71142594 -OEChem-05132404013D 68 73 0 1 0 0 0 0 0999 V2000 -4.9743 1.9318 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -0.5975 1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 3.7547 -2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 0.0740 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 -2.6684 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 -0.3798 1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 -0.9870 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 2.3405 -0.8633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.1668 1.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 0.7999 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3988 1.3389 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.3616 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 2.7341 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 1.8643 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 2.2990 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 1.0598 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 0.8539 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 2.8762 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 1.7574 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 1.5166 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 2.8319 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 0.8860 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 0.8370 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.6176 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.0572 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 0.9673 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 0.6814 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 3.7950 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -0.8476 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -0.2337 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.3781 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -0.9978 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -3.6320 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -3.7766 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -3.4946 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -4.1958 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -3.6319 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -4.3330 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -4.0509 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -4.1980 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 2.5225 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 3.8007 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.1014 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 2.5965 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 1.3728 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 3.7796 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 3.0156 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 2.0218 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 3.0129 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 1.2404 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 1.3960 4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -0.1203 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 1.2524 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 3.4825 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 4.4018 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 4.4384 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -1.4597 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -1.7156 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 0.2286 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -3.3733 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -4.5891 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -3.1660 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -4.4203 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -3.4068 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -4.6585 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 -3.2675 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -5.0101 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -4.4382 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 6 59 1 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 17 43 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 71142594 > 1 > 1 23 12 19 18 10 22 14 26 13 17 8 9 25 24 20 7 5 4 2 16 21 3 6 11 15 > 45 1 -0.43 10 0.48 11 -0.14 12 0.08 13 0.44 14 -0.14 15 -0.12 16 0.34 17 -0.15 18 0.62 19 -0.14 2 -0.43 21 0.42 22 0.66 24 0.14 25 0.31 27 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.87 32 -0.15 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.14 4 -0.57 40 0.14 43 0.15 5 -0.43 53 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.47 9 -0.62 > 7.8 > 12 1 26 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 acceptor 5 8 12 13 14 16 rings 6 1 10 11 15 21 22 rings 6 23 25 27 29 30 32 rings 6 34 35 36 37 38 39 rings 6 8 11 12 15 17 18 rings 6 9 14 16 19 23 25 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043D8CC200000001 > 119.2858 > 61.138 > 10190206 1 17757840305642855268 10462674 125 16262039458087727926 10622 236 18121205747773183479 11285246 1 16390179905837075109 11524674 6 18060126627072330734 12422481 6 18337667499903246234 12522641 33 18193822766398119669 12788726 201 17910959363339815630 13726171 33 17912106120040546328 14068700 675 17915163849266302535 14117953 113 18409442570860054935 14279260 333 17459173115864224994 14725015 67 18124869307933036459 14840074 17 18333734619407890736 15001296 14 18262514918098014010 15064986 96 18190199940029959377 15775530 1 17254543908297942692 15968369 26 16747874630749889046 20764821 26 18410863161031456742 20775530 9 17477481371113513559 21033648 29 15841565058511631553 229767 44 18411416254303899946 23516275 137 18049762626749122810 23559900 14 17976826384864287637 238918 7 18131634508563068262 3027735 51 18271509984376404687 3298306 158 18342454790356829151 4017518 198 18201432546081701166 44880168 125 17343245187765910262 4573279 73 17900821858570558276 5080951 261 18053067823173906882 5265222 85 18411698816186787872 6176135 31 18412831269907522298 > 772.13 12.55 6.41 2.14 8.92 7.29 -0.68 -5.94 -6.45 -0.27 4.43 -0.37 -0.19 -1.35 > 1731.139 > 406.2 > 2 5 10 $$$$