124542 -OEChem-10171906193D 41 41 0 1 0 0 0 0 0999 V2000 -0.8898 0.5366 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 0.4568 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 0.1001 0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.0674 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 0.0469 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -0.9542 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -1.0606 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -2.5067 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -0.2332 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -0.1261 -0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0196 1.3692 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 -1.0767 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.8167 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 2.4114 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 1.2179 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 2.1316 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -2.4334 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 0.3710 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -1.7884 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -0.0300 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.9615 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -0.1394 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -1.8964 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -1.1453 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -3.2693 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -2.6445 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -2.7190 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -1.2409 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -0.5701 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 1.6157 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -1.2279 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 -0.6321 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 3.4411 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.1090 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 1.0893 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 1.7156 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 1.8925 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 2.9425 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -2.3478 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -3.0981 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 -2.9066 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 124542 > 0.8 > 1 145 71 72 99 44 83 104 97 84 54 73 27 131 67 68 82 96 116 94 127 139 56 63 110 61 74 51 28 32 13 103 87 88 45 120 108 65 144 43 50 126 98 135 107 140 137 64 59 79 102 134 47 95 118 115 132 4 138 76 77 129 75 93 36 35 69 112 5 80 136 114 111 101 141 66 17 11 124 133 57 100 125 89 39 78 70 86 81 12 49 143 52 9 19 26 40 117 55 34 106 91 62 113 42 30 122 14 6 41 121 85 20 38 119 16 109 105 142 53 18 10 123 92 128 33 15 24 25 60 21 58 48 23 22 3 8 2 130 90 37 31 7 29 46 > 17 1 -0.23 10 0.3 11 -0.15 13 0.08 14 -0.15 16 -0.15 18 0.78 2 -0.57 28 0.15 3 -0.73 30 0.15 33 0.15 34 0.37 38 0.15 4 0.14 5 -0.14 9 -0.15 > 6 > 5 1 17 hydrophobe 1 2 acceptor 1 3 donor 4 4 6 7 8 hydrophobe 6 5 9 11 13 14 16 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001E67E00000001 > 48.9472 > 25.371 > 11128504 68 15936414450577085175 11405975 8 18411983559770663641 11552529 35 17556586770788665547 11595378 159 15195301814829334979 11796584 16 18410853231320086891 12403259 327 13973958788410735070 12596602 18 15482666905547978679 12616999 72 18262522606015874196 12730499 353 18120100725749638168 13167823 11 18342175609377847127 13255334 9 18337396070828790243 13675066 3 17775279456778547201 13740256 8 18410293618434727434 13911882 115 17973173012915883323 13955234 65 18199185277067850256 14251732 14 16951425363079988267 14251751 18 18260261949605182138 14252887 29 17632579323351870710 14341114 176 18411144662563629257 14528608 73 11025799816597196859 14576447 43 18411706456996807014 15342816 4 18340776923302798110 15477762 27 18411702076045515744 17834074 16 18409448132922181275 17844677 252 18408046221448089981 18186145 218 17894901932745993093 193927 3 17917160420031153414 200 152 18342736303919439809 20369508 70 18411697690799692400 20374829 77 18187641379959683833 20645477 70 18342461464751486942 20693207 138 18261113014939498887 21065198 57 18410008862683381173 21065201 7 17895182338439280217 21250096 35 18200870682231986179 221490 88 18336831999693271283 23402539 116 16588021286172874463 23557571 272 17677040347948137653 23559900 14 18409441514367041745 23596394 208 18041264518156860519 239999 70 18272093812007492022 2838139 119 15647349567039049910 3004659 81 17968940778086593418 312423 11 18201455687075087921 314173 41 18341618122279954550 3286 77 18333729121955487196 32948 21 17968091967662198669 3323516 105 18334294288191186979 33824 294 18339922714336822088 4214541 1 18408601457750770625 4463277 69 17703230594614782804 465052 167 18130795598359972415 4990 188 18187079559646042937 5104073 3 18342739637246747777 5281201 14 18187927313392438605 58051976 100 18410009910502238949 633830 44 16732984236859139605 6433294 58 18408887373086213107 7495541 125 18187083974872410158 77779 3 18336826485356228545 7808743 9 9221784888185165974 7970288 3 18269559330163305974 94968 8 18413394215882519862 960060 61 17967820431139408838 9709674 26 18116997887109457267 > 353.71 11.33 2.43 1.02 10.28 0.26 -0.27 5.7 -1.16 -0.68 0.22 -0.39 0.1 0.93 > 714.607 > 206.9 > 2 5 10 $$$$