248271 -OEChem-05032419003D 72 75 0 1 0 0 0 0 0999 V2000 2.8028 -0.0562 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3235 -0.4444 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 1.1647 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.1641 0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0358 1.0377 -0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3335 0.0730 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6518 -0.3400 0.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1791 -0.5100 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2226 -1.2801 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -1.4785 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 0.8085 0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6325 0.5057 0.4421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 2.4519 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 2.2320 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 2.0941 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 2.0404 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.0696 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 -1.6709 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -0.7563 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 0.7923 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -1.5965 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -0.4120 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.9730 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 0.3599 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.3540 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -0.0192 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -0.7441 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 -0.3678 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 -1.0682 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4969 -0.7226 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 1.0522 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 1.0533 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -0.3409 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.3580 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -2.0976 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -2.4458 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -1.5785 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 0.8695 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.2317 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 3.2495 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 2.8238 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 2.3238 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 3.1626 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 2.9636 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 2.1164 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.5115 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.3920 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -0.0764 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.7421 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.0018 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 0.0337 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -1.7065 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -0.8166 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5794 0.7993 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 1.6813 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8204 -2.4256 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -2.8295 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 -3.7208 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -3.4143 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 -1.4325 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -0.0722 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 1.0647 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -0.2827 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6404 -0.4863 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -1.8280 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0184 -0.6411 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1445 0.7186 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 -0.7775 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0093 -2.1544 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 -1.0321 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3036 -1.2332 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6858 0.3545 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 22 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 248271 > 1 > 1 10 8 7 6 21 18 13 17 2 20 5 16 4 12 14 9 3 11 15 19 > 13 1 -0.43 12 0.28 18 -0.28 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.14 24 0.66 25 0.06 3 -0.57 56 0.15 8 0.14 > 8.6 > 8 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 5 25 26 27 28 29 hydrophobe 5 4 6 12 13 16 rings 6 4 5 6 7 9 10 rings 6 5 7 8 11 14 15 rings 6 8 11 18 20 21 22 rings > 30 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 0003C9CF00000001 > 83.973 > 40.687 > 10 15 18271234028095104864 10076449 9 18131352999558486512 10299344 5 17967813839029325514 10674148 151 18333447660691802010 11315181 36 18113901563064355772 11524674 6 17132113563259312831 11756154 67 18334295374612580805 12089408 11 18113618955650784082 12166972 35 17458346381572140301 12236239 1 17748547056210448861 13885169 127 18411982430352403112 14118638 360 14779537943486035948 14251764 46 18410293605391407462 14856354 85 17968097551478541727 15510794 2 18272092661631697902 18335252 98 18342178839541478374 18608769 82 18412262840056047946 20105231 36 18334299794160335027 20609170 92 18115298957214118751 20721686 56 18341616988562179967 21033648 29 17774424101061591691 21150785 3 15791731910137530242 21267235 1 18409450297263867200 21360443 120 17676205741624780026 21792961 116 18335415751217302509 232437 2 18408323264767533506 23559900 14 18265328585707974569 3004659 81 18113616811428654816 335352 9 18409163321193387493 3383291 50 18335982060036343762 350125 39 18337673117810230685 444769 64 18059852882826029286 5104073 3 18342167835007039737 54039377 194 18041002873218215891 57676310 188 17749387032367528378 58902169 19 17022912285050700070 59521270 166 18040994000332734325 59755656 215 18408886222498623119 636775 8 18040441017970083658 67123 10 18335422366674784796 > 599.78 28.34 2.2 0.99 81.33 0.17 -0.32 -12.58 1.45 -3.04 0.33 -0.34 -0.09 1.03 > 1246.648 > 339.9 > 2 5 10 $$$$