444679 -OEChem-03292404463D 73 76 0 1 0 0 0 0 0999 V2000 8.2914 -0.1008 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.3344 -0.0998 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3535 -0.8635 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8282 0.0418 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5562 0.4475 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2259 1.6164 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -0.8657 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 -2.0553 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 0.5101 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9812 -1.4868 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.7125 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 0.3554 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 0.8223 -0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6685 -0.8829 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 1.4070 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -1.9687 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 1.1093 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.9959 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 -0.9698 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.3556 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -0.0798 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7707 2.3282 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 0.3995 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -0.1431 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -0.5793 0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8031 0.1972 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 -2.0964 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 1.7126 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1479 -0.2619 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.7649 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 0.2473 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 0.4534 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 1.6385 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 2.5254 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -2.8808 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -2.4451 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 -1.7583 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -1.9158 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 1.9309 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 2.5837 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.2716 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -0.4693 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 1.2866 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 0.6256 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 1.0970 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 2.4496 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -2.9168 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 1.0233 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.6011 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 2.1786 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.9743 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5239 -2.0018 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 -0.6888 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 1.8031 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.9682 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -0.4804 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 2.5817 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 2.8639 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 2.7375 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.5488 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 -0.2931 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7447 0.4661 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 -0.3781 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8265 0.0035 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5775 -2.4970 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -2.6127 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -2.3628 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5440 2.2341 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 1.9688 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 2.1108 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1572 -0.1749 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9705 0.3451 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3651 -1.3009 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 62 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 10 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 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 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 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 444679 > 0.8 > 1 6 9 12 10 13 5 8 11 7 4 3 2 > 19 1 -0.68 13 0.14 14 -0.28 16 -0.15 18 -0.15 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 47 0.15 5 0.14 51 0.15 60 0.15 61 0.15 62 0.4 7 -0.28 9 0.14 > 5.8 > 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 7 11 rings 6 5 7 9 14 16 18 rings 6 9 14 15 19 20 21 rings > 29 > 8 > 0 > 1 > 0 > 0 > 1 > 1 > 0006C90700000001 > 86.1595 > 45.768 > 10 15 18261388988553895912 10050765 1 18122343472156858993 10299344 5 17704352169806205503 11135926 11 18334287666164298759 11578080 2 16628535128840286610 11719270 70 18411135827061995106 11963148 33 18409441514172739763 12236239 1 17632298955922646168 12516196 113 18413671309797468297 12838862 33 18339908373282654690 13885169 127 18411136914553656857 14170010 4 18408042922686145525 14251764 18 17846501430395337225 14251764 46 18410855464486523634 15183329 4 18413111641425713193 15439362 3 17911511310252261168 15849732 13 18410573998542814167 16087824 20 18338516345146081069 18335252 98 18412266138501319083 18608769 82 18410570695866125761 18681886 176 18340761620434348075 19841028 212 18261389988838820682 20771845 171 17240493464772752142 21267235 1 18342461417876222222 21792934 111 18341038627917194176 22149856 69 18270977777566357483 22224240 67 18260828206709613395 23522609 53 18125191349118522465 23559900 14 18268704077277092889 23569917 315 18335427859132102042 249057 3 16272203119924995769 335352 9 18410578396858278932 34797466 226 17275389806825263308 350125 39 18411135823383907337 3545911 37 18411418410714637858 3633792 109 18272654506601695803 4073 2 18114186375990571027 4325135 7 18411418410472012399 4340502 62 18410291419638370718 5104073 3 18264494987735775032 59755656 215 18335421240866131391 59755656 520 16950560021654064851 > 590.94 23.31 2.11 0.91 25.49 0.19 -0.26 -0.18 1.3 0.25 0.04 -0.53 -0.16 0.56 > 1234.506 > 335.1 > 2 5 10 $$$$