129846 -OEChem-03221920443D 72 75 0 1 0 0 0 0 0999 V2000 7.4943 1.5910 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -0.8814 -0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1151 -0.3850 0.9128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2771 -0.7735 0.0493 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8214 -1.2013 1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 0.0797 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.3180 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3438 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -0.1004 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -1.4660 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1652 0.1028 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 -0.0487 -0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4277 -2.3371 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.5133 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -0.0858 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 1.2620 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -1.2898 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.2981 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -0.9311 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -1.2839 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 0.1667 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 1.5081 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 1.4726 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2316 0.1571 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 0.2664 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 1.7167 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 2.4333 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 2.5009 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 0.6631 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 0.2977 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -0.7080 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -2.1969 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.0971 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.1643 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -2.3639 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -0.7323 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -2.5466 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.0594 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -0.6816 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -3.0708 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.6013 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -2.4990 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -1.5209 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.2022 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 2.1224 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 1.2580 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -1.8163 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.7997 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -0.3145 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.1581 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.1861 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -1.3996 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.2136 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -1.2504 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -1.3666 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 0.2083 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -0.6742 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.7704 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 2.4807 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 2.3250 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.6933 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 0.6436 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 -0.2006 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 -0.3072 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8246 0.8452 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1973 1.6832 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1301 2.6424 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 3.3953 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6601 1.8397 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 2.6801 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7720 3.4809 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 1.9760 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 65 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 13 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 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 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 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 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 129846 > 0.8 > 1 3 4 6 2 5 > 13 1 -0.68 11 0.14 12 0.28 14 0.28 15 -0.28 18 -0.29 21 0.14 23 0.28 3 0.14 49 0.15 65 0.4 8 -0.28 9 -0.28 > 7 > 9 1 1 acceptor 1 1 donor 1 19 hydrophobe 3 26 27 28 hydrophobe 5 10 17 24 25 26 hydrophobe 5 2 3 4 5 7 rings 6 12 15 16 21 22 23 rings 6 2 3 6 8 9 11 rings 6 8 9 12 14 15 18 rings > 28 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0001FB3600000001 > 71.1292 > 45.778 > 10 15 14851606613205468348 10554248 39 18129087932279627135 10693767 8 13614251338886069252 10906281 52 17967827071296069934 11456790 92 17676480653796620528 11578080 2 17845386461196178197 11646440 116 16443062807344338244 12011746 2 15985110747114218610 12035758 1 15285358435625072793 12236239 1 18260261975385399058 12838862 33 15195277639344103034 13140716 1 16082507763076535918 13540713 4 15553015931847213255 13690498 29 16629950166694485207 13914758 101 18272937107165851170 14251764 18 17895194445783269407 14849402 71 17531817977327686869 15082195 135 17561091310575959560 15188451 53 7925910370734093393 15238133 3 18410006650057766824 15840311 113 18042405742928722669 16994733 274 18411133658145501161 17913733 40 16805603642857937113 18222031 100 13614524047639069718 2026 5 11670969020963091564 20511986 3 17704066300571821998 21033648 29 17917417761486284250 21130935 74 17822008726718834546 21267235 1 15864345814600316882 21279426 13 15841546414110781463 21424621 283 18411139121760269083 21521239 73 13542458765783625461 21623969 137 15285358409966006481 21756936 100 18260266370007276867 21781055 127 17531822260037100604 21859007 373 17060043818500155928 22122407 14 18261969542919341665 22149856 69 15430606039611450525 2215653 11 15267346236075568594 22224240 67 16805604768456016003 22393880 68 15984810571828939247 23559900 14 15410611536155157290 23569914 152 14975487257189609789 23576562 1 16343124961465031233 3004659 81 15410894080377998106 3009799 131 16200431364624352451 3178227 256 15719396135289208244 335352 9 14979682138355619786 3633792 109 17845946134685651750 392239 28 16298672767489765229 397830 11 12757443799016902103 4093350 32 18335137579825108754 4098825 35 18271808986755642102 4340502 62 16370724833430192042 465052 167 12179846108640581462 5104073 3 16516249685791994320 5283173 99 16917068828878462563 5385378 56 17240760653458700074 59755656 215 16271930402080516681 999808 66 13479130198858924665 > 570.36 18.52 2.06 1.99 11.7 0.73 -0.23 15.38 -0.74 2.47 0.14 -0.32 -0.3 -1.27 > 1189.833 > 324.4 > 2 5 10 $$$$