479 1.8733 -3.8928 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 95 > 3.79497 > 87.96884 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.1030 -0.1952 4.5675 I 0 0 -1.1203 0.0206 0.1315 F 0 0 11.3947 -3.3261 6.6715 O 0 0 3.9266 -0.2750 0.1251 N 0 0 1.3883 -0.2805 1.4620 N 0 0 6.9166 0.2309 1.2434 N 0 0 9.4824 -2.5602 2.5924 N 0 0 8.2414 -1.6471 0.8622 N 0 0 9.7512 -1.9105 4.6602 N 0 0 10.2985 -3.4966 3.1095 N 0 0 9.5030 -3.6008 0.4789 N 0 0 7.1923 1.4985 3.7807 N 0 0 3.8249 0.0502 1.5559 C 0 0 2.8682 -1.2340 -0.2406 C 0 0 1.4711 -0.6873 0.0613 C 0 0 2.4494 0.6209 1.9159 C 0 0 5.2426 -0.8421 -0.2338 C 0 0 0.1631 -0.2430 2.1252 C 0 0 6.4155 0.1425 -0.1277 C 0 0 -1.0724 -0.1209 1.4654 C 0 0 0.1088 -0.3535 3.5290 C 0 0 -2.2910 -0.1037 2.1501 C 0 0 -1.1026 -0.3393 4.2307 C 0 0 7.7769 -0.6285 1.6757 C 0 0 -2.3005 -0.2142 3.5357 C 0 0 8.3028 -0.5808 3.0873 C 0 0 9.1589 -1.6155 3.5227 C 0 0 9.0478 -2.5817 1.2744 C 0 0 7.9815 0.4035 3.9436 C 0 0 10.4334 -3.0672 4.3711 C 0 0 11.2412 -3.7658 5.3862 C 0 0 11.9481 -4.9407 5.2125 C 0 0 12.5624 -5.2313 6.4549 C 0 0 12.1950 -4.2189 7.3077 C 0 0 9.2203 -3.6692 -0.4928 H 0 0 10.1328 -4.3157 0.8283 H 0 0 6.7373 1.6694 2.8931 H 0 0 7.0662 2.1452 4.5491 H 0 0 4.5593 0.8139 1.8278 H 0 0 4.0247 -0.8392 2.1684 H 0 0 2.9178 -1.4548 -1.3139 H 0 0 3.0115 -2.1827 0.2949 H 0 0 0.7510 -1.4843 -0.1606 H 0 0 1.2503 0.1661 -0.5921 H 0 0 2.4294 0.7908 2.9976 H 0 0 2.3141 1.6009 1.4396 H 0 0 5.4439 -1.7540 0.3427 H 0 0 5.1969 -1.1414 -1.2894 H 0 0 6.1031 1.1421 -0.4528 H 0 0 7.2127 -0.1504 -0.8227 H 0 0 1.0221 -0.4835 4.1069 H 0 0 -3.2118 0.0005 1.5826 H 0 0 -1.0830 -0.4354 5.3132 H 0 0 8.3793 0.3993 4.9553 H 0 0 12.0161 -5.5248 4.3050 H 0 0 13.1935 -6.0743 6.6964 H 0 0 12.4076 -4.0006 8.3440 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 96 > 3.7989 > 87.97277 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.4039 -0.2531 8.2638 I 0 0 4.2185 -0.2993 5.5637 F 0 0 -6.0404 2.4282 -3.9949 O 0 0 3.0482 -0.4189 0.4186 N 0 0 3.1562 -1.2662 3.1563 N 0 0 1.4526 0.2846 -2.9251 N 0 0 -2.5109 0.0462 -2.3385 N 0 0 -0.3786 -0.7445 -1.9124 N 0 0 -3.2311 1.5112 -3.7899 N 0 0 -3.8289 0.1139 -2.0834 N 0 0 -2.1977 -1.6120 -0.6923 N 0 0 0.8416 1.7283 -5.3420 N 0 0 2.1587 -1.4846 0.9295 C 0 0 3.4036 0.5154 1.5076 C 0 0 4.0550 -0.2064 2.6940 C 0 0 2.7920 -2.2238 2.1135 C 0 0 2.4023 0.3324 -0.6725 C 0 0 2.3634 -1.0588 4.2792 C 0 0 2.3062 -0.4548 -1.9861 C 0 0 2.9011 -0.5431 5.4729 C 0 0 0.9894 -1.3616 4.3015 C 0 0 2.1261 -0.3083 6.6117 C 0 0 0.1960 -1.1314 5.4331 C 0 0 0.1718 0.1210 -2.8432 C 0 0 0.7681 -0.6002 6.5842 C 0 0 -0.7910 0.8838 -3.7145 C 0 0 -2.1585 0.8801 -3.3609 C 0 0 -1.6493 -0.7863 -1.6384 C 0 0 -0.3941 1.5718 -4.7971 C 0 0 -4.2287 1.0257 -2.9793 C 0 0 -5.6220 1.4903 -3.0936 C 0 0 -6.6952 1.0721 -2.3294 C 0 0 -7.8250 1.7919 -2.7894 C 0 0 -7.3730 2.6021 -3.8028 C 0 0 -3.1940 -1.6221 -0.4992 H 0 0 -1.6155 -2.2411 -0.1497 H 0 0 0.9556 2.3055 -6.1656 H 0 0 1.6446 1.2800 -4.9197 H 0 0 1.1909 -1.0620 1.2284 H 0 0 1.9628 -2.2270 0.1496 H 0 0 4.1153 1.2624 1.1348 H 0 0 2.5114 1.0550 1.8543 H 0 0 5.0063 -0.6549 2.3810 H 0 0 4.2946 0.5317 3.4657 H 0 0 2.1320 -3.0169 2.4835 H 0 0 3.7038 -2.7332 1.7740 H 0 0 2.9868 1.2365 -0.8917 H 0 0 1.4144 0.6879 -0.3517 H 0 0 1.9484 -1.4809 -1.8541 H 0 0 3.3056 -0.5450 -2.4286 H 0 0 0.4912 -1.7647 3.4228 H 0 0 2.6046 0.0908 7.5018 H 0 0 -0.8633 -1.3718 5.3871 H 0 0 -1.1209 2.1161 -5.3941 H 0 0 -6.6747 0.3387 -1.5349 H 0 0 -8.8408 1.7266 -2.4264 H 0 0 -7.8486 3.3225 -4.4520 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 97 > 3.85856 > 88.03243 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.1927 0.7768 8.6679 I 0 0 3.5280 -1.4923 5.1527 F 0 0 -6.0492 2.3821 -3.1452 O 0 0 3.4035 -0.5827 0.2046 N 0 0 2.4096 -0.2332 2.8455 N 0 0 1.3790 -0.0835 -2.2052 N 0 0 -2.5867 -0.5635 -2.6942 N 0 0 -0.4756 -1.4762 -2.4167 N 0 0 -3.2360 1.5137 -2.8791 N 0 0 -3.9226 -0.6646 -2.8178 N 0 0 -2.3457 -2.9030 -2.5501 N 0 0 0.9403 2.7048 -2.5926 N 0 0 2.9874 -1.7447 0.9957 C 0 0 2.5851 0.5862 0.5359 C 0 0 2.7236 0.9386 2.0194 C 0 0 3.1251 -1.4618 2.4960 C 0 0 3.4882 -0.8601 -1.2371 C 0 0 1.9455 -0.0196 4.1427 C 0 0 2.2008 -1.2682 -1.9708 C 0 0 2.4824 -0.6594 5.2739 C 0 0 0.8683 0.8578 4.3799 C 0 0 1.9924 -0.4396 6.5650 C 0 0 0.3644 1.0885 5.6659 C 0 0 0.1108 -0.2231 -2.4005 C 0 0 0.9315 0.4380 6.7562 C 0 0 -0.7936 0.9636 -2.6117 C 0 0 -2.1821 0.7393 -2.7335 C 0 0 -1.7563 -1.6659 -2.5477 C 0 0 -0.3277 2.2220 -2.6806 C 0 0 -4.2798 0.6220 -2.9245 C 0 0 -5.6756 1.0695 -3.0719 C 0 0 -6.7960 0.2647 -3.1546 C 0 0 -7.9084 1.1315 -3.2831 C 0 0 -7.4003 2.4078 -3.2707 C 0 0 -1.7902 -3.7448 -2.4422 H 0 0 -3.3478 -3.0214 -2.6573 H 0 0 1.7172 2.0709 -2.4561 H 0 0 1.1051 3.7001 -2.6759 H 0 0 3.6099 -2.6137 0.7514 H 0 0 1.9461 -2.0153 0.7805 H 0 0 2.9040 1.4528 -0.0551 H 0 0 1.5263 0.4030 0.3178 H 0 0 2.0694 1.7923 2.2251 H 0 0 3.7490 1.2656 2.2362 H 0 0 4.1844 -1.3656 2.7653 H 0 0 2.7116 -2.3245 3.0325 H 0 0 3.9299 0.0131 -1.7352 H 0 0 4.2217 -1.6655 -1.3740 H 0 0 2.4789 -1.6928 -2.9432 H 0 0 1.6775 -2.0519 -1.4142 H 0 0 0.3768 1.3636 3.5506 H 0 0 2.4562 -0.9582 7.3996 H 0 0 -0.4714 1.7727 5.7867 H 0 0 -1.0142 3.0508 -2.8324 H 0 0 -6.8174 -0.8161 -3.1265 H 0 0 -8.9497 0.8574 -3.3726 H 0 0 -7.8442 3.3903 -3.3385 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 98 > 4.04139 > 88.21526 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 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11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.5268 -0.2156 9.2606 I 0 0 -0.6597 -0.3336 4.0486 F 0 0 -5.6216 2.7741 -3.6261 O 0 0 2.6494 -1.1468 0.3827 N 0 0 2.0286 -0.7208 3.1478 N 0 0 1.6671 0.0341 -2.3790 N 0 0 -2.3007 -0.2974 -2.9825 N 0 0 -0.2394 -1.2858 -2.6135 N 0 0 -2.8566 1.7989 -3.2399 N 0 0 -3.6335 -0.3480 -3.1585 N 0 0 -2.1612 -2.6399 -2.7643 N 0 0 1.3513 2.8301 -2.8390 N 0 0 1.9556 0.0742 0.8210 C 0 0 3.5859 -1.5685 1.4377 C 0 0 2.8515 -1.8671 2.7481 C 0 0 1.1614 -0.1719 2.1060 C 0 0 3.3637 -0.9480 -0.8924 C 0 0 1.6695 -0.6145 4.4936 C 0 0 2.4594 -1.1628 -2.1142 C 0 0 0.3493 -0.4018 4.9310 C 0 0 2.6492 -0.6972 5.5032 C 0 0 0.0137 -0.2882 6.2834 C 0 0 2.3312 -0.5849 6.8621 C 0 0 0.4009 -0.0596 -2.6102 C 0 0 1.0107 -0.3818 7.2474 C 0 0 -0.4494 1.1582 -2.8716 C 0 0 -1.8413 0.9867 -3.0364 C 0 0 -1.5221 -1.4279 -2.7791 C 0 0 0.0682 2.3954 -2.9526 C 0 0 -3.9335 0.9487 -3.3097 C 0 0 -5.3017 1.4482 -3.5324 C 0 0 -6.4453 0.6861 -3.6788 C 0 0 -7.5151 1.5935 -3.8729 C 0 0 -6.9617 2.8499 -3.8290 C 0 0 -3.1650 -2.7213 -2.8882 H 0 0 -1.6441 -3.4989 -2.6098 H 0 0 1.5581 3.8149 -2.9482 H 0 0 2.0982 2.1702 -2.6629 H 0 0 2.6745 0.8890 0.9828 H 0 0 1.2447 0.4165 0.0656 H 0 0 4.1071 -2.4842 1.1329 H 0 0 4.3493 -0.7976 1.6076 H 0 0 2.2052 -2.7458 2.6241 H 0 0 3.6047 -2.1302 3.4985 H 0 0 0.7360 0.7897 2.4188 H 0 0 0.3346 -0.8643 1.9028 H 0 0 4.1553 -1.7042 -0.9766 H 0 0 3.8628 0.0284 -0.9297 H 0 0 1.8738 -2.0788 -1.9778 H 0 0 3.0985 -1.3331 -2.9886 H 0 0 3.6989 -0.8257 5.2438 H 0 0 -1.0266 -0.1335 6.5561 H 0 0 3.1308 -0.6535 7.5952 H 0 0 -0.5807 3.2468 -3.1420 H 0 0 -6.5091 -0.3932 -3.6527 H 0 0 -8.5587 1.3590 -4.0247 H 0 0 -7.3646 3.8478 -3.9209 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 99 > 4.27261 > 88.44648 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.5768 0.6410 9.2078 I 0 0 4.5666 0.7921 4.2480 F 0 0 -7.0917 1.4340 -3.5578 O 0 0 2.9089 -0.7657 0.5609 N 0 0 3.1675 -1.5047 3.3093 N 0 0 0.2983 0.2077 -1.0965 N 0 0 -2.7031 0.1824 -3.7770 N 0 0 -0.4982 -0.2770 -3.2311 N 0 0 -4.3534 0.9348 -2.5596 N 0 0 -3.7262 0.2528 -4.6480 N 0 0 -1.2522 -0.6636 -5.4302 N 0 0 -1.6490 0.9580 0.8498 N 0 0 1.7254 -0.9629 1.4166 C 0 0 4.0713 -0.3401 1.3691 C 0 0 4.3649 -1.3365 2.4923 C 0 0 1.9944 -1.9530 2.5594 C 0 0 2.6755 0.2206 -0.5131 C 0 0 3.0460 -1.0122 4.5984 C 0 0 1.6273 -0.1960 -1.5550 C 0 0 3.7573 0.1054 5.0690 C 0 0 2.1883 -1.6309 5.5296 C 0 0 3.6305 0.5847 6.3767 C 0 0 2.0494 -1.1663 6.8436 C 0 0 -0.6877 0.1532 -1.9288 C 0 0 2.7736 -0.0565 7.2625 C 0 0 -2.0838 0.5629 -1.5352 C 0 0 -3.0829 0.5928 -2.5318 C 0 0 -1.4368 -0.2626 -4.1327 C 0 0 -2.4084 0.9028 -0.2764 C 0 0 -4.7102 0.7201 -3.8687 C 0 0 -6.0742 0.9921 -4.3557 C 0 0 -6.5300 0.8547 -5.6532 C 0 0 -7.8944 1.2323 -5.6448 C 0 0 -8.1867 1.5752 -4.3472 C 0 0 -2.0024 -0.6374 -6.1128 H 0 0 -0.3485 -0.9935 -5.7512 H 0 0 -2.0692 1.2393 1.7265 H 0 0 -0.6656 0.7248 0.8099 H 0 0 1.3981 -0.0038 1.8388 H 0 0 0.8978 -1.3739 0.8297 H 0 0 4.9612 -0.2768 0.7308 H 0 0 3.8954 0.6577 1.7926 H 0 0 5.2414 -1.0303 3.0728 H 0 0 4.6294 -2.3087 2.0542 H 0 0 2.1888 -2.9528 2.1499 H 0 0 1.0890 -2.0324 3.1707 H 0 0 3.6202 0.3391 -1.0604 H 0 0 2.4255 1.2037 -0.0930 H 0 0 1.6708 -1.2766 -1.7355 H 0 0 1.8730 0.3147 -2.4948 H 0 0 1.6218 -2.5180 5.2516 H 0 0 4.2032 1.4588 6.6739 H 0 0 1.3752 -1.6903 7.5163 H 0 0 -3.4276 1.1936 -0.0349 H 0 0 -5.9556 0.5265 -6.5082 H 0 0 -8.5780 1.2526 -6.4812 H 0 0 -9.0800 1.9222 -3.8491 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 100 > 4.38712 > 88.56099 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -2.0787 -0.4960 7.6719 I 0 0 -1.1826 0.6895 2.5344 F 0 0 -5.0451 2.4980 -2.3099 O 0 0 2.7880 -0.7940 -0.0767 N 0 0 1.3733 -0.5892 2.3853 N 0 0 2.4152 0.0779 -2.8899 N 0 0 -1.4928 -0.3682 -2.1026 N 0 0 0.6270 -1.2837 -2.2650 N 0 0 -2.2608 1.5810 -2.7203 N 0 0 -2.7849 -0.4119 -1.7329 N 0 0 -1.1251 -2.5748 -1.3611 N 0 0 1.6957 2.4475 -4.3395 N 0 0 3.0858 -1.7241 1.0155 C 0 0 2.4444 0.5240 0.4714 C 0 0 1.1951 0.4299 1.3493 C 0 0 1.8647 -1.8943 1.9246 C 0 0 3.8751 -0.7123 -1.0610 C 0 0 0.5840 -0.5649 3.5379 C 0 0 3.3415 -0.9775 -2.4753 C 0 0 -0.6612 0.0857 3.6136 C 0 0 1.0267 -1.1934 4.7189 C 0 0 -1.4272 0.1094 4.7831 C 0 0 0.2729 -1.1780 5.8989 C 0 0 1.1415 -0.1028 -2.7719 C 0 0 -0.9546 -0.5254 5.9256 C 0 0 0.1507 0.9750 -3.1260 C 0 0 -1.1851 0.8236 -2.6934 C 0 0 -0.6172 -1.4281 -1.9129 C 0 0 0.4972 2.0722 -3.8187 C 0 0 -3.2153 0.7957 -2.1205 C 0 0 -4.5988 1.2639 -1.9284 C 0 0 -5.6353 0.5563 -1.3496 C 0 0 -6.7702 1.4021 -1.3810 C 0 0 -6.3581 2.5711 -1.9733 C 0 0 -2.1003 -2.6570 -1.0927 H 0 0 -0.5309 -3.3800 -1.1949 H 0 0 1.7730 3.3260 -4.8365 H 0 0 2.5080 1.8548 -4.2252 H 0 0 3.3455 -2.7101 0.6111 H 0 0 3.9439 -1.3717 1.6027 H 0 0 2.2398 1.2380 -0.3348 H 0 0 3.2813 0.9287 1.0562 H 0 0 0.3240 0.1854 0.7288 H 0 0 1.0311 1.4172 1.7986 H 0 0 1.0605 -2.4036 1.3772 H 0 0 2.1547 -2.5516 2.7509 H 0 0 4.6513 -1.4611 -0.8557 H 0 0 4.3814 0.2612 -1.0276 H 0 0 2.9141 -1.9848 -2.5504 H 0 0 4.1871 -0.9655 -3.1734 H 0 0 1.9944 -1.6906 4.7501 H 0 0 -2.3846 0.6233 4.7741 H 0 0 0.6688 -1.6758 6.7801 H 0 0 -0.2462 2.8317 -4.0465 H 0 0 -5.5871 -0.4478 -0.9513 H 0 0 -7.7636 1.1848 -1.0159 H 0 0 -6.8512 3.5013 -2.2146 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 101 > 4.47851 > 88.65238 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.9929 0.1066 7.6000 I 0 0 -0.2452 -2.4766 3.2570 F 0 0 -5.1499 2.4936 -2.1860 O 0 0 2.8234 -0.5522 -0.1494 N 0 0 1.5164 -0.3963 2.3710 N 0 0 2.2914 0.0701 -2.9726 N 0 0 -1.5781 -0.3481 -1.9864 N 0 0 0.5444 -1.2538 -2.1721 N 0 0 -2.3841 1.5624 -2.6723 N 0 0 -2.8544 -0.3800 -1.5641 N 0 0 -1.1634 -2.5062 -1.1378 N 0 0 1.4994 2.3784 -4.4751 N 0 0 2.6630 0.7454 0.5085 C 0 0 3.0360 -1.6048 0.8452 C 0 0 1.8324 -1.7026 1.7867 C 0 0 1.4398 0.7263 1.4266 C 0 0 3.8620 -0.5342 -1.1849 C 0 0 0.7308 -0.3129 3.5253 C 0 0 3.2515 -0.9444 -2.5307 C 0 0 -0.1194 -1.3438 3.9658 C 0 0 0.7693 0.8423 4.3326 C 0 0 -0.8968 -1.2352 5.1230 C 0 0 -0.0032 0.9681 5.4937 C 0 0 1.0270 -0.1041 -2.7733 C 0 0 -0.8371 -0.0735 5.8835 C 0 0 0.0144 0.9494 -3.1400 C 0 0 -1.3028 0.8124 -2.6500 C 0 0 -0.6852 -1.3879 -1.7694 C 0 0 0.3248 2.0169 -3.8942 C 0 0 -3.3076 0.8059 -1.9925 C 0 0 -4.6811 1.2836 -1.7569 C 0 0 -5.6835 0.6127 -1.0820 C 0 0 -6.8197 1.4578 -1.1000 C 0 0 -6.4427 2.5882 -1.7837 C 0 0 -2.1289 -2.5813 -0.8345 H 0 0 -0.5577 -3.2982 -0.9519 H 0 0 1.5487 3.2318 -5.0172 H 0 0 2.3214 1.7986 -4.3636 H 0 0 3.5624 1.0052 1.0823 H 0 0 2.5109 1.5338 -0.2386 H 0 0 3.1599 -2.5752 0.3492 H 0 0 3.9495 -1.4123 1.4237 H 0 0 0.9653 -2.0810 1.2312 H 0 0 2.0831 -2.4278 2.5706 H 0 0 1.3888 1.6989 1.9265 H 0 0 0.5245 0.6273 0.8279 H 0 0 4.6853 -1.2179 -0.9432 H 0 0 4.3156 0.4604 -1.2859 H 0 0 2.8293 -1.9551 -2.4831 H 0 0 4.0508 -0.9917 -3.2793 H 0 0 1.4291 1.6704 4.0808 H 0 0 -1.5415 -2.0637 5.4027 H 0 0 0.0686 1.8842 6.0745 H 0 0 -0.4340 2.7593 -4.1281 H 0 0 -5.6126 -0.3658 -0.6274 H 0 0 -7.7909 1.2654 -0.6676 H 0 0 -6.9504 3.5027 -2.0538 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 102 > 4.51653 > 88.6904 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.8384 0.4794 9.7519 I 0 0 5.2855 -0.4736 4.6924 F 0 0 -6.1879 2.3390 -5.3970 O 0 0 1.9865 -0.9484 0.8066 N 0 0 2.6562 -0.4398 3.6211 N 0 0 0.4838 -0.5971 -1.6798 N 0 0 -2.4524 1.3287 -3.6494 N 0 0 -0.2842 1.2748 -2.8338 N 0 0 -4.0452 -0.1646 -3.5831 N 0 0 -3.4756 1.9368 -4.2769 N 0 0 -1.0516 3.1979 -3.9594 N 0 0 -1.2975 -2.8086 -1.4865 N 0 0 2.7846 -1.8688 1.6281 C 0 0 1.6318 0.2877 1.5155 C 0 0 1.4222 0.0662 3.0167 C 0 0 3.5682 -1.1902 2.7567 C 0 0 2.6152 -0.6932 -0.4992 C 0 0 2.9272 -0.2356 4.9687 C 0 0 1.7429 0.1167 -1.4690 C 0 0 4.2305 -0.2745 5.4986 C 0 0 1.8974 0.0284 5.8945 C 0 0 4.5014 -0.0741 6.8559 C 0 0 2.1497 0.2309 7.2575 C 0 0 -0.4611 -0.0017 -2.3283 C 0 0 3.4545 0.1777 7.7336 C 0 0 -1.7971 -0.6576 -2.5633 C 0 0 -2.7981 0.0740 -3.2380 C 0 0 -1.2156 1.9310 -3.4630 C 0 0 -2.0693 -1.9064 -2.1492 C 0 0 -4.4264 0.9958 -4.2122 C 0 0 -5.7745 1.1975 -4.7699 C 0 0 -6.8091 0.2824 -4.7439 C 0 0 -7.9094 0.8977 -5.3884 C 0 0 -7.4797 2.1468 -5.7666 C 0 0 -1.7967 3.6855 -4.4460 H 0 0 -0.1710 3.6893 -3.8511 H 0 0 -0.3489 -2.5712 -1.2256 H 0 0 -1.6759 -3.7184 -1.2552 H 0 0 3.4684 -2.4726 1.0186 H 0 0 2.0847 -2.5870 2.0771 H 0 0 2.4165 1.0457 1.3851 H 0 0 0.7068 0.6969 1.0935 H 0 0 0.6003 -0.6391 3.1913 H 0 0 1.1405 1.0321 3.4539 H 0 0 4.3305 -0.5189 2.3441 H 0 0 4.0770 -1.9826 3.3188 H 0 0 3.5772 -0.1813 -0.3676 H 0 0 2.8275 -1.6566 -0.9816 H 0 0 2.2783 0.2114 -2.4215 H 0 0 1.5764 1.1256 -1.0737 H 0 0 0.8579 0.0632 5.5737 H 0 0 5.5322 -0.1122 7.1975 H 0 0 1.3116 0.4243 7.9219 H 0 0 -3.0472 -2.3426 -2.3360 H 0 0 -6.7811 -0.7091 -4.3138 H 0 0 -8.8921 0.4810 -5.5556 H 0 0 -7.9474 2.9746 -6.2795 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 103 > 4.54121 > 88.71508 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.8269 0.7187 9.2831 I 0 0 0.7494 0.2899 4.9207 F 0 0 -6.3718 2.6636 -3.8266 O 0 0 2.4434 -0.9133 0.3949 N 0 0 2.7883 -0.5337 3.1877 N 0 0 -0.5168 -1.5692 -0.6498 N 0 0 -2.5020 0.2396 -3.6507 N 0 0 -0.7090 -1.0236 -2.9061 N 0 0 -4.2018 1.0887 -2.5743 N 0 0 -3.2031 0.8605 -4.6164 N 0 0 -0.8716 -0.4775 -5.1927 N 0 0 -2.5740 -0.6177 1.0818 N 0 0 1.5042 -0.0767 1.1444 C 0 0 2.9412 -2.0102 1.2295 C 0 0 3.6621 -1.4629 2.4665 C 0 0 2.1896 0.5299 2.3725 C 0 0 1.9381 -1.3560 -0.9110 C 0 0 3.0331 -0.2578 4.5338 C 0 0 0.7205 -2.2913 -0.9450 C 0 0 2.0035 0.1778 5.3873 C 0 0 4.3033 -0.4167 5.1177 C 0 0 2.2161 0.4606 6.7385 C 0 0 4.5348 -0.1365 6.4703 C 0 0 -1.1681 -0.9882 -1.6010 C 0 0 3.4888 0.3042 7.2755 C 0 0 -2.4490 -0.2358 -1.3426 C 0 0 -3.1022 0.3793 -2.4331 C 0 0 -1.3223 -0.4480 -3.8988 C 0 0 -2.9889 -0.1286 -0.1169 C 0 0 -4.2311 1.3630 -3.9201 C 0 0 -5.3181 2.1493 -4.5292 C 0 0 -5.4466 2.4827 -5.8643 C 0 0 -6.6387 3.2379 -5.9806 C 0 0 -7.1633 3.3191 -4.7135 C 0 0 -1.3717 -0.0187 -5.9471 H 0 0 -0.0151 -0.9638 -5.4352 H 0 0 -3.1191 -0.4336 1.9147 H 0 0 -1.7277 -1.1691 1.1403 H 0 0 1.1371 0.7425 0.5148 H 0 0 0.6374 -0.6590 1.4779 H 0 0 3.6508 -2.6269 0.6650 H 0 0 2.1206 -2.6630 1.5522 H 0 0 4.5868 -0.9530 2.1670 H 0 0 3.9337 -2.3162 3.1005 H 0 0 2.9758 1.2294 2.0587 H 0 0 1.4451 1.1159 2.9209 H 0 0 2.7631 -1.8681 -1.4236 H 0 0 1.7376 -0.4674 -1.5232 H 0 0 0.8284 -3.1062 -0.2220 H 0 0 0.6695 -2.7897 -1.9212 H 0 0 5.1523 -0.7463 4.5226 H 0 0 1.3780 0.7890 7.3472 H 0 0 5.5377 -0.2683 6.8681 H 0 0 -3.9135 0.4250 0.0257 H 0 0 -4.7682 2.2176 -6.6637 H 0 0 -7.0613 3.6682 -6.8769 H 0 0 -8.0462 3.7826 -4.2982 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 104 > 4.59277 > 88.76664 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.1965 0.7911 8.4691 I 0 0 4.2816 -1.0398 5.5330 F 0 0 -6.7481 -0.2024 -4.0357 O 0 0 2.9029 -1.0666 0.4352 N 0 0 3.3471 -0.0606 3.0758 N 0 0 1.1810 0.1200 -2.0429 N 0 0 -2.6289 -0.6284 -3.1092 N 0 0 -0.4738 -1.3779 -2.7095 N 0 0 -3.4914 1.3755 -3.0063 N 0 0 -3.9159 -0.8257 -3.4481 N 0 0 -2.1372 -2.9193 -3.3521 N 0 0 0.4326 2.8638 -1.8572 N 0 0 2.3924 0.2550 0.8409 C 0 0 2.9831 -1.9688 1.6020 C 0 0 3.8555 -1.3852 2.7210 C 0 0 3.2537 0.8668 1.9510 C 0 0 2.0767 -1.6939 -0.6152 C 0 0 2.6478 0.1327 4.2581 C 0 0 2.1354 -0.9865 -1.9757 C 0 0 3.1106 -0.3842 5.4821 C 0 0 1.4487 0.8667 4.3109 C 0 0 2.4233 -0.2061 6.6855 C 0 0 0.7446 1.0543 5.5073 C 0 0 -0.0399 -0.1009 -2.3987 C 0 0 1.2349 0.5140 6.6917 C 0 0 -1.0552 1.0106 -2.4820 C 0 0 -2.3805 0.6878 -2.8472 C 0 0 -1.6989 -1.6568 -3.0477 C 0 0 -0.7458 2.2918 -2.2211 C 0 0 -4.4060 0.4182 -3.3729 C 0 0 -5.8171 0.7260 -3.6622 C 0 0 -6.4061 1.9741 -3.6015 C 0 0 -7.7656 1.7975 -3.9558 C 0 0 -7.9220 0.4565 -4.2105 C 0 0 -3.1006 -3.1063 -3.6108 H 0 0 -1.5037 -3.7110 -3.3270 H 0 0 0.4788 3.8634 -1.7048 H 0 0 1.2621 2.2945 -1.7485 H 0 0 2.4248 0.9502 -0.0032 H 0 0 1.3493 0.1786 1.1734 H 0 0 3.4207 -2.9280 1.2995 H 0 0 1.9774 -2.1749 1.9935 H 0 0 4.8930 -1.2916 2.3772 H 0 0 3.8613 -2.0887 3.5595 H 0 0 4.2661 1.0461 1.5645 H 0 0 2.8724 1.8520 2.2430 H 0 0 1.0391 -1.8116 -0.2774 H 0 0 2.4690 -2.7052 -0.7856 H 0 0 1.9616 -1.7120 -2.7805 H 0 0 3.1428 -0.5931 -2.1580 H 0 0 1.0170 1.2929 3.4080 H 0 0 2.8381 -0.6274 7.5970 H 0 0 -0.1822 1.6220 5.4860 H 0 0 -1.5090 3.0627 -2.2915 H 0 0 -5.9210 2.9027 -3.3345 H 0 0 -8.5342 2.5541 -4.0172 H 0 0 -8.7607 -0.1548 -4.5104 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 105 > 4.61726 > 88.79113 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 4.6589 0.5332 7.9795 I 0 0 0.9328 -0.6627 4.3320 F 0 0 9.5053 -2.7058 -7.4310 O 0 0 1.9730 -1.9923 -0.3954 N 0 0 2.7737 -1.2745 2.2345 N 0 0 3.8423 -4.1312 -1.6986 N 0 0 6.1592 -3.3694 -4.9014 N 0 0 4.0567 -3.6355 -3.9648 N 0 0 8.1512 -3.5430 -4.0221 N 0 0 6.9800 -3.1037 -5.9343 N 0 0 4.2465 -3.0908 -6.2495 N 0 0 6.2493 -4.5230 -0.2323 N 0 0 1.5063 -2.7731 0.7520 C 0 0 3.3187 -1.4680 -0.1550 C 0 0 3.3297 -0.5610 1.0787 C 0 0 1.4732 -1.9126 2.0201 C 0 0 1.8248 -2.6833 -1.6828 C 0 0 3.1635 -0.8620 3.5085 C 0 0 2.3893 -4.1033 -1.8354 C 0 0 2.2555 -0.5851 4.5459 C 0 0 4.5293 -0.7227 3.8261 C 0 0 2.6698 -0.1861 5.8202 C 0 0 4.9618 -0.3255 5.0971 C 0 0 4.5976 -3.9106 -2.7213 C 0 0 4.0270 -0.0573 6.0910 C 0 0 6.1009 -3.9273 -2.6119 C 0 0 6.8641 -3.6319 -3.7624 C 0 0 4.7758 -3.3713 -5.0168 C 0 0 6.7369 -4.2099 -1.4624 C 0 0 8.1829 -3.2190 -5.3569 C 0 0 9.4375 -3.0156 -6.1016 C 0 0 10.7146 -3.1060 -5.5818 C 0 0 11.6060 -2.8395 -6.6493 C 0 0 10.8205 -2.6025 -7.7511 C 0 0 4.8319 -2.8850 -7.0526 H 0 0 3.2428 -3.0779 -6.3947 H 0 0 6.8899 -4.7025 0.5308 H 0 0 5.2503 -4.5694 -0.0783 H 0 0 0.4939 -3.1521 0.5677 H 0 0 2.1575 -3.6391 0.9259 H 0 0 3.6585 -0.8797 -1.0157 H 0 0 4.0401 -2.2773 0.0000 H 0 0 2.7307 0.3399 0.8915 H 0 0 4.3604 -0.2280 1.2405 H 0 0 0.6919 -1.1472 1.9329 H 0 0 1.2169 -2.5711 2.8590 H 0 0 2.2245 -2.0415 -2.4781 H 0 0 0.7479 -2.7429 -1.8893 H 0 0 2.0673 -4.5237 -2.7964 H 0 0 1.9585 -4.7707 -1.0810 H 0 0 5.2930 -0.9518 3.0850 H 0 0 1.9179 0.0214 6.5766 H 0 0 6.0289 -0.2401 5.2850 H 0 0 7.8233 -4.2101 -1.4255 H 0 0 10.9785 -3.3361 -4.5587 H 0 0 12.6857 -2.8230 -6.6174 H 0 0 11.0329 -2.3598 -8.7823 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 106 > 4.64875 > 88.82262 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.0666 0.5100 8.3222 I 0 0 3.2965 2.1112 4.4768 F 0 0 -6.7550 -0.0930 -3.6976 O 0 0 2.9440 -1.2122 0.3876 N 0 0 3.3351 -0.3221 3.0797 N 0 0 1.2543 0.1078 -2.0403 N 0 0 -2.5938 -0.5735 -3.0074 N 0 0 -0.4276 -1.3481 -2.7329 N 0 0 -3.4369 1.4295 -2.7896 N 0 0 -3.8975 -0.7522 -3.2887 N 0 0 -2.1257 -2.8545 -3.3666 N 0 0 0.5528 2.8598 -1.8051 N 0 0 2.9889 -2.1661 1.5155 C 0 0 2.4432 0.0979 0.8400 C 0 0 3.2747 0.6643 2.0015 C 0 0 3.8424 -1.6283 2.6657 C 0 0 2.1307 -1.7845 -0.7038 C 0 0 2.5854 -0.1484 4.2345 C 0 0 2.1980 -1.0098 -2.0269 C 0 0 2.5509 1.0833 4.9139 C 0 0 1.8313 -1.1900 4.8053 C 0 0 1.8004 1.2845 6.0753 C 0 0 1.0716 -1.0070 5.9679 C 0 0 0.0251 -0.0881 -2.3819 C 0 0 1.0572 0.2331 6.5977 C 0 0 -0.9809 1.0344 -2.3994 C 0 0 -2.3243 0.7313 -2.7107 C 0 0 -1.6679 -1.6074 -3.0292 C 0 0 -0.6468 2.3070 -2.1268 C 0 0 -4.3754 0.4902 -3.1422 C 0 0 -5.7976 0.8157 -3.3433 C 0 0 -6.3724 2.0646 -3.2064 C 0 0 -7.7504 1.9091 -3.4925 C 0 0 -7.9312 0.5790 -3.7853 C 0 0 -3.1001 -3.0275 -3.5911 H 0 0 -1.4963 -3.6493 -3.3990 H 0 0 0.6165 3.8552 -1.6325 H 0 0 1.3797 2.2797 -1.7443 H 0 0 1.9736 -2.3825 1.8722 H 0 0 3.4288 -3.1136 1.1815 H 0 0 2.5030 0.8281 0.0274 H 0 0 1.3915 0.0209 1.1461 H 0 0 4.2944 0.8798 1.6579 H 0 0 2.8366 1.6194 2.3082 H 0 0 3.8866 -2.3472 3.4916 H 0 0 4.8788 -1.5077 2.3232 H 0 0 1.0904 -1.9214 -0.3824 H 0 0 2.5273 -2.7850 -0.9215 H 0 0 2.0172 -1.6909 -2.8679 H 0 0 3.2093 -0.6173 -2.1874 H 0 0 1.7972 -2.1726 4.3402 H 0 0 1.8204 2.2597 6.5536 H 0 0 0.5000 -1.8457 6.3570 H 0 0 -1.4041 3.0865 -2.1475 H 0 0 -5.8658 2.9802 -2.9336 H 0 0 -8.5147 2.6726 -3.4856 H 0 0 -8.7899 -0.0157 -4.0608 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 107 > 4.73123 > 88.9051 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 5.1598 1.9191 8.9534 I 0 0 5.5374 -0.7754 4.3491 F 0 0 -7.0652 0.5369 -4.4031 O 0 0 1.7006 -1.3002 1.0043 N 0 0 2.8810 -0.2621 3.4867 N 0 0 0.0095 -1.2273 -1.3840 N 0 0 -2.5311 0.6869 -3.8521 N 0 0 -0.3751 0.3053 -3.0946 N 0 0 -4.4391 -0.1868 -3.2466 N 0 0 -3.4235 1.3077 -4.6446 N 0 0 -0.7389 1.8769 -4.8128 N 0 0 -2.2586 -2.6132 -0.3635 N 0 0 2.3347 -2.1538 2.0185 C 0 0 1.7885 0.1298 1.3272 C 0 0 1.7473 0.3973 2.8351 C 0 0 3.4252 -1.4563 2.8384 C 0 0 2.1869 -1.6054 -0.3506 C 0 0 3.3931 0.2160 4.6869 C 0 0 1.4278 -0.8785 -1.4695 C 0 0 4.7041 -0.0585 5.1199 C 0 0 2.6184 1.0165 5.5506 C 0 0 5.2168 0.4190 6.3302 C 0 0 3.1148 1.5034 6.7668 C 0 0 -0.8183 -0.6300 -2.1753 C 0 0 4.4153 1.2007 7.1528 C 0 0 -2.2977 -0.9151 -2.1391 C 0 0 -3.1429 -0.2051 -3.0196 C 0 0 -1.1685 0.9470 -3.9022 C 0 0 -2.8379 -1.8130 -1.2980 C 0 0 -4.5728 0.7493 -4.2430 C 0 0 -5.8875 1.0989 -4.8095 C 0 0 -6.1362 2.0214 -5.8080 C 0 0 -7.5362 2.0211 -6.0205 C 0 0 -8.0546 1.1015 -5.1413 C 0 0 -1.3817 2.3624 -5.4300 H 0 0 0.2450 2.1089 -4.8959 H 0 0 -2.8332 -3.2390 0.1867 H 0 0 -1.2575 -2.5825 -0.2180 H 0 0 1.5418 -2.4798 2.7050 H 0 0 2.7376 -3.0762 1.5822 H 0 0 0.9529 0.6609 0.8574 H 0 0 2.7176 0.5587 0.9269 H 0 0 0.8044 0.0380 3.2653 H 0 0 1.7933 1.4843 2.9761 H 0 0 3.7808 -2.1778 3.5840 H 0 0 4.2709 -1.1816 2.1966 H 0 0 2.0747 -2.6828 -0.5309 H 0 0 3.2569 -1.3762 -0.4341 H 0 0 1.8343 -1.2079 -2.4335 H 0 0 1.5809 0.2041 -1.3903 H 0 0 1.5886 1.2658 5.3018 H 0 0 6.2399 0.1734 6.6014 H 0 0 2.4655 2.1111 7.3917 H 0 0 -3.9106 -1.9884 -1.3019 H 0 0 -5.4034 2.6255 -6.3251 H 0 0 -8.0954 2.6177 -6.7266 H 0 0 -9.0542 0.7519 -4.9285 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 108 > 4.75046 > 88.92433 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.6121 -0.8139 2.6364 I 0 0 -0.6619 -4.2410 1.5024 F 0 0 -5.4436 1.5189 -1.3642 O 0 0 3.0382 -1.4456 -0.2323 N 0 0 1.4307 -2.3683 1.7117 N 0 0 2.2701 0.3498 -2.3904 N 0 0 -0.9594 1.9313 -0.5975 N 0 0 1.3413 1.7171 -0.7455 N 0 0 -2.5516 1.1881 -1.8941 N 0 0 -2.0805 2.3508 0.0155 N 0 0 0.4038 2.9434 1.0355 N 0 0 0.5371 -0.3566 -4.5506 N 0 0 3.1731 -0.7714 1.0710 C 0 0 3.0548 -2.9013 -0.0825 C 0 0 1.7733 -3.3335 0.6563 C 0 0 2.5485 -1.5772 2.2199 C 0 0 3.9803 -0.9497 -1.2379 C 0 0 0.1035 -2.0272 1.9388 C 0 0 3.5829 0.4429 -1.7497 C 0 0 -0.9400 -2.9623 1.8044 C 0 0 -0.2834 -0.7252 2.3083 C 0 0 -2.2835 -2.6307 2.0008 C 0 0 -1.6247 -0.3738 2.5092 C 0 0 1.2393 0.9345 -1.8810 C 0 0 -2.6217 -1.3293 2.3497 C 0 0 -0.1363 0.7703 -2.4751 C 0 0 -1.2457 1.2447 -1.7416 C 0 0 0.3120 2.1921 -0.1069 C 0 0 -0.3430 0.1779 -3.6629 C 0 0 -3.0274 1.8698 -0.8005 C 0 0 -4.4704 2.0443 -0.5615 C 0 0 -5.0555 2.7396 0.4798 C 0 0 -6.4561 2.6287 0.3041 C 0 0 -6.6393 1.8771 -0.8310 C 0 0 1.3061 3.1639 1.4427 H 0 0 -0.4182 3.2970 1.5142 H 0 0 1.5293 -0.3463 -4.3514 H 0 0 0.1954 -0.7666 -5.4106 H 0 0 4.2250 -0.5840 1.3209 H 0 0 2.6778 0.2026 1.0197 H 0 0 3.0669 -3.4064 -1.0559 H 0 0 3.9514 -3.2305 0.4583 H 0 0 0.9702 -3.3894 -0.0903 H 0 0 1.9068 -4.3315 1.0882 H 0 0 3.2995 -2.2727 2.6186 H 0 0 2.2837 -0.9303 3.0633 H 0 0 5.0061 -0.9357 -0.8503 H 0 0 3.9816 -1.6236 -2.1048 H 0 0 3.6437 1.1877 -0.9495 H 0 0 4.3069 0.7580 -2.5101 H 0 0 0.4540 0.0662 2.4204 H 0 0 -3.0394 -3.4018 1.8802 H 0 0 -1.8619 0.6516 2.7813 H 0 0 -1.3523 0.0732 -4.0525 H 0 0 -4.5423 3.2627 1.2750 H 0 0 -7.2332 3.0452 0.9285 H 0 0 -7.5119 1.5278 -1.3634 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 109 > 4.82279 > 88.99666 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -2.2392 -1.8184 7.1212 I 0 0 -1.0662 -1.5038 1.9041 F 0 0 -5.6669 0.5478 -2.6142 O 0 0 3.4211 -0.9945 -0.0068 N 0 0 1.6977 -1.2349 2.2336 N 0 0 2.1861 0.3164 -2.7045 N 0 0 -1.3846 1.6198 -1.4340 N 0 0 0.9272 1.7421 -1.3541 N 0 0 -2.7148 0.5696 -2.8125 N 0 0 -2.6111 1.9112 -0.9653 N 0 0 -0.3521 2.9586 0.2079 N 0 0 0.8289 -0.6455 -5.0456 N 0 0 3.3924 0.0479 1.0234 C 0 0 2.1192 -1.6505 -0.1429 C 0 0 1.6729 -2.2626 1.1884 C 0 0 2.9690 -0.5252 2.3796 C 0 0 4.0023 -0.5463 -1.2792 C 0 0 0.8404 -1.3713 3.3215 C 0 0 3.3981 0.6829 -1.9771 C 0 0 -0.5457 -1.5259 3.1421 C 0 0 1.2987 -1.3330 4.6505 C 0 0 -1.4326 -1.6547 4.2132 C 0 0 0.4244 -1.4639 5.7369 C 0 0 1.0481 0.8403 -2.3964 C 0 0 -0.9391 -1.6269 5.5124 C 0 0 -0.2176 0.4602 -3.1192 C 0 0 -1.4526 0.8198 -2.5381 C 0 0 -0.2193 2.1085 -0.8589 C 0 0 -0.2090 -0.2045 -4.2862 C 0 0 -3.3922 1.2479 -1.8282 C 0 0 -4.8630 1.2318 -1.7456 C 0 0 -5.6440 1.8804 -0.8077 C 0 0 -6.9905 1.5757 -1.1203 C 0 0 -6.9497 0.7622 -2.2265 C 0 0 0.4637 3.3444 0.6710 H 0 0 -1.2609 3.2237 0.5744 H 0 0 1.7824 -0.4847 -4.7459 H 0 0 0.6448 -1.1216 -5.9194 H 0 0 2.6951 0.8491 0.7506 H 0 0 4.3859 0.4980 1.1344 H 0 0 2.1739 -2.4511 -0.8898 H 0 0 1.3504 -0.9447 -0.4683 H 0 0 2.3456 -3.0823 1.4724 H 0 0 0.6809 -2.7039 1.0482 H 0 0 2.8766 0.3132 3.0812 H 0 0 3.7384 -1.2068 2.7635 H 0 0 5.0586 -0.3204 -1.0813 H 0 0 4.0233 -1.3913 -1.9801 H 0 0 4.1220 1.0304 -2.7248 H 0 0 3.2832 1.5230 -1.2862 H 0 0 2.3585 -1.2191 4.8693 H 0 0 -2.4941 -1.7647 4.0093 H 0 0 0.8322 -1.4359 6.7441 H 0 0 -1.1448 -0.4618 -4.7753 H 0 0 -5.2926 2.4996 0.0064 H 0 0 -7.8784 1.9081 -0.6023 H 0 0 -7.7069 0.2782 -2.8262 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 110 > 4.85996 > 89.03383 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.0304 1.0516 3.4023 I 0 0 1.0561 2.7091 3.2942 F 0 0 -5.4067 1.6981 -1.1718 O 0 0 3.3196 -0.2008 -0.0186 N 0 0 2.1406 0.2869 2.3492 N 0 0 2.0454 -0.3117 -2.6502 N 0 0 -1.6791 -0.9380 -1.2868 N 0 0 0.4765 -1.7089 -1.6365 N 0 0 -2.6619 0.9022 -1.9340 N 0 0 -2.9112 -1.0408 -0.7563 N 0 0 -1.0467 -3.0364 -0.4223 N 0 0 0.9626 1.8693 -4.1554 N 0 0 3.0698 -1.3855 0.8220 C 0 0 3.9398 0.8787 0.7515 C 0 0 2.9208 1.3978 1.7844 C 0 0 2.7846 -1.0222 2.2863 C 0 0 4.0354 -0.5187 -1.2567 C 0 0 0.7842 0.4454 2.6019 C 0 0 3.1265 -1.2236 -2.2739 C 0 0 0.2455 1.6674 3.0466 C 0 0 -0.1386 -0.6019 2.4200 C 0 0 -1.1203 1.8525 3.2791 C 0 0 -1.5107 -0.4358 2.6472 C 0 0 0.8234 -0.5560 -2.3165 C 0 0 -1.9974 0.7951 3.0724 C 0 0 -0.2868 0.4173 -2.6187 C 0 0 -1.5395 0.2186 -1.9980 C 0 0 -0.7027 -1.9104 -1.1233 C 0 0 -0.1229 1.4654 -3.4431 C 0 0 -3.4743 0.1040 -1.1651 C 0 0 -4.8528 0.4976 -0.8264 C 0 0 -5.7774 -0.2543 -0.1270 C 0 0 -6.9523 0.5306 -0.0369 C 0 0 -6.6744 1.7086 -0.6870 C 0 0 -1.9736 -3.1637 -0.0294 H 0 0 -0.3743 -3.7799 -0.2693 H 0 0 0.9016 2.6954 -4.7372 H 0 0 1.8268 1.3448 -4.1057 H 0 0 2.2073 -1.9269 0.4218 H 0 0 3.9203 -2.0784 0.8056 H 0 0 4.8580 0.5330 1.2439 H 0 0 4.2223 1.7206 0.1077 H 0 0 3.4394 1.9385 2.5839 H 0 0 2.2626 2.1061 1.2648 H 0 0 2.2228 -1.8150 2.7917 H 0 0 3.7366 -0.9562 2.8309 H 0 0 4.9256 -1.1266 -1.0554 H 0 0 4.3894 0.4082 -1.7269 H 0 0 2.7881 -2.1939 -1.8963 H 0 0 3.7117 -1.4398 -3.1755 H 0 0 0.1855 -1.5766 2.0636 H 0 0 -1.4699 2.8226 3.6208 H 0 0 -2.1755 -1.2788 2.4765 H 0 0 -0.9485 2.1475 -3.6298 H 0 0 -5.6295 -1.2472 0.2747 H 0 0 -7.8840 0.2688 0.4432 H 0 0 -7.2415 2.6072 -0.8815 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 111 > 4.86301 > 89.03688 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.6801 -4.3388 1.7914 I 0 0 -1.2988 -1.5466 -2.0980 F 0 0 14.4211 1.0378 -4.0897 O 0 0 3.7330 -0.9792 -2.6114 N 0 0 1.3607 -2.0572 -1.2448 N 0 0 6.7633 1.2257 -2.1826 N 0 0 9.9198 0.3837 -4.5381 N 0 0 7.6335 0.3608 -4.1634 N 0 0 11.5641 1.1466 -3.3201 N 0 0 11.0087 0.1131 -5.2804 N 0 0 8.4900 -0.5493 -6.1614 N 0 0 8.6216 2.3800 -0.3586 N 0 0 3.5207 -2.4107 -2.3539 C 0 0 2.6549 -0.1409 -2.0671 C 0 0 1.2922 -0.8434 -2.0599 C 0 0 2.6675 -2.7060 -1.1168 C 0 0 5.0635 -0.5370 -2.1666 C 0 0 0.2449 -2.5579 -0.5849 C 0 0 5.4155 0.8789 -2.6386 C 0 0 -1.0721 -2.2845 -0.9995 C 0 0 0.3699 -3.3817 0.5521 C 0 0 -2.1946 -2.7842 -0.3319 C 0 0 -0.7430 -3.8906 1.2343 C 0 0 7.7838 0.9772 -2.9334 C 0 0 -2.0242 -3.5879 0.7884 C 0 0 9.1866 1.3324 -2.5086 C 0 0 10.2569 1.0003 -3.3682 C 0 0 8.6315 0.0650 -4.9445 C 0 0 9.4522 1.9537 -1.3472 C 0 0 11.9887 0.5927 -4.5034 C 0 0 13.4151 0.5415 -4.8707 C 0 0 13.9502 0.0018 -6.0251 C 0 0 15.3526 0.1800 -5.9437 C 0 0 15.5871 0.8142 -4.7478 C 0 0 9.2873 -0.7672 -6.7503 H 0 0 7.5734 -0.8050 -6.5122 H 0 0 9.0066 2.8399 0.4568 H 0 0 7.6223 2.2422 -0.4397 H 0 0 4.4687 -2.9588 -2.2870 H 0 0 3.0095 -2.8239 -3.2338 H 0 0 2.8862 0.1617 -1.0363 H 0 0 2.5717 0.7734 -2.6655 H 0 0 0.9829 -1.0943 -3.0817 H 0 0 0.5644 -0.1345 -1.6464 H 0 0 2.5566 -3.7953 -1.0496 H 0 0 3.1733 -2.3580 -0.2080 H 0 0 5.8204 -1.2184 -2.5762 H 0 0 5.1497 -0.5999 -1.0737 H 0 0 5.3029 0.9742 -3.7254 H 0 0 4.7306 1.6119 -2.1981 H 0 0 1.3510 -3.6332 0.9506 H 0 0 -3.1835 -2.5381 -0.7088 H 0 0 -0.5807 -4.5151 2.1089 H 0 0 10.4777 2.1932 -1.0781 H 0 0 13.4034 -0.4651 -6.8328 H 0 0 16.0976 -0.1176 -6.6673 H 0 0 16.4802 1.1572 -4.2465 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 112 > 4.93549 > 89.10936 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.4567 -2.4327 9.1375 I 0 0 0.4722 -0.2148 5.2835 F 0 0 -6.4106 2.4637 -3.2511 O 0 0 1.2273 -0.8321 0.3541 N 0 0 1.8288 -1.3912 3.1305 N 0 0 1.4308 0.3257 -2.4032 N 0 0 -2.3094 1.8060 -2.3899 N 0 0 -0.1819 1.7307 -1.4789 N 0 0 -3.1410 0.8433 -4.1653 N 0 0 -3.5916 2.2127 -2.3924 N 0 0 -1.8383 3.0488 -0.4441 N 0 0 0.8054 -0.8252 -4.9383 N 0 0 0.9107 0.1269 1.4235 C 0 0 1.2128 -2.1978 0.8977 C 0 0 2.1318 -2.3940 2.1067 C 0 0 1.7940 0.0011 2.6703 C 0 0 2.4783 -0.5325 -0.3592 C 0 0 2.2016 -1.6262 4.4558 C 0 0 2.3528 0.6595 -1.3174 C 0 0 1.5263 -1.0107 5.5254 C 0 0 3.2489 -2.5008 4.7998 C 0 0 1.8749 -1.2290 6.8604 C 0 0 3.6123 -2.7308 6.1327 C 0 0 0.2515 0.8467 -2.4501 C 0 0 2.9239 -2.0909 7.1589 C 0 0 -0.7229 0.5039 -3.5483 C 0 0 -2.0452 0.9897 -3.4514 C 0 0 -1.3967 2.1926 -1.4188 C 0 0 -0.3800 -0.2471 -4.6082 C 0 0 -4.0645 1.5991 -3.4847 C 0 0 -5.4685 1.7253 -3.9107 C 0 0 -6.0403 1.1261 -5.0164 C 0 0 -7.4008 1.5183 -5.0305 C 0 0 -7.5748 2.3306 -3.9362 C 0 0 -2.7925 3.3934 -0.4221 H 0 0 -1.2164 3.3633 0.2929 H 0 0 0.8810 -1.3615 -5.7935 H 0 0 1.6091 -0.7181 -4.3326 H 0 0 0.9466 1.1578 1.0571 H 0 0 -0.1349 -0.0357 1.7188 H 0 0 1.4644 -2.9249 0.1160 H 0 0 0.1817 -2.4350 1.1930 H 0 0 3.1839 -2.3232 1.8049 H 0 0 1.9595 -3.4063 2.4931 H 0 0 2.8157 0.3370 2.4546 H 0 0 1.3967 0.6834 3.4285 H 0 0 2.7650 -1.4017 -0.9665 H 0 0 3.3078 -0.3544 0.3343 H 0 0 3.3354 0.8400 -1.7698 H 0 0 2.1047 1.5853 -0.7891 H 0 0 3.8224 -3.0124 4.0298 H 0 0 1.3110 -0.7277 7.6421 H 0 0 4.4344 -3.4106 6.3415 H 0 0 -1.1138 -0.4731 -5.3775 H 0 0 -5.5435 0.4821 -5.7290 H 0 0 -8.1588 1.2413 -5.7486 H 0 0 -8.4209 2.8631 -3.5271 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 113 > 5.03728 > 89.21115 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 2.9584 -3.2175 9.2076 I 0 0 1.0496 -2.7321 4.2358 F 0 0 -6.0351 2.3970 -5.4138 O 0 0 3.5890 -0.4883 0.4141 N 0 0 3.2906 -1.3316 3.1933 N 0 0 0.7788 0.5842 -1.8658 N 0 0 -3.2245 0.9515 -2.1133 N 0 0 -1.3338 0.3662 -0.9096 N 0 0 -3.4484 1.7315 -4.1410 N 0 0 -4.5553 1.0960 -2.2462 N 0 0 -3.4579 0.1376 0.0854 N 0 0 0.8829 1.5681 -4.5392 N 0 0 3.2752 -1.8669 0.7910 C 0 0 3.6167 0.4486 1.5367 C 0 0 4.1519 -0.2087 2.8126 C 0 0 2.5380 -1.9980 2.1284 C 0 0 2.8534 0.0097 -0.7502 C 0 0 3.2058 -1.7480 4.5168 C 0 0 1.3268 0.0770 -0.6049 C 0 0 2.1024 -2.4606 5.0233 C 0 0 4.2347 -1.4750 5.4408 C 0 0 2.0214 -2.8839 6.3537 C 0 0 4.1710 -1.8915 6.7769 C 0 0 -0.5040 0.7066 -1.9646 C 0 0 3.0619 -2.5972 7.2285 C 0 0 -1.1606 1.2214 -3.2197 C 0 0 -2.5681 1.3323 -3.2478 C 0 0 -2.6299 0.4728 -0.9541 C 0 0 -0.4568 1.5774 -4.3075 C 0 0 -4.6498 1.5735 -3.4941 C 0 0 -5.9303 1.9097 -4.1411 C 0 0 -7.1907 1.7920 -3.5864 C 0 0 -8.1092 2.2300 -4.5711 C 0 0 -7.3558 2.5869 -5.6629 C 0 0 -4.4664 0.2311 0.0218 H 0 0 -3.0814 -0.2184 0.9574 H 0 0 1.2390 1.8773 -5.4349 H 0 0 1.5212 1.2535 -3.8196 H 0 0 4.2309 -2.4017 0.8734 H 0 0 2.7177 -2.3927 0.0065 H 0 0 2.6171 0.8447 1.7517 H 0 0 4.2546 1.3022 1.2796 H 0 0 4.1636 0.5585 3.5968 H 0 0 5.1808 -0.5588 2.6639 H 0 0 1.5335 -1.5644 2.0567 H 0 0 2.4336 -3.0699 2.3360 H 0 0 3.2357 1.0044 -1.0165 H 0 0 3.1007 -0.6224 -1.6137 H 0 0 1.0524 0.7489 0.2152 H 0 0 0.9237 -0.9204 -0.3967 H 0 0 5.1315 -0.9415 5.1313 H 0 0 1.1380 -3.4258 6.6804 H 0 0 4.9999 -1.6552 7.4391 H 0 0 -0.9691 1.9446 -5.1932 H 0 0 -7.4278 1.4351 -2.5936 H 0 0 -9.1856 2.2787 -4.4925 H 0 0 -7.5957 2.9737 -6.6425 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 114 > 5.08761 > 89.26148 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.4218 -2.4006 9.5926 I 0 0 1.9639 0.8525 5.6087 F 0 0 -6.6814 2.0558 -4.0999 O 0 0 2.4811 0.0286 0.7692 N 0 0 2.9381 -0.7861 3.5060 N 0 0 0.5559 0.5437 -1.3487 N 0 0 -2.5741 0.0692 -3.8331 N 0 0 -0.4360 -0.5238 -3.1651 N 0 0 -3.9989 1.4905 -2.9839 N 0 0 -3.6323 -0.0196 -4.6589 N 0 0 -1.3885 -1.5593 -5.0556 N 0 0 -1.1015 2.2917 0.1691 N 0 0 3.3527 0.7922 1.6591 C 0 0 2.3196 -1.3707 1.1803 C 0 0 3.0859 -1.7826 2.4459 C 0 0 2.9001 0.6223 3.1105 C 0 0 2.8608 0.1889 -0.6391 C 0 0 3.0415 -1.1381 4.8494 C 0 0 1.7584 -0.2466 -1.6142 C 0 0 2.5697 -0.3124 5.8885 C 0 0 3.6275 -2.3542 5.2552 C 0 0 2.6724 -0.6603 7.2390 C 0 0 3.7395 -2.7191 6.6035 C 0 0 -0.4722 0.3734 -2.1115 C 0 0 3.2604 -1.8678 7.5922 C 0 0 -1.7519 1.1405 -1.9016 C 0 0 -2.7988 0.9720 -2.8339 C 0 0 -1.4196 -0.6829 -4.0022 C 0 0 -1.9314 1.9683 -0.8586 C 0 0 -4.4765 0.8631 -4.1089 C 0 0 -5.8150 1.1543 -4.6522 C 0 0 -6.3925 0.5847 -5.7713 C 0 0 -7.6751 1.1690 -5.9072 C 0 0 -7.8015 2.0568 -4.8665 C 0 0 -2.1711 -1.6620 -5.6932 H 0 0 -0.5723 -2.1358 -5.2296 H 0 0 -1.4139 2.9389 0.8818 H 0 0 -0.1791 1.8786 0.2269 H 0 0 4.3997 0.4807 1.5480 H 0 0 3.3009 1.8583 1.4072 H 0 0 1.2479 -1.5285 1.3564 H 0 0 2.6053 -2.0701 0.3850 H 0 0 2.6873 -2.7564 2.7558 H 0 0 4.1505 -1.9136 2.2150 H 0 0 3.5711 1.2198 3.7402 H 0 0 1.8816 1.0127 3.2283 H 0 0 3.7856 -0.3610 -0.8549 H 0 0 3.0686 1.2486 -0.8382 H 0 0 1.5486 -1.3171 -1.5099 H 0 0 2.1160 -0.0663 -2.6355 H 0 0 4.0377 -3.0474 4.5235 H 0 0 2.2830 0.0228 7.9890 H 0 0 4.2073 -3.6683 6.8517 H 0 0 -2.8705 2.5030 -0.7408 H 0 0 -5.9495 -0.1612 -6.4168 H 0 0 -8.4134 0.9672 -6.6697 H 0 0 -8.5845 2.7298 -4.5491 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 115 > 5.11011 > 89.28398 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.5450 0.3464 8.2245 I 0 0 0.7188 1.2492 3.1093 F 0 0 -6.5547 -0.0449 -3.3471 O 0 0 3.0424 -1.1669 0.4409 N 0 0 3.1506 -0.2455 3.1479 N 0 0 1.5184 0.1215 -2.0830 N 0 0 -2.3607 -0.5391 -2.9150 N 0 0 -0.1901 -1.3268 -2.7248 N 0 0 -3.1741 1.4785 -2.7155 N 0 0 -3.6798 -0.7140 -3.1142 N 0 0 -1.9274 -2.8315 -3.2459 N 0 0 0.8839 2.9007 -2.0412 N 0 0 3.0095 -2.1050 1.5837 C 0 0 2.4870 0.1434 0.8276 C 0 0 3.2038 0.7185 2.0537 C 0 0 3.7324 -1.5463 2.8156 C 0 0 2.3265 -1.7727 -0.7007 C 0 0 2.3220 -0.1024 4.2504 C 0 0 2.4453 -1.0079 -2.0265 C 0 0 1.1358 0.6529 4.2368 C 0 0 2.6456 -0.7155 5.4778 C 0 0 0.3141 0.7872 5.3603 C 0 0 1.8352 -0.5916 6.6135 C 0 0 0.2851 -0.0650 -2.4129 C 0 0 0.6681 0.1606 6.5487 C 0 0 -0.7036 1.0716 -2.4522 C 0 0 -2.0647 0.7721 -2.6774 C 0 0 -1.4451 -1.5816 -2.9576 C 0 0 -0.3381 2.3519 -2.2725 C 0 0 -4.1391 0.5368 -2.9774 C 0 0 -5.5697 0.8680 -3.0941 C 0 0 -6.1261 2.1257 -2.9627 C 0 0 -7.5218 1.9713 -3.1448 C 0 0 -7.7304 0.6331 -3.3753 C 0 0 -2.9122 -3.0009 -3.4232 H 0 0 -1.3061 -3.6319 -3.2901 H 0 0 0.9726 3.9042 -1.9416 H 0 0 1.7029 2.3097 -1.9776 H 0 0 1.9705 -2.3412 1.8513 H 0 0 3.4989 -3.0453 1.3024 H 0 0 2.6250 0.8665 0.0186 H 0 0 1.4113 0.0583 1.0261 H 0 0 4.2572 0.9011 1.8012 H 0 0 2.7994 1.6989 2.3273 H 0 0 3.6608 -2.2780 3.6271 H 0 0 4.8005 -1.4195 2.5990 H 0 0 1.2735 -1.9460 -0.4453 H 0 0 2.7724 -2.7597 -0.8827 H 0 0 2.2821 -1.6923 -2.8684 H 0 0 3.4665 -0.6295 -2.1532 H 0 0 3.5646 -1.2899 5.5804 H 0 0 -0.5949 1.3769 5.2778 H 0 0 2.1401 -1.0865 7.5317 H 0 0 -1.0837 3.1421 -2.3057 H 0 0 -5.5966 3.0464 -2.7594 H 0 0 -8.2798 2.7405 -3.1110 H 0 0 -8.6094 0.0350 -3.5668 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 116 > 5.1636 > 89.33747 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.7094 1.9636 3.2336 I 0 0 1.3945 2.3190 1.6872 F 0 0 -5.2803 1.8275 -0.8403 O 0 0 3.3811 -0.5794 0.0209 N 0 0 2.0722 -0.3757 2.3128 N 0 0 2.1392 -0.1813 -2.5945 N 0 0 -1.5328 -0.7755 -1.0582 N 0 0 0.6011 -1.5554 -1.5066 N 0 0 -2.5112 1.1036 -1.5869 N 0 0 -2.7590 -0.9015 -0.5203 N 0 0 -0.9071 -2.9202 -0.3149 N 0 0 1.1310 2.2571 -3.6717 N 0 0 3.3326 -1.8378 0.7687 C 0 0 3.8314 0.5324 0.8679 C 0 0 3.2933 0.4249 2.3022 C 0 0 2.2257 -1.7573 1.8372 C 0 0 4.1133 -0.6647 -1.2418 C 0 0 0.8051 0.1553 2.5014 C 0 0 3.1961 -1.1691 -2.3641 C 0 0 0.4783 1.4918 2.2135 C 0 0 -0.2465 -0.6428 2.9952 C 0 0 -0.8039 2.0135 2.4096 C 0 0 -1.5365 -0.1376 3.1991 C 0 0 0.9414 -0.3834 -2.1585 C 0 0 -1.8087 1.1944 2.9092 C 0 0 -0.1415 0.6545 -2.3121 C 0 0 -1.3910 0.4218 -1.6970 C 0 0 -0.5655 -1.7658 -0.9700 C 0 0 0.0437 1.7939 -2.9996 C 0 0 -3.3239 0.2624 -0.8668 C 0 0 -4.7073 0.6292 -0.5187 C 0 0 -5.6191 -0.1497 0.1682 C 0 0 -6.8067 0.6143 0.2724 C 0 0 -6.5483 1.8080 -0.3565 C 0 0 -1.8247 -3.0535 0.0976 H 0 0 -0.2419 -3.6795 -0.2168 H 0 0 1.0873 3.1539 -4.1391 H 0 0 1.9811 1.7088 -3.7022 H 0 0 4.3031 -2.0419 1.2399 H 0 0 3.1161 -2.6924 0.1172 H 0 0 3.4759 1.4690 0.4223 H 0 0 4.9266 0.5895 0.9091 H 0 0 4.0381 -0.0954 2.9199 H 0 0 3.1761 1.4107 2.7647 H 0 0 2.4628 -2.4189 2.6779 H 0 0 1.2982 -2.1187 1.3802 H 0 0 4.4763 0.3290 -1.5373 H 0 0 4.9974 -1.3066 -1.1470 H 0 0 2.8225 -2.1781 -2.1593 H 0 0 3.7825 -1.2502 -3.2866 H 0 0 -0.0699 -1.6856 3.2541 H 0 0 -0.9910 3.0550 2.1625 H 0 0 -2.3036 -0.8006 3.5904 H 0 0 -0.7618 2.5191 -3.0817 H 0 0 -5.4552 -1.1469 0.5530 H 0 0 -7.7340 0.3287 0.7473 H 0 0 -7.1308 2.6998 -0.5358 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 117 > 5.16695 > 89.34082 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.0725 0.1742 6.6793 I 0 0 -0.1728 -2.4587 3.0694 F 0 0 -4.8062 2.4517 -1.3209 O 0 0 3.0351 -0.1458 -0.0611 N 0 0 1.6207 -0.2757 2.4215 N 0 0 2.4152 0.1805 -2.9177 N 0 0 -1.3713 -0.4932 -1.8778 N 0 0 0.7584 -1.3301 -2.2449 N 0 0 -2.2432 1.4455 -2.3847 N 0 0 -2.5984 -0.5504 -1.3298 N 0 0 -0.8627 -2.6972 -1.2101 N 0 0 1.3840 2.2244 -4.7027 N 0 0 2.8517 -1.4533 0.5683 C 0 0 3.3973 0.8008 0.9915 C 0 0 2.2371 0.9847 1.9718 C 0 0 1.6529 -1.4299 1.5134 C 0 0 4.0417 -0.1882 -1.1314 C 0 0 0.5823 -0.1970 3.3771 C 0 0 3.4572 -0.7310 -2.4466 C 0 0 -0.2842 -1.2711 3.6839 C 0 0 0.3359 0.9870 4.1094 C 0 0 -1.3204 -1.1742 4.6221 C 0 0 -0.6988 1.1000 5.0509 C 0 0 1.1685 -0.1214 -2.7801 C 0 0 -1.5279 0.0163 5.3016 C 0 0 0.0846 0.8547 -3.1397 C 0 0 -1.1716 0.6960 -2.5185 C 0 0 -0.4457 -1.5255 -1.7869 C 0 0 0.2790 1.8704 -3.9951 C 0 0 -3.0800 0.6640 -1.6269 C 0 0 -4.3810 1.1632 -1.1507 C 0 0 -5.3391 0.4480 -0.4572 C 0 0 -6.3971 1.3510 -0.1836 C 0 0 -6.0209 2.5571 -0.7241 C 0 0 -1.8066 -2.8166 -0.8577 H 0 0 -0.2312 -3.4853 -1.1153 H 0 0 1.3472 3.0272 -5.3178 H 0 0 2.2362 1.6846 -4.6188 H 0 0 3.7534 -1.7498 1.1221 H 0 0 2.6760 -2.2370 -0.1781 H 0 0 3.6293 1.7845 0.5640 H 0 0 4.2968 0.4686 1.5278 H 0 0 2.6497 1.5341 2.8270 H 0 0 1.4685 1.6082 1.4952 H 0 0 1.7135 -2.3632 2.0833 H 0 0 0.7307 -1.4385 0.9205 H 0 0 4.4070 0.8262 -1.3389 H 0 0 4.9180 -0.7777 -0.8341 H 0 0 3.1271 -1.7689 -2.3460 H 0 0 4.2519 -0.7475 -3.2008 H 0 0 0.9375 1.8804 3.9619 H 0 0 -1.9516 -2.0424 4.7945 H 0 0 -0.8343 2.0473 5.5662 H 0 0 -0.5314 2.5595 -4.2207 H 0 0 -5.2876 -0.5948 -0.1724 H 0 0 -7.3144 1.1506 0.3497 H 0 0 -6.4786 3.5355 -0.7624 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 118 > 5.28026 > 89.45413 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.3059 -0.0868 5.8178 I 0 0 1.8072 -1.2464 4.7337 F 0 0 -5.2438 2.4194 -1.7847 O 0 0 3.5828 -0.0898 -0.0086 N 0 0 1.8759 0.0886 2.2426 N 0 0 2.0769 -0.1368 -2.8702 N 0 0 -1.6687 -0.4099 -1.5076 N 0 0 0.4171 -1.3770 -1.7924 N 0 0 -2.5577 1.3638 -2.4225 N 0 0 -2.8848 -0.3428 -0.9370 N 0 0 -1.1599 -2.4166 -0.3812 N 0 0 1.0476 1.6754 -4.8702 N 0 0 2.6107 1.0007 0.1046 C 0 0 3.1392 -1.3019 0.6875 C 0 0 2.8095 -1.0312 2.1613 C 0 0 2.3036 1.3138 1.5702 C 0 0 4.0406 -0.3387 -1.3836 C 0 0 0.7500 0.0587 3.0458 C 0 0 3.0979 -1.0526 -2.3674 C 0 0 0.7077 -0.6319 4.2691 C 0 0 -0.4359 0.7124 2.6594 C 0 0 -0.4383 -0.6786 5.0671 C 0 0 -1.5947 0.6744 3.4445 C 0 0 0.8310 -0.3259 -2.5918 C 0 0 -1.5906 -0.0236 4.6478 C 0 0 -0.2360 0.6260 -3.0621 C 0 0 -1.4799 0.6102 -2.3954 C 0 0 -0.7574 -1.4210 -1.2325 C 0 0 -0.0398 1.4830 -4.0769 C 0 0 -3.3908 0.7548 -1.5154 C 0 0 -4.7332 1.2847 -1.2193 C 0 0 -5.6629 0.7409 -0.3537 C 0 0 -6.7974 1.5871 -0.3948 C 0 0 -6.4909 2.5934 -1.2780 C 0 0 -2.0830 -2.4232 0.0403 H 0 0 -0.5359 -3.1789 -0.1400 H 0 0 1.0139 2.3683 -5.6073 H 0 0 1.8822 1.1193 -4.7324 H 0 0 3.0047 1.9080 -0.3679 H 0 0 1.6703 0.7502 -0.3903 H 0 0 3.9227 -2.0679 0.6450 H 0 0 2.2462 -1.7205 0.2108 H 0 0 3.7205 -0.7948 2.7244 H 0 0 2.3877 -1.9535 2.5769 H 0 0 3.2025 1.6985 2.0696 H 0 0 1.5597 2.1163 1.6197 H 0 0 4.9485 -0.9518 -1.3062 H 0 0 4.3786 0.6081 -1.8255 H 0 0 2.7079 -1.9855 -1.9491 H 0 0 3.6955 -1.3634 -3.2337 H 0 0 -0.4887 1.2441 1.7110 H 0 0 -0.4045 -1.2241 6.0061 H 0 0 -2.4842 1.1901 3.0916 H 0 0 -0.8341 2.1589 -4.3835 H 0 0 -5.5462 -0.1568 0.2377 H 0 0 -7.7222 1.4760 0.1526 H 0 0 -7.0238 3.4618 -1.6368 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 119 > 5.37159 > 89.54546 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.3581 0.5465 7.4956 I 0 0 3.3499 -1.1387 5.5870 F 0 0 -5.9295 2.2524 -2.8315 O 0 0 3.0269 -1.0969 0.3229 N 0 0 3.0270 -0.0822 3.0066 N 0 0 1.6254 0.1310 -2.2939 N 0 0 -2.2834 -0.4992 -2.9551 N 0 0 -0.1142 -1.3083 -2.8743 N 0 0 -3.0601 1.5353 -2.7826 N 0 0 -3.6147 -0.6647 -3.0537 N 0 0 -1.8962 -2.8051 -3.2517 N 0 0 1.0663 2.9229 -2.5348 N 0 0 2.4800 0.2364 0.6371 C 0 0 2.9211 -1.9916 1.4959 C 0 0 3.6009 -1.4019 2.7370 C 0 0 3.1418 0.8431 1.8811 C 0 0 2.3503 -1.7336 -0.8273 C 0 0 2.0578 0.0675 3.9919 C 0 0 2.5224 -1.0179 -2.1757 C 0 0 2.2161 -0.4917 5.2734 C 0 0 0.8734 0.7972 3.7803 C 0 0 1.2530 -0.3655 6.2778 C 0 0 -0.1041 0.9344 4.7744 C 0 0 0.3876 -0.0447 -2.6141 C 0 0 0.0887 0.3479 6.0207 C 0 0 -0.5805 1.1069 -2.6861 C 0 0 -1.9579 0.8170 -2.7952 C 0 0 -1.3832 -1.5543 -3.0251 C 0 0 -0.1802 2.3887 -2.6362 C 0 0 -4.0511 0.5961 -2.9334 C 0 0 -5.4765 0.9686 -2.9530 C 0 0 -6.5516 0.1110 -3.0915 C 0 0 -7.7176 0.9126 -3.0518 C 0 0 -7.2843 2.2061 -2.8895 C 0 0 -2.8922 -2.9652 -3.3635 H 0 0 -1.2895 -3.6161 -3.3085 H 0 0 1.1822 3.9284 -2.5238 H 0 0 1.8755 2.3173 -2.4832 H 0 0 2.6752 0.9286 -0.1874 H 0 0 1.3933 0.1794 0.7782 H 0 0 3.4020 -2.9514 1.2712 H 0 0 1.8659 -2.1980 1.7232 H 0 0 4.6781 -1.2946 2.5564 H 0 0 3.4921 -2.1066 3.5670 H 0 0 4.2076 1.0090 1.6751 H 0 0 2.7291 1.8332 2.1051 H 0 0 1.2868 -1.8877 -0.6042 H 0 0 2.7904 -2.7312 -0.9576 H 0 0 2.3631 -1.7270 -2.9982 H 0 0 3.5560 -0.6690 -2.2880 H 0 0 0.6672 1.2615 2.8190 H 0 0 1.4401 -0.8219 7.2459 H 0 0 -1.0048 1.4996 4.5469 H 0 0 -0.9121 3.1913 -2.6837 H 0 0 -6.5069 -0.9632 -3.2070 H 0 0 -8.7450 0.5878 -3.1288 H 0 0 -7.7895 3.1565 -2.8023 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 120 > 5.45903 > 89.6329 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.3293 0.5862 7.8231 I 0 0 0.4101 1.3397 2.8263 F 0 0 -6.3911 -0.1838 -3.2882 O 0 0 3.0228 -1.0890 0.4940 N 0 0 2.8752 -0.0623 3.1647 N 0 0 1.6933 0.0628 -2.1948 N 0 0 -2.1805 -0.6481 -2.9768 N 0 0 -0.0022 -1.4187 -2.8001 N 0 0 -2.9929 1.3777 -2.8827 N 0 0 -3.5052 -0.8369 -3.1194 N 0 0 -1.7464 -2.9551 -3.1914 N 0 0 1.0911 2.8441 -2.5155 N 0 0 2.4048 0.2189 0.7832 C 0 0 2.9329 -1.9826 1.6702 C 0 0 3.5307 -1.3502 2.9336 C 0 0 2.9971 0.8619 2.0419 C 0 0 2.4012 -1.7614 -0.6671 C 0 0 1.9302 0.0819 4.1700 C 0 0 2.6067 -1.0653 -2.0206 C 0 0 0.7282 0.7946 4.0104 C 0 0 2.1450 -0.4786 5.4452 C 0 0 -0.2066 0.9413 5.0404 C 0 0 1.2212 -0.3409 6.4895 C 0 0 0.4704 -0.1414 -2.5540 C 0 0 0.0455 0.3708 6.2816 C 0 0 -0.5132 0.9914 -2.6855 C 0 0 -1.8803 0.6765 -2.8390 C 0 0 -1.2619 -1.6899 -2.9854 C 0 0 -0.1393 2.2813 -2.6486 C 0 0 -3.9637 0.4197 -3.0453 C 0 0 -5.3991 0.7419 -3.1235 C 0 0 -5.9539 2.0045 -3.0376 C 0 0 -7.3554 1.8400 -3.1559 C 0 0 -7.5690 0.4912 -3.3073 C 0 0 -2.7365 -3.1384 -3.3194 H 0 0 -1.1233 -3.7553 -3.2100 H 0 0 1.1851 3.8519 -2.5259 H 0 0 1.9104 2.2581 -2.4149 H 0 0 2.5905 0.9147 -0.0402 H 0 0 1.3192 0.1096 0.8952 H 0 0 3.4783 -2.9122 1.4664 H 0 0 1.8855 -2.2510 1.8637 H 0 0 4.6073 -1.1873 2.7955 H 0 0 3.4240 -2.0526 3.7665 H 0 0 4.0629 1.0674 1.8735 H 0 0 2.5441 1.8389 2.2414 H 0 0 1.3343 -1.9372 -0.4795 H 0 0 2.8678 -2.7506 -0.7650 H 0 0 2.4907 -1.7915 -2.8350 H 0 0 3.6371 -0.6984 -2.1012 H 0 0 3.0660 -1.0165 5.6623 H 0 0 -1.1191 1.4987 4.8470 H 0 0 1.4485 -0.7901 7.4529 H 0 0 -0.8843 3.0679 -2.7393 H 0 0 -5.4197 2.9351 -2.9040 H 0 0 -8.1133 2.6095 -3.1332 H 0 0 -8.4539 -0.1158 -3.4331 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 121 > 5.47448 > 89.64835 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.5524 -1.4768 7.3915 I 0 0 4.1860 -0.7977 4.9934 F 0 0 -6.4552 1.6801 -2.3031 O 0 0 3.2903 -0.0269 -0.1302 N 0 0 3.1801 0.4160 2.6728 N 0 0 0.6813 -1.4197 -1.0178 N 0 0 -2.1660 0.3924 -3.2104 N 0 0 -0.0261 -0.4767 -3.0267 N 0 0 -3.7952 0.5076 -1.7602 N 0 0 -3.1512 1.0000 -3.8963 N 0 0 -0.7171 0.4813 -5.0662 N 0 0 -1.1850 -1.4394 1.1273 N 0 0 3.6595 -1.0922 0.8093 C 0 0 2.2933 0.8888 0.4382 C 0 0 2.8033 1.4902 1.7525 C 0 0 4.1806 -0.5086 2.1309 C 0 0 2.9467 -0.5114 -1.4740 C 0 0 2.3495 0.0085 3.7098 C 0 0 1.9840 -1.7003 -1.6121 C 0 0 2.8610 -0.6260 4.8567 C 0 0 0.9581 0.2178 3.6892 C 0 0 2.0477 -1.0547 5.9091 C 0 0 0.1263 -0.2077 4.7329 C 0 0 -0.2425 -0.8448 -1.7107 C 0 0 0.6756 -0.8464 5.8395 C 0 0 -1.5947 -0.5356 -1.1207 C 0 0 -2.5556 0.1019 -1.9350 C 0 0 -0.9232 0.1130 -3.7622 C 0 0 -1.9139 -0.8393 0.1488 C 0 0 -4.1249 1.0515 -2.9778 C 0 0 -5.4515 1.6412 -3.2302 C 0 0 -5.8828 2.2318 -4.4029 C 0 0 -7.2170 2.6502 -4.1786 C 0 0 -7.5171 2.2914 -2.8870 C 0 0 -1.4366 0.9397 -5.6159 H 0 0 0.1703 0.3033 -5.5240 H 0 0 -1.5932 -1.5799 2.0427 H 0 0 -0.2319 -1.7279 0.9465 H 0 0 2.7994 -1.7390 1.0232 H 0 0 4.4480 -1.7178 0.3746 H 0 0 2.0960 1.7111 -0.2595 H 0 0 1.3445 0.3764 0.6204 H 0 0 3.6926 2.1019 1.5499 H 0 0 2.0659 2.1765 2.1844 H 0 0 4.4250 -1.3336 2.8072 H 0 0 5.1140 0.0404 1.9533 H 0 0 3.8887 -0.8078 -1.9540 H 0 0 2.5797 0.3285 -2.0777 H 0 0 2.4020 -2.5856 -1.1198 H 0 0 1.8978 -1.9827 -2.6688 H 0 0 0.4783 0.7004 2.8409 H 0 0 2.5071 -1.5357 6.7682 H 0 0 -0.9434 -0.0306 4.6550 H 0 0 -2.8998 -0.5970 0.5371 H 0 0 -5.3117 2.3510 -5.3135 H 0 0 -7.8758 3.1510 -4.8731 H 0 0 -8.3957 2.3949 -2.2671 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 122 > 5.60946 > 89.78333 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 3.3251 1.1492 8.3053 I 0 0 2.8553 -2.3676 4.3052 F 0 0 9.6805 -10.6677 -1.6194 O 0 0 4.0246 -1.5364 -0.5119 N 0 0 3.8892 -0.6615 2.2834 N 0 0 6.5478 -3.1153 -1.7473 N 0 0 7.6591 -6.9697 -2.0858 N 0 0 6.1800 -5.2577 -2.5831 N 0 0 9.5317 -6.9658 -0.9616 N 0 0 8.0535 -8.2546 -2.1346 N 0 0 5.7426 -7.4335 -3.3760 N 0 0 8.9843 -2.6891 -0.3384 N 0 0 3.4104 -0.2679 -0.0938 C 0 0 4.7477 -2.2048 0.5740 C 0 0 4.0211 -2.0717 1.9163 C 0 0 3.9766 0.3225 1.2030 C 0 0 4.8203 -1.3815 -1.7398 C 0 0 3.7599 -0.2698 3.6113 C 0 0 5.2818 -2.7104 -2.3571 C 0 0 3.2638 -1.1262 4.6131 C 0 0 4.1206 1.0241 4.0380 C 0 0 3.1359 -0.7346 5.9496 C 0 0 3.9992 1.4341 5.3723 C 0 0 6.9367 -4.3404 -1.8752 C 0 0 3.5073 0.5501 6.3254 C 0 0 8.2207 -4.8349 -1.2595 C 0 0 8.5432 -6.2047 -1.3813 C 0 0 6.4959 -6.5152 -2.6913 C 0 0 9.0604 -4.0218 -0.5963 C 0 0 9.1960 -8.2106 -1.4369 C 0 0 10.0154 -9.4110 -1.1986 C 0 0 11.2203 -9.4543 -0.5254 C 0 0 11.6422 -10.8060 -0.5366 C 0 0 10.6697 -11.5031 -1.2121 C 0 0 4.8823 -7.1604 -3.8383 H 0 0 6.0129 -8.4095 -3.4422 H 0 0 8.1911 -2.1522 -0.6658 H 0 0 9.7219 -2.2364 0.1867 H 0 0 3.4588 0.4927 -0.8833 H 0 0 2.3411 -0.4666 0.0573 H 0 0 5.7595 -1.7903 0.6772 H 0 0 4.8471 -3.2725 0.3496 H 0 0 4.6126 -2.6138 2.6642 H 0 0 3.0300 -2.5380 1.8581 H 0 0 5.0196 0.6315 1.0625 H 0 0 3.3859 1.2174 1.4344 H 0 0 4.1814 -0.9020 -2.4928 H 0 0 5.6751 -0.7145 -1.5693 H 0 0 4.4937 -3.4645 -2.2430 H 0 0 5.4458 -2.5566 -3.4307 H 0 0 4.5297 1.7473 3.3352 H 0 0 2.7406 -1.4449 6.6706 H 0 0 4.2991 2.4445 5.6388 H 0 0 9.9762 -4.4172 -0.1640 H 0 0 11.7390 -8.6166 -0.0787 H 0 0 12.5421 -11.2189 -0.1046 H 0 0 10.5404 -12.5432 -1.4736 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 123 > 5.70082 > 89.87469 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.0710 -1.9116 7.2701 I 0 0 3.6608 -0.5415 3.6935 F 0 0 12.1792 -0.2638 -5.8475 O 0 0 2.6005 0.7707 -1.1406 N 0 0 1.8514 -0.0019 1.5693 N 0 0 5.5685 2.8789 -2.1854 N 0 0 8.7028 0.8309 -3.6707 N 0 0 6.8408 0.9301 -2.2967 N 0 0 9.5908 2.3282 -4.9897 N 0 0 9.7614 0.1910 -4.1997 N 0 0 8.1010 -1.0585 -2.3982 N 0 0 6.4398 5.0742 -3.7808 N 0 0 1.7601 1.6048 -0.2843 C 0 0 3.1829 -0.3901 -0.4658 C 0 0 3.1948 -0.2908 1.0638 C 0 0 0.9484 0.7564 0.6992 C 0 0 3.5415 1.5265 -1.9688 C 0 0 1.4390 -0.4191 2.8298 C 0 0 4.6864 2.2192 -1.2189 C 0 0 2.3404 -0.7064 3.8721 C 0 0 0.0732 -0.5787 3.1402 C 0 0 1.9231 -1.1319 5.1372 C 0 0 -0.3632 -1.0044 4.4016 C 0 0 6.5819 2.2387 -2.6662 C 0 0 0.5665 -1.2811 5.3970 C 0 0 7.5255 2.8733 -3.6561 C 0 0 8.6054 2.1067 -4.1460 C 0 0 7.8407 0.2378 -2.7591 C 0 0 7.3759 4.1371 -4.0874 C 0 0 10.2749 1.1369 -4.9966 C 0 0 11.4792 0.9097 -5.8135 C 0 0 12.0755 1.8291 -6.6548 C 0 0 13.1961 1.1831 -7.2310 C 0 0 13.2145 -0.0871 -6.7076 C 0 0 8.8893 -1.5741 -2.7758 H 0 0 7.5058 -1.5444 -1.7361 H 0 0 6.4865 5.9892 -4.2112 H 0 0 5.6993 4.8576 -3.1259 H 0 0 1.0708 2.1869 -0.9068 H 0 0 2.3601 2.3188 0.2924 H 0 0 4.1945 -0.6136 -0.8264 H 0 0 2.5753 -1.2604 -0.7472 H 0 0 3.8898 0.4915 1.3913 H 0 0 3.5585 -1.2525 1.4457 H 0 0 0.3242 1.4410 1.2868 H 0 0 0.2848 0.0701 0.1585 H 0 0 3.9568 0.8475 -2.7251 H 0 0 2.9865 2.2771 -2.5472 H 0 0 5.2333 1.5266 -0.5698 H 0 0 4.2908 2.9983 -0.5587 H 0 0 -0.6923 -0.3912 2.3896 H 0 0 2.6720 -1.3316 5.8988 H 0 0 -1.4303 -1.1139 4.5769 H 0 0 8.0792 4.5566 -4.8022 H 0 0 11.7478 2.8437 -6.8355 H 0 0 13.9010 1.5938 -7.9391 H 0 0 13.8637 -0.9403 -6.8390 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 124 > 5.71795 > 89.89182 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.6681 6.0988 6.1355 I 0 0 1.0747 1.6038 3.3038 F 0 0 5.8706 6.2463 5.5773 O 0 0 4.2050 1.1197 -0.7243 N 0 0 2.7049 2.4186 1.1047 N 0 0 7.1012 1.4664 -0.8591 N 0 0 6.5513 3.2240 2.6861 N 0 0 6.5562 1.2956 1.4059 N 0 0 7.3406 5.2176 2.2692 N 0 0 6.2112 3.9266 3.7805 N 0 0 5.6453 1.2416 3.5803 N 0 0 9.0093 3.5654 -1.4214 N 0 0 3.2026 2.0010 -1.3014 C 0 0 3.5909 0.2393 0.2697 C 0 0 2.5747 0.9607 1.1755 C 0 0 2.8598 3.0335 -0.2230 C 0 0 5.0457 0.4198 -1.6918 C 0 0 2.4359 3.2313 2.2061 C 0 0 6.4496 0.1759 -1.1121 C 0 0 1.6660 2.8090 3.3067 C 0 0 2.9471 4.5433 2.2914 C 0 0 1.4387 3.6156 4.4272 C 0 0 2.7294 5.3652 3.4051 C 0 0 7.1045 1.9706 0.3299 C 0 0 1.9796 4.8938 4.4746 C 0 0 7.6465 3.3478 0.6057 C 0 0 7.2326 3.9968 1.7899 C 0 0 6.2509 1.8784 2.5288 C 0 0 8.4784 3.9769 -0.2394 C 0 0 6.6920 5.1394 3.4787 C 0 0 6.5176 6.2949 4.3744 C 0 0 6.9606 7.5817 4.1383 C 0 0 6.5628 8.3572 5.2543 C 0 0 5.9041 7.4983 6.1003 C 0 0 5.4141 1.7260 4.4416 H 0 0 5.3967 0.2601 3.5213 H 0 0 9.6305 4.1794 -1.9329 H 0 0 8.7831 2.6498 -1.7887 H 0 0 3.5841 2.5415 -2.1760 H 0 0 2.3137 1.4459 -1.6266 H 0 0 3.0789 -0.6048 -0.2113 H 0 0 4.3683 -0.2011 0.9033 H 0 0 2.7458 0.5899 2.1926 H 0 0 1.5545 0.6841 0.8825 H 0 0 3.6795 3.7615 -0.2071 H 0 0 1.9413 3.5622 -0.5041 H 0 0 4.5915 -0.5249 -2.0135 H 0 0 5.1713 1.0297 -2.5959 H 0 0 6.4200 -0.4786 -0.2341 H 0 0 7.0489 -0.3571 -1.8594 H 0 0 3.5646 4.9580 1.4985 H 0 0 0.8347 3.2250 5.2417 H 0 0 3.1643 6.3613 3.4134 H 0 0 8.8388 4.9762 -0.0096 H 0 0 7.5027 7.9267 3.2686 H 0 0 6.7353 9.4109 5.4193 H 0 0 5.4257 7.6163 7.0616 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 125 > 5.7378 > 89.91167 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.2723 0.4084 4.4378 I 0 0 0.4790 -1.9781 3.8853 F 0 0 -5.0181 0.5227 0.3001 O 0 0 3.2493 -0.4162 -0.1300 N 0 0 1.4764 -0.2002 1.8867 N 0 0 2.4151 -0.1219 -2.9025 N 0 0 -1.2505 -0.4948 -1.3494 N 0 0 0.7907 -1.4493 -1.8767 N 0 0 -2.1393 1.4055 -1.9572 N 0 0 -2.4245 -0.4789 -0.6948 N 0 0 -0.7270 -2.6353 -0.5165 N 0 0 1.3235 1.9671 -4.5683 N 0 0 3.5496 0.6587 0.8023 C 0 0 3.0281 -1.6668 0.5963 C 0 0 2.1786 -1.4862 1.8685 C 0 0 2.2351 1.0031 1.5103 C 0 0 4.1772 -0.5419 -1.2507 C 0 0 0.2246 -0.0593 2.4857 C 0 0 3.4508 -1.0788 -2.4960 C 0 0 -0.2788 -0.9632 3.4404 C 0 0 -0.6345 1.0069 2.1471 C 0 0 -1.5534 -0.8391 4.0038 C 0 0 -1.9140 1.1473 2.7013 C 0 0 1.1833 -0.3160 -2.5661 C 0 0 -2.3719 0.2170 3.6252 C 0 0 0.1135 0.7057 -2.8474 C 0 0 -1.0877 0.6288 -2.1082 C 0 0 -0.3506 -1.5469 -1.2592 C 0 0 0.2757 1.6883 -3.7477 C 0 0 -2.9269 0.7018 -1.0774 C 0 0 -4.2169 1.2022 -0.5744 C 0 0 -4.8000 2.4135 -0.8915 C 0 0 -6.0183 2.4762 -0.1725 C 0 0 -6.1039 1.3020 0.5358 C 0 0 -1.6222 -2.6779 -0.0405 H 0 0 -0.1080 -3.4314 -0.4082 H 0 0 1.2710 2.7581 -5.1977 H 0 0 2.1511 1.3848 -4.5517 H 0 0 4.3291 0.3678 1.5178 H 0 0 3.9029 1.5619 0.2898 H 0 0 2.5263 -2.3895 -0.0558 H 0 0 3.9805 -2.1308 0.8848 H 0 0 1.4779 -2.3285 1.8986 H 0 0 2.8205 -1.5490 2.7559 H 0 0 2.4479 1.6086 2.3996 H 0 0 1.6502 1.6163 0.8149 H 0 0 5.0332 -1.1790 -0.9985 H 0 0 4.5870 0.4415 -1.5153 H 0 0 3.0713 -2.0944 -2.3389 H 0 0 4.1730 -1.1556 -3.3172 H 0 0 -0.3436 1.7500 1.4088 H 0 0 -1.8779 -1.5739 4.7359 H 0 0 -2.5319 1.9842 2.3863 H 0 0 -0.5154 2.4148 -3.9130 H 0 0 -4.3995 3.1661 -1.5567 H 0 0 -6.7422 3.2782 -0.1715 H 0 0 -6.8344 0.8915 1.2175 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 126 > 5.74145 > 89.91532 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.5545 0.9396 7.9307 I 0 0 1.7031 -2.1357 4.1844 F 0 0 -5.9803 2.2427 -2.5575 O 0 0 3.1190 -1.0341 0.2793 N 0 0 3.2038 -0.0383 2.9628 N 0 0 1.5956 0.1542 -2.2851 N 0 0 -2.3351 -0.5004 -2.7843 N 0 0 -0.1621 -1.3046 -2.7451 N 0 0 -3.1096 1.5367 -2.6282 N 0 0 -3.6679 -0.6688 -2.8494 N 0 0 -1.9494 -2.8142 -3.0185 N 0 0 1.0182 2.9350 -2.5381 N 0 0 2.5232 0.2659 0.6391 C 0 0 3.1337 -1.9447 1.4451 C 0 0 3.8382 -1.3138 2.6476 C 0 0 3.2093 0.9123 1.8525 C 0 0 2.4082 -1.6929 -0.8364 C 0 0 2.3689 0.1533 4.0528 C 0 0 2.5081 -0.9843 -2.1951 C 0 0 1.6498 -0.8852 4.6704 C 0 0 2.2066 1.4332 4.6196 C 0 0 0.8150 -0.6735 5.7727 C 0 0 1.3797 1.6632 5.7261 C 0 0 0.3453 -0.0334 -2.5427 C 0 0 0.6825 0.6057 6.2978 C 0 0 -0.6280 1.1132 -2.5977 C 0 0 -2.0072 0.8191 -2.6615 C 0 0 -1.4350 -1.5555 -2.8482 C 0 0 -0.2294 2.3961 -2.5865 C 0 0 -4.1029 0.5938 -2.7406 C 0 0 -5.5296 0.9646 -2.7328 C 0 0 -6.6079 0.1142 -2.8921 C 0 0 -7.7729 0.9154 -2.8113 C 0 0 -7.3361 2.2009 -2.6051 C 0 0 -2.9462 -2.9847 -3.0942 H 0 0 -1.3403 -3.6235 -3.0662 H 0 0 1.1309 3.9409 -2.5649 H 0 0 1.8314 2.3328 -2.5038 H 0 0 2.6295 0.9745 -0.1882 H 0 0 1.4513 0.1512 0.8501 H 0 0 3.6678 -2.8659 1.1839 H 0 0 2.1095 -2.2267 1.7204 H 0 0 4.8905 -1.1295 2.3936 H 0 0 3.8603 -2.0015 3.4990 H 0 0 4.2464 1.1682 1.6008 H 0 0 2.6985 1.8550 2.0773 H 0 0 1.3597 -1.8713 -0.5672 H 0 0 2.8656 -2.6797 -0.9849 H 0 0 2.3176 -1.7017 -3.0036 H 0 0 3.5320 -0.6261 -2.3574 H 0 0 2.7518 2.2867 4.2187 H 0 0 0.2764 -1.5189 6.1929 H 0 0 1.2990 2.6730 6.1186 H 0 0 -0.9614 3.1983 -2.6252 H 0 0 -6.5697 -0.9547 -3.0498 H 0 0 -8.8018 0.5958 -2.8928 H 0 0 -7.8374 3.1491 -2.4809 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 127 > 5.76614 > 89.94001 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.2897 -0.8896 2.4813 I 0 0 -0.0841 -2.7656 -0.2312 F 0 0 -5.3983 2.5301 0.2695 O 0 0 4.2235 -1.2690 -0.1283 N 0 0 1.8966 -1.6146 1.4693 N 0 0 2.2183 0.4351 -1.8512 N 0 0 -1.2658 1.8511 -0.4186 N 0 0 1.0501 1.8451 -0.4112 N 0 0 -2.6963 0.7516 -1.6492 N 0 0 -2.4583 2.2770 0.0350 N 0 0 -0.1101 3.2277 1.1037 N 0 0 0.6722 -1.1274 -3.6588 N 0 0 4.2172 -0.7582 1.2397 C 0 0 3.2275 -2.2970 -0.4299 C 0 0 2.4880 -2.7797 0.8186 C 0 0 2.8253 -0.5471 1.8537 C 0 0 4.4627 -0.2892 -1.1868 C 0 0 0.5319 -1.4511 1.6645 C 0 0 3.4837 0.8906 -1.2873 C 0 0 -0.4429 -2.0515 0.8469 C 0 0 0.0372 -0.6421 2.7083 C 0 0 -1.8157 -1.8945 1.0655 C 0 0 -1.3334 -0.4723 2.9419 C 0 0 1.0958 0.8971 -1.4170 C 0 0 -2.2570 -1.1094 2.1227 C 0 0 -0.2219 0.4240 -1.9764 C 0 0 -1.4138 0.9420 -1.4254 C 0 0 -0.0582 2.3067 0.0905 C 0 0 -0.3027 -0.4776 -2.9693 C 0 0 -3.3020 1.5842 -0.7404 C 0 0 -4.7643 1.7015 -0.6133 C 0 0 -5.7020 0.9957 -1.3420 C 0 0 -6.9726 1.4138 -0.8780 C 0 0 -6.7327 2.3478 0.1007 C 0 0 -0.9903 3.5673 1.4775 H 0 0 0.7399 3.5942 1.5184 H 0 0 1.6464 -0.9559 -3.4447 H 0 0 0.4197 -1.7855 -4.3851 H 0 0 4.7508 -1.4930 1.8580 H 0 0 4.8094 0.1606 1.3335 H 0 0 2.4822 -1.9401 -1.1468 H 0 0 3.7322 -3.1475 -0.9021 H 0 0 3.1881 -3.2632 1.5129 H 0 0 1.7664 -3.5598 0.5616 H 0 0 2.4347 0.4210 1.5244 H 0 0 2.9294 -0.5131 2.9447 H 0 0 4.5199 -0.8048 -2.1546 H 0 0 5.4659 0.1270 -1.0262 H 0 0 3.3935 1.3933 -0.3204 H 0 0 3.9105 1.6279 -1.9779 H 0 0 0.7194 -0.1364 3.3886 H 0 0 -2.5144 -2.3856 0.3936 H 0 0 -1.6493 0.1538 3.7723 H 0 0 -1.2737 -0.7952 -3.3407 H 0 0 -5.5012 0.2637 -2.1122 H 0 0 -7.9414 1.0749 -1.2154 H 0 0 -7.3699 2.9421 0.7392 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 128 > 5.81775 > 89.99162 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.5084 0.4316 4.6531 I 0 0 -0.0370 -2.1704 3.3569 F 0 0 -4.8375 0.2674 0.3140 O 0 0 3.0998 -0.1994 -0.1018 N 0 0 1.2423 0.0262 1.9978 N 0 0 2.5492 -0.0043 -2.8824 N 0 0 -1.1303 -0.6352 -1.5301 N 0 0 0.9304 -1.5147 -2.1166 N 0 0 -2.0238 1.3123 -1.9575 N 0 0 -2.2873 -0.6696 -0.8469 N 0 0 -0.6150 -2.8578 -0.9422 N 0 0 1.3771 2.0052 -4.6438 N 0 0 3.0547 -1.3184 0.8289 C 0 0 3.1176 1.0372 0.6639 C 0 0 1.7408 1.2163 1.2917 C 0 0 1.7655 -1.3058 1.6532 C 0 0 4.1749 -0.3068 -1.0888 C 0 0 -0.0270 0.1089 2.6126 C 0 0 3.6079 -0.8947 -2.3934 C 0 0 -0.6481 -0.9800 3.2610 C 0 0 -0.7757 1.3086 2.6169 C 0 0 -1.9194 -0.8976 3.8427 C 0 0 -2.0512 1.4070 3.1916 C 0 0 1.3104 -0.3054 -2.6740 C 0 0 -2.6209 0.2987 3.8013 C 0 0 0.2068 0.6783 -2.9497 C 0 0 -0.9814 0.5467 -2.1983 C 0 0 -0.2257 -1.6888 -1.5425 C 0 0 0.3362 1.6809 -3.8317 C 0 0 -2.7880 0.5443 -1.1105 C 0 0 -4.0521 1.0139 -0.5191 C 0 0 -4.6225 2.2587 -0.7013 C 0 0 -5.8171 2.2713 0.0588 C 0 0 -5.9026 1.0366 0.6550 C 0 0 -1.5219 -2.9586 -0.4982 H 0 0 0.0035 -3.6613 -0.9167 H 0 0 1.3036 2.8069 -5.2574 H 0 0 2.2245 1.4520 -4.6291 H 0 0 3.1060 -2.2752 0.2944 H 0 0 3.9227 -1.2948 1.5020 H 0 0 3.3008 1.9035 0.0162 H 0 0 3.9057 1.0337 1.4276 H 0 0 1.0361 1.4805 0.4909 H 0 0 1.8063 2.0645 1.9843 H 0 0 1.0007 -1.8483 1.0873 H 0 0 1.9755 -1.8701 2.5688 H 0 0 5.0131 -0.9125 -0.7240 H 0 0 4.5881 0.6822 -1.3264 H 0 0 3.2830 -1.9314 -2.2517 H 0 0 4.4029 -0.9245 -3.1471 H 0 0 -0.3958 2.2157 2.1526 H 0 0 -2.3346 -1.7813 4.3203 H 0 0 -2.5740 2.3590 3.1454 H 0 0 -0.4791 2.3828 -3.9860 H 0 0 -4.2292 3.0648 -1.3052 H 0 0 -6.5261 3.0804 0.1579 H 0 0 -6.6205 0.5742 1.3165 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 129 > 5.95292 > 90.12679 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.1073 -0.3771 2.9134 I 0 0 0.1681 -2.8284 0.8504 F 0 0 -5.7314 0.4074 -0.9899 O 0 0 4.3206 -1.0559 0.0933 N 0 0 2.0866 -0.9652 1.8523 N 0 0 2.0800 -0.1738 -1.8989 N 0 0 -1.3451 1.6792 -0.8851 N 0 0 0.9586 1.7126 -1.1186 N 0 0 -2.8131 0.1428 -1.3882 N 0 0 -2.5154 2.2397 -0.5316 N 0 0 -0.1439 3.5981 -0.2344 N 0 0 0.4672 -2.3511 -2.7818 N 0 0 4.3121 -0.0847 1.1838 C 0 0 3.4141 -2.1940 0.2490 C 0 0 2.7641 -2.2395 1.6325 C 0 0 2.9258 0.2346 1.7636 C 0 0 4.4231 -0.5135 -1.2608 C 0 0 0.7188 -0.8425 2.0576 C 0 0 3.3564 0.5029 -1.6953 C 0 0 -0.2207 -1.7828 1.5964 C 0 0 0.1818 0.2665 2.7441 C 0 0 -1.5947 -1.6575 1.8282 C 0 0 -1.1909 0.4099 2.9843 C 0 0 0.9718 0.4216 -1.6147 C 0 0 -2.0752 -0.5614 2.5326 C 0 0 -0.3614 -0.2576 -1.7983 C 0 0 -1.5282 0.4268 -1.3945 C 0 0 -0.1265 2.3289 -0.7507 C 0 0 -0.4784 -1.4891 -2.3225 C 0 0 -3.3839 1.2738 -0.8579 C 0 0 -4.8395 1.3904 -0.6642 C 0 0 -5.5165 2.4706 -0.1306 C 0 0 -6.8900 2.1269 -0.1293 C 0 0 -6.9672 0.8630 -0.6620 C 0 0 -1.0068 4.0538 0.0440 H 0 0 0.7156 4.1227 -0.1126 H 0 0 1.4452 -2.0919 -2.7588 H 0 0 0.1888 -3.2534 -3.1464 H 0 0 4.9271 -0.5043 1.9917 H 0 0 4.8244 0.8445 0.9049 H 0 0 2.6161 -2.1798 -0.4996 H 0 0 3.9796 -3.1182 0.0849 H 0 0 3.5285 -2.3794 2.4084 H 0 0 2.1128 -3.1126 1.7240 H 0 0 2.4390 0.9824 1.1295 H 0 0 3.0594 0.6747 2.7590 H 0 0 4.4615 -1.3393 -1.9835 H 0 0 5.4002 -0.0194 -1.3410 H 0 0 3.3157 1.3322 -0.9829 H 0 0 3.6670 0.9332 -2.6550 H 0 0 0.8332 1.0459 3.1343 H 0 0 -2.2642 -2.4212 1.4418 H 0 0 -1.5386 1.2819 3.5319 H 0 0 -1.4592 -1.9446 -2.4325 H 0 0 -5.0803 3.3956 0.2208 H 0 0 -7.7187 2.7269 0.2177 H 0 0 -7.7839 0.1855 -0.8638 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 130 > 6.03602 > 90.20989 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.1514 0.2350 7.6825 I 0 0 -0.1139 0.8627 2.4752 F 0 0 -5.6717 2.4095 -2.2606 O 0 0 3.8234 -1.1335 0.0537 N 0 0 2.3359 -0.6161 2.4868 N 0 0 1.8960 0.1795 -2.1852 N 0 0 -2.0726 -0.3925 -2.5397 N 0 0 0.0852 -1.2348 -2.5685 N 0 0 -2.8121 1.6440 -2.2642 N 0 0 -3.4081 -0.5337 -2.6154 N 0 0 -1.7347 -2.6970 -2.8879 N 0 0 1.3207 2.9566 -1.9135 N 0 0 3.5079 0.2291 0.4987 C 0 0 3.9686 -1.9944 1.2397 C 0 0 2.7498 -1.9903 2.1718 C 0 0 2.2462 0.3164 1.3603 C 0 0 2.8712 -1.7090 -0.9130 C 0 0 1.5420 -0.4220 3.6205 C 0 0 2.7947 -0.9728 -2.2586 C 0 0 0.3498 0.3251 3.6141 C 0 0 1.9243 -0.9663 4.8630 C 0 0 -0.4244 0.5159 4.7623 C 0 0 1.1617 -0.7835 6.0232 C 0 0 0.6238 0.0176 -2.3318 C 0 0 -0.0130 -0.0415 5.9672 C 0 0 -0.3385 1.1731 -2.2329 C 0 0 -1.7220 0.9097 -2.3307 C 0 0 -1.1929 -1.4583 -2.6655 C 0 0 0.0710 2.4384 -2.0438 C 0 0 -3.8211 0.7285 -2.4410 C 0 0 -5.2404 1.1243 -2.4343 C 0 0 -6.3298 0.2893 -2.5957 C 0 0 -7.4828 1.1072 -2.5146 C 0 0 -7.0280 2.3876 -2.3109 C 0 0 -2.7364 -2.8410 -2.9600 H 0 0 -1.1426 -3.5143 -2.9869 H 0 0 1.4390 3.9524 -1.7783 H 0 0 2.1295 2.3506 -1.9579 H 0 0 4.3596 0.5993 1.0864 H 0 0 3.4415 0.9196 -0.3470 H 0 0 4.2024 -3.0231 0.9386 H 0 0 4.8459 -1.6518 1.8050 H 0 0 1.9095 -2.5222 1.7088 H 0 0 3.0239 -2.5585 3.0667 H 0 0 2.1671 1.3490 1.7223 H 0 0 1.3553 0.1000 0.7600 H 0 0 1.8699 -1.8177 -0.4826 H 0 0 3.2197 -2.7242 -1.1453 H 0 0 2.4820 -1.6683 -3.0475 H 0 0 3.7895 -0.6240 -2.5595 H 0 0 2.8516 -1.5277 4.9587 H 0 0 -1.3403 1.0960 4.6886 H 0 0 1.5099 -1.2235 6.9542 H 0 0 -0.6570 3.2424 -1.9726 H 0 0 -6.3047 -0.7805 -2.7522 H 0 0 -8.5153 0.7991 -2.5947 H 0 0 -7.5155 3.3435 -2.1870 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 131 > 6.11285 > 90.28672 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.2753 -2.4607 6.7379 I 0 0 0.1007 0.7023 2.6617 F 0 0 -6.2276 1.5752 -1.9068 O 0 0 3.4339 0.2653 0.0892 N 0 0 2.9216 0.2523 2.8818 N 0 0 1.1001 -1.2317 -1.1922 N 0 0 -1.8664 0.7829 -3.0151 N 0 0 0.3314 0.0497 -2.9789 N 0 0 -3.5130 0.4415 -1.6204 N 0 0 -2.8867 1.4665 -3.5643 N 0 0 -0.4106 1.3990 -4.7629 N 0 0 -0.8084 -1.9919 0.7686 N 0 0 3.7385 -0.9200 0.9013 C 0 0 2.3422 1.0698 0.6555 C 0 0 2.6578 1.4619 2.1032 C 0 0 4.0406 -0.5399 2.3583 C 0 0 3.2637 -0.0177 -1.3434 C 0 0 1.9788 -0.3310 3.7192 C 0 0 2.4397 -1.2428 -1.7696 C 0 0 0.5951 -0.0936 3.6220 C 0 0 2.3761 -1.2038 4.7524 C 0 0 -0.3377 -0.6930 4.4750 C 0 0 1.4565 -1.8113 5.6178 C 0 0 0.1329 -0.6175 -1.7836 C 0 0 0.0986 -1.5555 5.4718 C 0 0 -1.2529 -0.5797 -1.1928 C 0 0 -2.2475 0.1701 -1.8564 C 0 0 -0.6009 0.7273 -3.5835 C 0 0 -1.5689 -1.2224 -0.0557 C 0 0 -3.8685 1.2380 -2.6818 C 0 0 -5.2273 1.7928 -2.8127 C 0 0 -5.6958 2.5997 -3.8321 C 0 0 -7.0491 2.8893 -3.5311 C 0 0 -7.3227 2.2437 -2.3498 C 0 0 -1.1548 1.9257 -5.2077 H 0 0 0.4912 1.3938 -5.2269 H 0 0 -1.2175 -2.3873 1.6059 H 0 0 0.1711 -2.1419 0.5621 H 0 0 2.8986 -1.6252 0.8943 H 0 0 4.6133 -1.4379 0.4908 H 0 0 2.2127 1.9896 0.0732 H 0 0 1.3952 0.5240 0.6234 H 0 0 1.8669 2.0835 2.5358 H 0 0 3.5584 2.0909 2.1179 H 0 0 4.9564 0.0632 2.4024 H 0 0 4.2415 -1.4515 2.9294 H 0 0 4.2699 -0.1487 -1.7625 H 0 0 2.8700 0.8746 -1.8464 H 0 0 2.9422 -2.1606 -1.4431 H 0 0 2.4133 -1.3077 -2.8644 H 0 0 3.4303 -1.4133 4.9239 H 0 0 -1.3931 -0.4755 4.3337 H 0 0 1.8269 -2.4741 6.3957 H 0 0 -2.5799 -1.1669 0.3401 H 0 0 -5.1364 2.9443 -4.6908 H 0 0 -7.7371 3.4945 -4.1034 H 0 0 -8.2015 2.1659 -1.7261 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 132 > 6.21628 > 90.39015 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.7756 1.6796 6.1258 I 0 0 0.2886 -1.6591 2.4933 F 0 0 -6.4538 0.2438 -2.8120 O 0 0 3.8283 -1.2008 0.2076 N 0 0 3.0051 -0.8699 2.9040 N 0 0 1.6158 -0.0664 -1.5948 N 0 0 -2.2533 -0.3005 -2.6733 N 0 0 -0.0759 -1.0727 -2.8405 N 0 0 -3.0821 1.4292 -1.6315 N 0 0 -3.5735 -0.3989 -2.9105 N 0 0 -1.7980 -2.2248 -3.9569 N 0 0 0.9951 2.5651 -0.5974 N 0 0 2.8328 -2.1074 0.7947 C 0 0 3.8011 0.1271 0.8311 C 0 0 4.0229 0.0238 2.3458 C 0 0 2.9985 -2.2082 2.3165 C 0 0 3.8134 -1.1454 -1.2616 C 0 0 1.9331 -0.3340 3.6032 C 0 0 2.4665 -1.1886 -1.9992 C 0 0 0.5994 -0.7329 3.4123 C 0 0 2.1458 0.6674 4.5724 C 0 0 -0.4642 -0.1642 4.1207 C 0 0 1.0954 1.2452 5.2947 C 0 0 0.3903 -0.0676 -2.0104 C 0 0 -0.2096 0.8260 5.0630 C 0 0 -0.5992 0.9957 -1.6070 C 0 0 -1.9639 0.7933 -1.9098 C 0 0 -1.3293 -1.2140 -3.1601 C 0 0 -0.2328 2.1219 -0.9744 C 0 0 -4.0435 0.6703 -2.2553 C 0 0 -5.4814 0.9898 -2.2053 C 0 0 -6.0618 2.0605 -1.5518 C 0 0 -7.4569 1.9645 -1.7744 C 0 0 -7.6418 0.8434 -2.5464 C 0 0 -2.7806 -2.3206 -4.1882 H 0 0 -1.1625 -2.9220 -4.3307 H 0 0 1.0874 3.4616 -0.1366 H 0 0 1.8184 2.0233 -0.8267 H 0 0 1.8164 -1.7652 0.5713 H 0 0 2.9440 -3.1117 0.3692 H 0 0 4.5972 0.7567 0.4172 H 0 0 2.8462 0.6284 0.6412 H 0 0 5.0191 -0.3854 2.5581 H 0 0 4.0015 1.0326 2.7719 H 0 0 2.2346 -2.8586 2.7564 H 0 0 3.9593 -2.6911 2.5423 H 0 0 4.3934 -2.0081 -1.6143 H 0 0 4.3787 -0.2702 -1.6075 H 0 0 1.9790 -2.1531 -1.8079 H 0 0 2.6643 -1.1289 -3.0774 H 0 0 3.1553 1.0065 4.7992 H 0 0 -1.4751 -0.5038 3.9121 H 0 0 1.3252 2.0144 6.0279 H 0 0 -0.9797 2.8607 -0.6967 H 0 0 -5.5488 2.8232 -0.9826 H 0 0 -8.2298 2.6288 -1.4168 H 0 0 -8.5110 0.3615 -2.9678 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 133 > 6.33622 > 90.51009 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.5949 0.8741 6.8594 I 0 0 1.6620 -3.2709 3.6530 F 0 0 14.0645 -1.9430 2.6546 O 0 0 4.2293 -2.9672 -0.7337 N 0 0 3.0236 -1.7671 1.6673 N 0 0 7.2273 -4.0814 -0.6513 N 0 0 10.6866 -2.0336 -0.4213 N 0 0 8.7242 -2.5363 -1.5449 N 0 0 11.4930 -2.7896 1.4623 N 0 0 11.8501 -1.3706 -0.2923 N 0 0 10.2136 -0.9576 -2.4632 N 0 0 7.9530 -5.2945 1.8214 N 0 0 3.2473 -1.8729 -0.7736 C 0 0 4.5809 -3.3576 0.6382 C 0 0 3.4260 -3.1737 1.6296 C 0 0 3.2651 -0.9692 0.4631 C 0 0 5.4079 -2.6681 -1.5650 C 0 0 2.4817 -1.1938 2.8113 C 0 0 6.3422 -3.8646 -1.7951 C 0 0 1.8264 -1.9470 3.8036 C 0 0 2.5569 0.1940 3.0459 C 0 0 1.2872 -1.3707 4.9581 C 0 0 2.0231 0.7887 4.1967 C 0 0 8.3437 -3.4390 -0.5673 C 0 0 1.3899 0.0012 5.1510 C 0 0 9.2809 -3.6274 0.5984 C 0 0 10.4781 -2.8795 0.6292 C 0 0 9.8316 -1.8545 -1.4998 C 0 0 9.0156 -4.4737 1.6077 C 0 0 12.3098 -1.8593 0.8670 C 0 0 13.5871 -1.4461 1.4742 C 0 0 14.4801 -0.5208 0.9677 C 0 0 15.5554 -0.4506 1.8864 C 0 0 15.2540 -1.3346 2.8939 C 0 0 9.6301 -0.7847 -3.2746 H 0 0 11.0840 -0.4396 -2.4012 H 0 0 7.1957 -5.3303 1.1511 H 0 0 7.9223 -5.8691 2.6542 H 0 0 3.3538 -1.2602 -1.6773 H 0 0 2.2536 -2.3341 -0.8523 H 0 0 5.4324 -2.7658 1.0011 H 0 0 4.8796 -4.4117 0.6485 H 0 0 3.7860 -3.5054 2.6112 H 0 0 2.5721 -3.8017 1.3483 H 0 0 4.2260 -0.4466 0.5440 H 0 0 2.4777 -0.2171 0.3303 H 0 0 5.0506 -2.3739 -2.5606 H 0 0 5.9599 -1.8105 -1.1603 H 0 0 5.7554 -4.7761 -1.9609 H 0 0 6.9134 -3.7184 -2.7204 H 0 0 3.0585 0.8506 2.3376 H 0 0 0.7899 -2.0104 5.6822 H 0 0 2.1191 1.8640 4.3230 H 0 0 9.7173 -4.5781 2.4313 H 0 0 14.3763 0.0400 0.0490 H 0 0 16.4387 0.1679 1.8205 H 0 0 15.7557 -1.6306 3.8035 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 134 > 6.6535 > 90.82737 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -3.0706 -0.9686 5.6311 I 0 0 1.1631 -3.5378 3.6080 F 0 0 -5.8941 0.6144 -2.2223 O 0 0 3.2496 -0.8236 -0.0671 N 0 0 2.3943 -1.2533 2.4932 N 0 0 1.9579 -0.0095 -2.6628 N 0 0 -1.5105 1.5282 -1.3138 N 0 0 0.8047 1.5132 -1.3299 N 0 0 -2.9571 0.3240 -2.4211 N 0 0 -2.6968 2.0065 -0.8976 N 0 0 -0.3339 3.0394 0.0577 N 0 0 0.3844 -1.7765 -4.2505 N 0 0 3.6897 -2.0784 0.5500 C 0 0 3.3527 0.3081 0.8749 C 0 0 3.2924 -0.1130 2.3491 C 0 0 2.7460 -2.4426 1.7096 C 0 0 3.9363 -0.5619 -1.3381 C 0 0 1.1985 -1.1897 3.1933 C 0 0 3.2360 0.5121 -2.1800 C 0 0 0.5783 -2.3352 3.7276 C 0 0 0.5211 0.0271 3.4026 C 0 0 -0.6334 -2.2858 4.4233 C 0 0 -0.6943 0.0962 4.0964 C 0 0 0.8394 0.4798 -2.2474 C 0 0 -1.2680 -1.0636 4.6046 C 0 0 -0.4862 -0.0535 -2.7298 C 0 0 -1.6712 0.5234 -2.2229 C 0 0 -0.2961 2.0252 -0.8631 C 0 0 -0.5804 -1.0563 -3.6190 C 0 0 -3.5514 1.2500 -1.5988 C 0 0 -5.0160 1.3885 -1.5167 C 0 0 -5.7170 2.2953 -0.7445 C 0 0 -7.0914 2.0629 -0.9940 C 0 0 -7.1450 1.0306 -1.8989 C 0 0 -1.2089 3.4170 0.4062 H 0 0 0.5218 3.4419 0.4246 H 0 0 1.3617 -1.5845 -4.0710 H 0 0 0.1203 -2.5076 -4.8988 H 0 0 4.7258 -1.9962 0.9038 H 0 0 3.6653 -2.9032 -0.1727 H 0 0 4.2816 0.8737 0.7288 H 0 0 2.5239 0.9954 0.6775 H 0 0 3.0382 0.7406 2.9859 H 0 0 4.2930 -0.4243 2.6786 H 0 0 3.2269 -3.1906 2.3498 H 0 0 1.8406 -2.8883 1.2774 H 0 0 4.9799 -0.2730 -1.1606 H 0 0 3.9630 -1.4824 -1.9361 H 0 0 3.8577 0.7208 -3.0588 H 0 0 3.1625 1.4620 -1.6403 H 0 0 0.9100 0.9599 3.0002 H 0 0 -1.0538 -3.2084 4.8141 H 0 0 -1.1724 1.0646 4.2194 H 0 0 -1.5566 -1.4116 -3.9391 H 0 0 -5.2967 3.0391 -0.0816 H 0 0 -7.9357 2.5844 -0.5671 H 0 0 -7.9531 0.5051 -2.3862 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 135 > 6.90035 > 91.07422 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -2.1169 0.4994 6.7181 I 0 0 2.7533 1.0574 4.5787 F 0 0 -6.2737 -0.1426 -1.8411 O 0 0 4.0805 -0.7888 0.0121 N 0 0 2.2243 -0.4582 2.2388 N 0 0 1.8978 -0.0588 -2.1070 N 0 0 -2.0758 -0.6861 -2.1513 N 0 0 0.0835 -1.4995 -2.3542 N 0 0 -2.8192 1.3476 -1.8649 N 0 0 -3.4103 -0.8475 -2.0951 N 0 0 -1.7348 -2.9929 -2.4868 N 0 0 1.3036 2.7331 -2.0493 N 0 0 3.6627 0.5197 0.5109 C 0 0 3.4926 -1.9231 0.7209 C 0 0 2.1269 -1.6134 1.3416 C 0 0 3.3115 0.4940 2.0026 C 0 0 4.1103 -0.9008 -1.4497 C 0 0 1.2775 -0.2497 3.2349 C 0 0 2.7890 -1.2129 -2.1728 C 0 0 1.5371 0.5238 4.3818 C 0 0 -0.0136 -0.8096 3.1519 C 0 0 0.5806 0.7438 5.3777 C 0 0 -0.9847 -0.5992 4.1394 C 0 0 0.6214 -0.2363 -2.1809 C 0 0 -0.6831 0.1807 5.2500 C 0 0 -0.3469 0.9133 -2.0687 C 0 0 -1.7285 0.6269 -2.0160 C 0 0 -1.1948 -1.7426 -2.3344 C 0 0 0.0562 2.1937 -2.0124 C 0 0 -3.8249 0.4132 -1.9153 C 0 0 -5.2499 0.7610 -1.7822 C 0 0 -5.7618 2.0281 -1.5792 C 0 0 -7.1693 1.8897 -1.5113 C 0 0 -7.4290 0.5508 -1.6765 C 0 0 -2.7369 -3.1519 -2.4699 H 0 0 -1.1409 -3.8036 -2.6247 H 0 0 1.4175 3.7374 -1.9938 H 0 0 2.1144 2.1334 -2.1337 H 0 0 4.4695 1.2427 0.3448 H 0 0 2.7846 0.8913 -0.0253 H 0 0 3.4293 -2.8177 0.0904 H 0 0 4.1845 -2.1946 1.5298 H 0 0 1.3861 -1.4161 0.5589 H 0 0 1.8055 -2.5040 1.8959 H 0 0 4.1866 0.2190 2.6036 H 0 0 3.0141 1.5124 2.2807 H 0 0 4.8145 -1.7063 -1.6956 H 0 0 4.5553 0.0081 -1.8758 H 0 0 2.3438 -2.1241 -1.7607 H 0 0 3.0157 -1.4149 -3.2265 H 0 0 -0.3033 -1.4127 2.2936 H 0 0 0.8481 1.3489 6.2396 H 0 0 -1.9653 -1.0511 4.0142 H 0 0 -0.6755 2.9930 -1.9277 H 0 0 -5.1951 2.9446 -1.4892 H 0 0 -7.9013 2.6697 -1.3604 H 0 0 -8.3346 -0.0376 -1.7003 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 136 > 7.01457 > 91.18844 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.7278 -1.7980 6.7315 I 0 0 2.5069 0.9711 3.4971 F 0 0 14.1796 0.7241 -6.4637 O 0 0 4.3474 -0.4171 -0.2977 N 0 0 3.6297 -1.2891 2.1993 N 0 0 6.7291 0.4693 -3.0845 N 0 0 10.5849 0.3248 -4.2398 N 0 0 8.9429 -0.1239 -2.6674 N 0 0 10.4677 1.2776 -6.2019 N 0 0 11.8579 0.2990 -4.6753 N 0 0 11.1738 -0.7395 -2.2220 N 0 0 6.1899 1.7613 -5.5655 N 0 0 4.6437 0.4697 0.8349 C 0 0 4.6167 -1.8236 -0.0117 C 0 0 3.7238 -2.3047 1.1444 C 0 0 4.6588 -0.2548 2.1879 C 0 0 4.8807 0.0594 -1.5743 C 0 0 2.6707 -1.3897 3.1960 C 0 0 6.3940 -0.0983 -1.7762 C 0 0 2.1401 -0.2684 3.8594 C 0 0 2.1482 -2.6382 3.5891 C 0 0 1.1766 -0.3720 4.8677 C 0 0 1.1835 -2.7618 4.5972 C 0 0 7.9619 0.4338 -3.4698 C 0 0 0.7036 -1.6250 5.2371 C 0 0 8.3947 0.9917 -4.8013 C 0 0 9.7591 0.9105 -5.1554 C 0 0 10.1969 -0.1886 -3.0098 C 0 0 7.5314 1.5603 -5.6596 C 0 0 11.7432 0.8879 -5.8726 C 0 0 12.8990 1.0976 -6.7612 C 0 0 12.8679 1.6921 -8.0079 C 0 0 14.1973 1.6804 -8.4951 C 0 0 14.9557 1.0813 -7.5186 C 0 0 10.9511 -1.1306 -1.3130 H 0 0 12.1446 -0.7759 -2.5153 H 0 0 5.6873 1.4589 -4.7407 H 0 0 5.6962 2.2146 -6.3240 H 0 0 5.6060 0.9815 0.7215 H 0 0 3.8721 1.2488 0.8566 H 0 0 5.6727 -1.9756 0.2463 H 0 0 4.4081 -2.4494 -0.8879 H 0 0 4.1353 -3.2390 1.5435 H 0 0 2.7217 -2.5111 0.7465 H 0 0 4.5797 0.4690 3.0042 H 0 0 5.6335 -0.7405 2.3318 H 0 0 4.6002 1.1127 -1.7105 H 0 0 4.3626 -0.4727 -2.3836 H 0 0 6.9409 0.4289 -0.9870 H 0 0 6.6660 -1.1597 -1.7498 H 0 0 2.5008 -3.5578 3.1264 H 0 0 0.8058 0.5355 5.3362 H 0 0 0.8275 -3.7539 4.8627 H 0 0 7.8843 1.9505 -6.6108 H 0 0 11.9962 2.0880 -8.5107 H 0 0 14.5559 2.0616 -9.4402 H 0 0 16.0061 0.8468 -7.4267 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 137 > 7.04353 > 91.2174 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.8856 -2.3461 4.9808 I 0 0 2.1331 -3.9022 1.8196 F 0 0 14.3386 3.4560 -5.6247 O 0 0 4.6070 -0.1066 -0.3799 N 0 0 3.4665 -1.3972 1.7683 N 0 0 7.4641 1.2690 -2.4234 N 0 0 11.4799 1.4249 -2.6950 N 0 0 9.5687 0.6816 -1.6163 N 0 0 11.7303 2.6724 -4.4703 N 0 0 12.8158 1.5083 -2.8313 N 0 0 11.6849 0.0725 -0.7768 N 0 0 7.3941 2.9121 -4.7522 N 0 0 4.6124 0.5914 0.9119 C 0 0 4.8879 -1.5347 -0.2625 C 0 0 3.8065 -2.2120 0.5958 C 0 0 4.4221 -0.3465 2.1117 C 0 0 5.3656 0.5810 -1.4256 C 0 0 2.2931 -1.6123 2.4784 C 0 0 6.8941 0.4919 -1.3197 C 0 0 1.6258 -2.8531 2.4857 C 0 0 1.6794 -0.5900 3.2294 C 0 0 0.4395 -3.0740 3.1933 C 0 0 0.4908 -0.7924 3.9445 C 0 0 8.7508 1.3303 -2.5261 C 0 0 -0.1250 -2.0376 3.9246 C 0 0 9.4252 2.1032 -3.6306 C 0 0 10.8365 2.1221 -3.6763 C 0 0 10.8685 0.7109 -1.6736 C 0 0 8.7340 2.7712 -4.5694 C 0 0 12.9264 2.2761 -3.9233 C 0 0 14.2180 2.6758 -4.5090 C 0 0 15.4748 2.3393 -4.0427 C 0 0 16.4077 2.9453 -4.9188 C 0 0 15.6657 3.6123 -5.8632 C 0 0 12.6965 0.1135 -0.8462 H 0 0 11.2961 -0.4645 -0.0091 H 0 0 7.0490 3.4619 -5.5290 H 0 0 6.7448 2.4685 -4.1151 H 0 0 3.7949 1.3225 0.8970 H 0 0 5.5373 1.1559 1.0753 H 0 0 5.8770 -1.7057 0.1814 H 0 0 4.8922 -2.0156 -1.2483 H 0 0 4.1713 -3.1970 0.9082 H 0 0 2.9136 -2.3525 -0.0271 H 0 0 5.3803 -0.8240 2.3579 H 0 0 4.1582 0.2322 3.0019 H 0 0 5.0578 0.1742 -2.3984 H 0 0 5.0608 1.6358 -1.4563 H 0 0 7.2139 -0.5536 -1.3976 H 0 0 7.2334 0.8969 -0.3602 H 0 0 2.0963 0.4142 3.2546 H 0 0 -0.0171 -4.0595 3.1592 H 0 0 0.0664 0.0399 4.5002 H 0 0 9.2594 3.3163 -5.3496 H 0 0 15.7003 1.7315 -3.1772 H 0 0 17.4858 2.9002 -4.8665 H 0 0 15.9181 4.2132 -6.7245 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 138 > 7.16318 > 91.33705 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.3243 0.2657 7.8960 I 0 0 2.1776 -2.5755 4.1210 F 0 0 -6.1857 2.1151 -4.1915 O 0 0 3.1659 -1.1500 0.2925 N 0 0 3.4102 -0.3469 2.8516 N 0 0 0.8641 -0.8488 -1.3058 N 0 0 -2.2679 0.7993 -3.2078 N 0 0 -0.0080 0.2852 -3.1433 N 0 0 -3.8456 0.5106 -1.7242 N 0 0 -3.3618 1.2929 -3.8163 N 0 0 -0.9052 1.3313 -5.0556 N 0 0 -0.8159 -1.0680 0.9775 N 0 0 3.7154 -2.1477 1.2251 C 0 0 3.8051 0.1564 0.4597 C 0 0 3.4407 0.7216 1.8445 C 0 0 4.2049 -1.5304 2.5424 C 0 0 3.1486 -1.6428 -1.0876 C 0 0 2.6001 -0.2318 3.9703 C 0 0 2.1622 -0.8721 -1.9766 C 0 0 2.0104 -1.3367 4.6097 C 0 0 2.2987 1.0298 4.5223 C 0 0 1.1831 -1.2076 5.7299 C 0 0 1.4710 1.1789 5.6424 C 0 0 -0.1339 -0.2721 -1.8828 C 0 0 0.9156 0.0555 6.2433 C 0 0 -1.4815 -0.1854 -1.2172 C 0 0 -2.5628 0.3372 -1.9575 C 0 0 -1.0110 0.7931 -3.7996 C 0 0 -1.6816 -0.5661 0.0560 C 0 0 -4.2992 1.0978 -2.8800 C 0 0 -5.7048 1.4911 -3.0753 C 0 0 -6.7329 1.2937 -2.1747 C 0 0 -7.9014 1.8250 -2.7720 C 0 0 -7.5148 2.3134 -3.9963 C 0 0 -1.7068 1.7154 -5.5454 H 0 0 -0.0142 1.3537 -5.5398 H 0 0 -1.1481 -1.2907 1.9074 H 0 0 0.1600 -1.1974 0.7420 H 0 0 4.5504 -2.7009 0.7762 H 0 0 2.9252 -2.8758 1.4447 H 0 0 3.4708 0.8804 -0.2909 H 0 0 4.8940 0.0711 0.3501 H 0 0 2.4508 1.1901 1.7641 H 0 0 4.1634 1.4945 2.1303 H 0 0 4.2281 -2.2771 3.3419 H 0 0 5.2496 -1.2125 2.4230 H 0 0 4.1523 -1.6210 -1.5293 H 0 0 2.8228 -2.6919 -1.0866 H 0 0 2.0881 -1.3855 -2.9429 H 0 0 2.5235 0.1463 -2.1582 H 0 0 2.7217 1.9352 4.0907 H 0 0 0.7516 -2.1022 6.1707 H 0 0 1.2774 2.1788 6.0220 H 0 0 -2.6691 -0.4821 0.5026 H 0 0 -6.6557 0.8233 -1.2038 H 0 0 -8.8991 1.8480 -2.3583 H 0 0 -8.0369 2.8050 -4.8044 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 139 > 7.2091 > 91.38297 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -4.2440 -2.2464 2.8099 I 0 0 -0.2594 1.2710 2.2476 F 0 0 8.3912 -2.5448 -10.2335 O 0 0 3.4749 -0.3505 -0.7021 N 0 0 1.6743 -0.6032 1.3517 N 0 0 5.5653 0.7348 -3.6368 N 0 0 5.4575 -1.7192 -6.8292 N 0 0 4.4562 -0.8594 -4.9248 N 0 0 7.3845 -1.2782 -7.7579 N 0 0 5.4763 -2.5257 -7.9059 N 0 0 3.3247 -2.4921 -6.1929 N 0 0 8.1194 1.5886 -4.5687 N 0 0 3.4913 -1.6157 0.0565 C 0 0 3.3588 0.8034 0.1935 C 0 0 2.0067 0.7601 0.9259 C 0 0 2.7959 -1.5347 1.4225 C 0 0 4.6223 -0.2732 -1.6145 C 0 0 0.3744 -0.9606 1.6808 C 0 0 4.4215 0.7666 -2.7223 C 0 0 -0.5869 -0.0233 2.1069 C 0 0 -0.0759 -2.2924 1.5896 C 0 0 -1.9009 -0.3764 2.4310 C 0 0 -1.3889 -2.6652 1.9097 C 0 0 5.5403 -0.0367 -4.6721 C 0 0 -2.2979 -1.7031 2.3321 C 0 0 6.6880 -0.0917 -5.6486 C 0 0 6.5999 -0.9770 -6.7451 C 0 0 4.3924 -1.6707 -5.9405 C 0 0 7.7869 0.6696 -5.5139 C 0 0 6.6659 -2.2267 -8.4440 C 0 0 7.1819 -2.8510 -9.6750 C 0 0 6.5498 -3.8129 -10.4400 C 0 0 7.4183 -4.1069 -11.5192 C 0 0 8.5236 -3.3095 -11.3474 C 0 0 3.3032 -3.1156 -6.9933 H 0 0 2.5179 -2.5021 -5.5783 H 0 0 9.0048 2.0753 -4.6312 H 0 0 7.4831 1.7876 -3.8073 H 0 0 4.5167 -1.9684 0.2288 H 0 0 2.9900 -2.3753 -0.5557 H 0 0 4.1858 0.8169 0.9158 H 0 0 3.4043 1.7517 -0.3519 H 0 0 1.2357 1.1303 0.2377 H 0 0 2.0513 1.4303 1.7919 H 0 0 2.5316 -2.5387 1.7675 H 0 0 3.5054 -1.1542 2.1696 H 0 0 4.7605 -1.2493 -2.0981 H 0 0 5.5497 -0.0683 -1.0636 H 0 0 3.4676 0.6145 -3.2415 H 0 0 4.3771 1.7761 -2.3011 H 0 0 0.5811 -3.0819 1.2318 H 0 0 -2.5878 0.3989 2.7595 H 0 0 -1.6746 -3.7094 1.8134 H 0 0 8.5919 0.5997 -6.2409 H 0 0 5.5807 -4.2537 -10.2505 H 0 0 7.2567 -4.8124 -12.3209 H 0 0 9.4418 -3.1747 -11.9002 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 140 > 7.26511 > 91.43898 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.4154 1.9217 6.3587 I 0 0 0.7627 2.4120 1.4999 F 0 0 11.1304 -1.8034 -9.1524 O 0 0 3.4563 -0.4658 -0.5370 N 0 0 2.8691 0.5601 1.9343 N 0 0 5.5706 -1.0850 -3.5982 N 0 0 9.2698 -0.6686 -5.1359 N 0 0 7.7766 -0.3667 -3.3899 N 0 0 9.0006 -1.5516 -7.1154 N 0 0 10.4902 -0.5632 -5.6928 N 0 0 10.0070 0.3544 -3.1456 N 0 0 4.8310 -2.2588 -6.0872 N 0 0 3.2224 0.9815 -0.4491 C 0 0 4.2479 -0.9876 0.5739 C 0 0 3.5037 -0.7626 1.9007 C 0 0 3.3711 1.5371 0.9739 C 0 0 3.8922 -0.9123 -1.8606 C 0 0 1.9219 0.8667 2.8997 C 0 0 5.3488 -0.6031 -2.2326 C 0 0 0.8981 1.8088 2.6915 C 0 0 1.9168 0.2233 4.1535 C 0 0 -0.0537 2.1193 3.6679 C 0 0 0.9720 0.5215 5.1439 C 0 0 6.7492 -0.9516 -4.1106 C 0 0 -0.0095 1.4743 4.8974 C 0 0 7.0674 -1.4225 -5.5066 C 0 0 8.3842 -1.2599 -5.9898 C 0 0 8.9840 -0.2212 -3.8533 C 0 0 6.1462 -1.9899 -6.3034 C 0 0 10.2838 -1.1128 -6.8968 C 0 0 11.3349 -1.2475 -7.9206 C 0 0 12.6533 -0.8487 -7.8070 C 0 0 13.2833 -1.1788 -9.0315 C 0 0 12.3140 -1.7565 -9.8150 C 0 0 10.9394 0.4552 -3.5333 H 0 0 9.8587 0.7003 -2.2037 H 0 0 4.2826 -2.6977 -6.8161 H 0 0 4.4024 -2.0210 -5.2018 H 0 0 3.8947 1.5514 -1.1002 H 0 0 2.2020 1.1745 -0.8019 H 0 0 5.2327 -0.5046 0.6137 H 0 0 4.4240 -2.0641 0.4592 H 0 0 4.2148 -0.8704 2.7278 H 0 0 2.7345 -1.5391 2.0032 H 0 0 4.4341 1.7124 1.1886 H 0 0 2.9013 2.5223 1.0454 H 0 0 3.2216 -0.4906 -2.6214 H 0 0 3.7380 -1.9978 -1.9252 H 0 0 6.0273 -1.1154 -1.5409 H 0 0 5.5355 0.4750 -2.1809 H 0 0 2.6717 -0.5212 4.3981 H 0 0 -0.8209 2.8541 3.4396 H 0 0 1.0272 -0.0021 6.0947 H 0 0 6.4166 -2.3163 -7.3043 H 0 0 13.1131 -0.3771 -6.9494 H 0 0 14.3152 -1.0152 -9.3064 H 0 0 12.3065 -2.1653 -10.8149 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 141 > 7.29895 > 91.47282 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 0.9158 -0.5192 9.0210 I 0 0 0.1109 -1.0294 3.7593 F 0 0 -6.3131 2.8493 -3.6231 O 0 0 3.1310 -0.6285 0.5419 N 0 0 2.8189 -1.5549 3.0969 N 0 0 1.0680 -0.1903 -1.8247 N 0 0 -2.2813 1.8535 -2.7245 N 0 0 -0.0230 1.8337 -2.2032 N 0 0 -3.6944 0.2159 -3.0293 N 0 0 -3.4394 2.4863 -2.9894 N 0 0 -1.1247 3.8950 -2.5072 N 0 0 -0.4173 -2.5647 -2.3567 N 0 0 1.9215 -1.4217 0.8253 C 0 0 4.3201 -1.2306 1.1525 C 0 0 4.1860 -1.2198 2.6848 C 0 0 2.0128 -2.2604 2.1082 C 0 0 3.3270 -0.3608 -0.8908 C 0 0 2.3906 -1.3266 4.3957 C 0 0 2.2653 0.5762 -1.4859 C 0 0 1.0420 -1.0976 4.7239 C 0 0 3.2988 -1.2847 5.4726 C 0 0 0.6105 -0.8709 6.0347 C 0 0 2.8850 -1.0593 6.7920 C 0 0 -0.0041 0.4501 -2.1538 C 0 0 1.5381 -0.8569 7.0688 C 0 0 -1.2840 -0.2696 -2.4918 C 0 0 -2.4396 0.4981 -2.7518 C 0 0 -1.0939 2.5254 -2.4666 C 0 0 -1.3644 -1.6093 -2.5527 C 0 0 -4.2740 1.4536 -3.1653 C 0 0 -5.7013 1.6358 -3.4795 C 0 0 -6.6243 0.6260 -3.6730 C 0 0 -7.8614 1.2562 -3.9503 C 0 0 -7.6185 2.6079 -3.9076 C 0 0 -0.2887 4.4406 -2.3274 H 0 0 -1.9751 4.4080 -2.7158 H 0 0 0.5316 -2.2991 -2.1267 H 0 0 -0.6628 -3.5419 -2.4528 H 0 0 1.6921 -2.1124 0.0052 H 0 0 1.0772 -0.7288 0.9190 H 0 0 4.4656 -2.2554 0.7859 H 0 0 5.2261 -0.6697 0.8921 H 0 0 4.9030 -1.9320 3.1091 H 0 0 4.4409 -0.2155 3.0473 H 0 0 1.0107 -2.5332 2.4511 H 0 0 2.5073 -3.2155 1.8847 H 0 0 3.3907 -1.2958 -1.4624 H 0 0 4.2898 0.1524 -1.0138 H 0 0 2.0504 1.3873 -0.7789 H 0 0 2.6734 1.0224 -2.4013 H 0 0 4.3622 -1.4486 5.3086 H 0 0 -0.4462 -0.6965 6.2178 H 0 0 3.6327 -1.0486 7.5806 H 0 0 -2.3086 -2.0886 -2.7984 H 0 0 -6.4349 -0.4375 -3.6222 H 0 0 -8.8106 0.7825 -4.1552 H 0 0 -8.2355 3.4831 -4.0501 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 142 > 7.39333 > 91.5672 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -0.0727 0.8230 7.9808 I 0 0 3.2070 1.7314 3.8579 F 0 0 -6.6598 1.5357 -2.2971 O 0 0 3.2599 -0.4536 0.2500 N 0 0 3.2164 -0.9463 2.9006 N 0 0 1.0056 0.0209 -1.3681 N 0 0 -2.5205 -0.1241 -3.2874 N 0 0 -0.2756 -0.6940 -3.1775 N 0 0 -3.8057 0.9159 -1.8591 N 0 0 -3.7113 -0.0821 -3.9125 N 0 0 -1.5358 -1.3038 -5.0746 N 0 0 -0.4125 1.0454 0.8724 N 0 0 4.2412 0.2905 1.0581 C 0 0 3.2362 -1.8735 0.6046 C 0 0 2.7049 -2.0222 2.0423 C 0 0 4.4516 -0.3128 2.4539 C 0 0 3.4215 -0.1873 -1.1822 C 0 0 2.5092 -0.5447 4.0225 C 0 0 2.1825 -0.5619 -2.0088 C 0 0 2.5262 0.7750 4.5084 C 0 0 1.7009 -1.4520 4.7364 C 0 0 1.8025 1.1733 5.6366 C 0 0 0.9681 -1.0712 5.8675 C 0 0 -0.1433 -0.0797 -1.9448 C 0 0 1.0227 0.2441 6.3140 C 0 0 -1.3903 0.4742 -1.3092 C 0 0 -2.5841 0.4722 -2.0610 C 0 0 -1.3948 -0.7189 -3.8428 C 0 0 -1.4050 0.9525 -0.0534 C 0 0 -4.4644 0.5633 -3.0117 C 0 0 -5.8881 0.8823 -3.2166 C 0 0 -6.6491 0.5866 -4.3314 C 0 0 -7.9506 1.0832 -4.0766 C 0 0 -7.9038 1.6516 -2.8267 C 0 0 -2.4207 -1.3050 -5.5719 H 0 0 -0.7495 -1.7545 -5.5306 H 0 0 -0.6123 1.4316 1.7863 H 0 0 0.5199 0.7187 0.6530 H 0 0 5.2177 0.3417 0.5599 H 0 0 3.8777 1.3198 1.1645 H 0 0 2.5793 -2.4538 -0.0520 H 0 0 4.2387 -2.3123 0.5144 H 0 0 2.9933 -3.0001 2.4443 H 0 0 1.6086 -1.9773 2.0004 H 0 0 4.8504 0.4330 3.1486 H 0 0 5.2269 -1.0890 2.3970 H 0 0 4.3073 -0.6962 -1.5824 H 0 0 3.5823 0.8905 -1.3227 H 0 0 2.0829 -1.6509 -2.0771 H 0 0 2.3103 -0.1663 -3.0238 H 0 0 1.6373 -2.4941 4.4288 H 0 0 1.8539 2.2111 5.9551 H 0 0 0.3658 -1.8184 6.3779 H 0 0 -2.3270 1.3404 0.3717 H 0 0 -6.3147 0.0754 -5.2236 H 0 0 -8.8138 1.0327 -4.7245 H 0 0 -8.6314 2.1528 -2.2052 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 143 > 7.43976 > 91.61363 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -2.8233 0.0624 4.9410 I 0 0 1.0200 1.4459 1.4984 F 0 0 -5.8000 2.4194 -2.3492 O 0 0 3.5308 -1.1264 0.1129 N 0 0 3.0145 -0.2983 2.5750 N 0 0 1.3705 -1.4311 -1.6154 N 0 0 -1.8307 0.9045 -2.2768 N 0 0 0.4245 0.4663 -2.5838 N 0 0 -3.3273 -0.0931 -1.0361 N 0 0 -2.9531 1.6075 -2.5158 N 0 0 -0.5599 2.3076 -3.6797 N 0 0 -0.1345 -2.6361 0.4880 N 0 0 4.3264 -1.8200 1.1235 C 0 0 3.5983 0.3335 0.2822 C 0 0 3.6474 0.7385 1.7635 C 0 0 3.6543 -1.6232 2.4984 C 0 0 3.7675 -1.5777 -1.2582 C 0 0 1.7295 -0.1871 3.0915 C 0 0 2.6623 -1.0978 -2.2160 C 0 0 0.7542 0.6814 2.5685 C 0 0 1.3264 -0.9735 4.1903 C 0 0 -0.5410 0.7614 3.0890 C 0 0 0.0334 -0.9067 4.7242 C 0 0 0.3595 -0.6448 -1.7623 C 0 0 -0.8984 -0.0384 4.1672 C 0 0 -0.9425 -0.8968 -1.0477 C 0 0 -2.0610 -0.1098 -1.3926 C 0 0 -0.6061 1.2150 -2.8534 C 0 0 -1.0580 -1.8040 -0.0628 C 0 0 -3.8399 0.9676 -1.7426 C 0 0 -5.2528 1.3758 -1.6567 C 0 0 -6.2240 0.7777 -0.8767 C 0 0 -7.4240 1.4939 -1.1048 C 0 0 -7.1123 2.4818 -2.0073 C 0 0 0.3053 2.5822 -4.1326 H 0 0 -1.3803 2.8742 -3.8694 H 0 0 0.8231 -2.6205 0.1604 H 0 0 -0.3963 -3.2365 1.2599 H 0 0 5.3573 -1.4440 1.1345 H 0 0 4.3850 -2.8967 0.9259 H 0 0 4.4754 0.7558 -0.2236 H 0 0 2.7124 0.7886 -0.1736 H 0 0 4.6982 0.8126 2.0761 H 0 0 3.2286 1.7375 1.9267 H 0 0 2.9137 -2.4242 2.6191 H 0 0 4.3946 -1.7265 3.2995 H 0 0 3.7575 -2.6750 -1.2776 H 0 0 4.7521 -1.2603 -1.6222 H 0 0 2.7880 -0.0256 -2.4033 H 0 0 2.7636 -1.6174 -3.1751 H 0 0 2.0305 -1.6549 4.6657 H 0 0 -1.2502 1.4445 2.6298 H 0 0 -0.2174 -1.5402 5.5709 H 0 0 -2.0098 -1.9445 0.4420 H 0 0 -6.0898 -0.0711 -0.2205 H 0 0 -8.3930 1.3113 -0.6643 H 0 0 -7.6820 3.2684 -2.4800 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 144 > 7.66824 > 91.84211 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 -1.0277 1.9175 6.1161 I 0 0 -1.0377 -2.0922 2.5818 F 0 0 12.4722 -0.9531 -5.1841 O 0 0 2.7530 -1.8915 -0.7360 N 0 0 1.6745 -1.8119 1.7976 N 0 0 4.8560 -3.4240 -3.4875 N 0 0 8.6432 -2.0745 -3.7335 N 0 0 6.7480 -2.5145 -2.4763 N 0 0 9.0543 -2.3738 -5.8576 N 0 0 9.9066 -1.6328 -3.8713 N 0 0 8.6432 -1.5848 -1.4289 N 0 0 5.0257 -3.9617 -6.2809 N 0 0 3.6599 -1.5967 0.3813 C 0 0 1.7666 -2.9213 -0.4206 C 0 0 0.8794 -2.4581 0.7468 C 0 0 3.1152 -2.0476 1.7430 C 0 0 3.4412 -2.0773 -2.0143 C 0 0 1.0782 -0.9986 2.7517 C 0 0 4.1821 -3.4093 -2.1869 C 0 0 -0.2742 -1.1304 3.1239 C 0 0 1.7885 0.0301 3.4017 C 0 0 -0.8830 -0.3095 4.0788 C 0 0 1.1955 0.8631 4.3606 C 0 0 6.0723 -3.0004 -3.5824 C 0 0 -0.1413 0.6883 4.6970 C 0 0 6.8140 -3.0031 -4.8950 C 0 0 8.1390 -2.5157 -4.9226 C 0 0 7.9694 -2.0680 -2.5201 C 0 0 6.2612 -3.4504 -6.0351 C 0 0 10.1186 -1.8323 -5.1785 C 0 0 11.3962 -1.4950 -5.8294 C 0 0 11.6983 -1.6708 -7.1661 C 0 0 13.0261 -1.2128 -7.3444 C 0 0 13.4514 -0.7867 -6.1094 C 0 0 8.2028 -1.5551 -0.5157 H 0 0 9.5965 -1.2427 -1.4933 H 0 0 4.3540 -4.0513 -5.5292 H 0 0 4.7804 -4.2519 -7.2192 H 0 0 4.6462 -2.0559 0.2486 H 0 0 3.8182 -0.5116 0.4015 H 0 0 2.2560 -3.8691 -0.1626 H 0 0 1.1195 -3.1199 -1.2836 H 0 0 0.1399 -1.7481 0.3540 H 0 0 0.3471 -3.3267 1.1507 H 0 0 3.6816 -1.5739 2.5503 H 0 0 3.2902 -3.1248 1.8683 H 0 0 4.1337 -1.2398 -2.1704 H 0 0 2.7030 -1.9812 -2.8217 H 0 0 3.4663 -4.2391 -2.1842 H 0 0 4.8742 -3.6094 -1.3618 H 0 0 2.8275 0.2358 3.1545 H 0 0 -1.9294 -0.4727 4.3220 H 0 0 1.7976 1.6419 4.8216 H 0 0 6.8308 -3.4348 -6.9608 H 0 0 11.0455 -2.0793 -7.9253 H 0 0 13.5999 -1.1961 -8.2597 H 0 0 14.3743 -0.3623 -5.7421 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 145 > 7.78172 > 91.95559 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120 95 109 11 131 61 127 104 136 67 90 51 5 137 10 130 76 88 139 36 16 84 100 113 123 24 91 140 31 138 94 18 98 73 17 133 135 92 82 57 15 64 125 112 114 102 70 13 119 6 42 53 134 9 107 37 117 79 14 69 54 106 121 39 128 12 29 20 124 97 115 105 23 111 58 132 25 35 87 101 60 116 80 96 28 122 55 77 83 32 108 48 126 8 7 63 65 118 52 74 41 47 50 21 129 103 4 85 45 110 40 93 46 44 59 49 99 68 3 19 81 26 72 2 62 30 66 27 56 38 75 71 86 22 33 34 43 > 043FF96200000001 > 1 > 2 5 10 > 6.2 > 71.179 > 34 > 1 > 86.8869 > 45 1 -0.08 10 -0.71 11 -0.85 12 -0.9 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.1 19 0.25 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.65 25 0.08 26 0.06 27 0.14 28 0.51 29 -0.05 3 -0.28 30 0.52 31 0.14 32 -0.15 33 -0.15 34 -0.01 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.7 7 0.56 8 -0.66 9 -0.57 > 14 1 1 hydrophobe 1 11 donor 1 12 cation 1 12 donor 1 3 acceptor 1 4 cation 1 5 cation 3 9 10 30 cation 4 7 8 11 28 cation 5 3 31 32 33 34 rings 5 7 9 10 27 30 rings 6 18 20 21 22 23 25 rings 6 4 5 13 14 15 16 rings 6 7 8 24 26 27 28 rings > 10299344 5 17894351056367270336 11061554 47 9007070058727449947 11408170 108 17131840828878653118 11409948 41 16298655085563355570 11456790 92 16128660781960856587 11534866 41 18060142012542601526 11607047 74 18264211491085956500 12013929 94 18341332220246977074 12089408 11 17967535649338761772 12498461 61 17918267671333000151 12522641 33 14634863141997554353 12539745 222 18060422387516944081 12741549 16 17346598578214207561 12758862 56 18336823195321317579 13553643 46 12679465279119438923 14068700 675 18187650181197883332 14118638 360 17894907378458245082 14251764 46 17203890760568063694 14344974 52 13118291394422700314 15065858 18 18272926103823681312 15183329 4 16805324380142876344 15247644 1 18342458144605786655 15274700 232 18336550520987173899 15419008 91 18198883883040960888 15461852 350 18040714736299050685 15510794 2 18272368681208307440 155225 1 8574713502902566038 15890870 6 18333169466564547402 16728433 110 18343298189881982416 1754911 235 14490191622175399155 1818759 1 18409167723060235531 18643901 69 18408322190350470005 20105231 36 18342175570222273902 2026 5 18130225957011372238 20737093 207 17896025552943444970 20771845 65 18131632314014550592 21267235 1 18409448103036855777 21362267 313 11311516670133337951 21792961 116 17822014216567304609 232437 2 18410573981268226354 23569917 315 18192713570104926443 23576562 1 14780125197778638335 3383291 50 18202563994711626311 4339292 15 18410289203087092924 4353968 344 18412818098466594525 439807 62 18407760344266700402 54039377 194 18333452049626190485 5719381 82 18413107260284978890 59521099 67 17894915157652613868 59521270 166 18040994000095221037 6081469 158 18259702302481241620 6138700 20 18335700573107497785 636775 8 18335140895112183847 9937071 3 17632300072746492726 > 653.67 40.74 2.4 1.05 18.86 1.15 -0.15 -27.97 -3.84 -3.17 0.04 2.51 0.01 1.29 > 1407.694 > 366.4 > MMFF > 0 $$$$ Compound1 SciTegic12141715313D 57 61 0 0 0 0 999 V2000 1.5513 4.3588 7.0468 I 0 0 1.7800 -0.6634 5.2200 F 0 0 -6.4238 -1.0687 -3.8877 O 0 0 2.8805 -1.8717 0.3833 N 0 0 2.5856 0.0179 2.5835 N 0 0 1.3186 0.0351 -1.4980 N 0 0 -2.2637 -0.9002 -3.0759 N 0 0 0.0245 -1.2412 -2.9542 N 0 0 -3.5566 0.5302 -2.0494 N 0 0 -3.4892 -1.1947 -3.5463 N 0 0 -1.2728 -2.5857 -4.3908 N 0 0 -0.0165 2.1006 -0.0614 N 0 0 1.6537 -1.7547 1.1673 C 0 0 3.9564 -0.9745 0.7923 C 0 0 3.4597 0.3181 1.4455 C 0 0 1.9145 -1.2831 2.6016 C 0 0 2.6703 -2.0048 -1.0601 C 0 0 2.3618 0.9655 3.5760 C 0 0 2.5008 -0.7245 -1.8938 C 0 0 1.9383 0.6243 4.8744 C 0 0 2.5503 2.3412 3.3346 C 0 0 1.7022 1.5795 5.8683 C 0 0 2.3183 3.3119 4.3174 C 0 0 0.1684 -0.2329 -2.0177 C 0 0 1.8929 2.9257 5.5831 C 0 0 -1.0749 0.5212 -1.6190 C 0 0 -2.3094 0.1309 -2.1824 C 0 0 -1.1206 -1.5819 -3.4699 C 0 0 -1.0512 1.5390 -0.7416 C 0 0 -4.2478 -0.3052 -2.8930 C 0 0 -5.7095 -0.2430 -3.0654 C 0 0 -6.5680 0.6355 -2.4329 C 0 0 -7.8720 0.3286 -2.8923 C 0 0 -7.7294 -0.7149 -3.7745 C 0 0 -2.1796 -2.8310 -4.7744 H 0 0 -0.4742 -3.1200 -4.7159 H 0 0 -0.1904 2.8713 0.5715 H 0 0 0.9236 1.7487 -0.1867 H 0 0 0.9519 -1.0502 0.7110 H 0 0 1.1530 -2.7294 1.1982 H 0 0 4.6390 -0.7428 -0.0333 H 0 0 4.5698 -1.5163 1.5247 H 0 0 2.9243 0.9324 0.7135 H 0 0 4.3411 0.8804 1.7782 H 0 0 0.9397 -1.2199 3.1002 H 0 0 2.5275 -2.0119 3.1454 H 0 0 1.8209 -2.6762 -1.2408 H 0 0 3.5408 -2.5386 -1.4633 H 0 0 2.4784 -0.9822 -2.9601 H 0 0 3.3750 -0.0742 -1.7824 H 0 0 2.8670 2.6952 2.3555 H 0 0 1.3796 1.2473 6.8513 H 0 0 2.4742 4.3580 4.0667 H 0 0 -1.9716 2.0532 -0.4768 H 0 0 -6.2954 1.4052 -1.7240 H 0 0 -8.7991 0.8084 -2.6135 H 0 0 -8.4223 -1.2883 -4.3728 H 0 0 1 25 1 0 2 20 1 0 3 31 1 0 3 34 1 0 4 13 1 0 4 14 1 0 4 17 1 0 5 15 1 0 5 16 1 0 5 18 1 0 6 19 1 0 6 24 2 0 7 10 1 0 7 27 1 0 7 28 1 0 8 24 1 0 8 28 2 0 9 27 2 0 9 30 1 0 10 30 2 0 11 28 1 0 12 29 1 0 13 16 1 0 14 15 1 0 17 19 1 0 18 20 2 0 18 21 1 0 20 22 1 0 21 23 2 0 22 25 2 0 23 25 1 0 24 26 1 0 26 27 1 0 26 29 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 29 54 1 0 32 55 1 0 33 56 1 0 34 57 1 0 M END > Compound1 > 2 > 146 > 7.87559 > 92.04946 > BEST > 156 > 0 > 1 > 0 > 14 > 1 > 71301474 > 1 78 89 120