60192459 -OEChem-04252421273D 71 75 0 1 0 0 0 0 0999 V2000 -4.9875 -1.5311 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.9547 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 5.6903 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -2.1181 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.1562 1.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 0.9115 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -4.0123 -0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 0.0001 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 0.7672 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.1516 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -1.4062 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 0.7126 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.0247 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -1.4448 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1400 0.1922 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -0.6714 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 2.0769 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 2.1688 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.7644 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -0.3287 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -3.4022 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 3.2474 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 3.3649 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.1388 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 4.4508 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 4.5076 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -5.3301 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.6343 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 1.3451 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -5.2343 -2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -6.0363 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.2011 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.7786 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1499 1.0053 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 5.6828 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 1.8191 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 0.7735 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -0.8153 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.8217 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -1.2929 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -2.0347 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.7633 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 0.8423 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.8034 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -1.7229 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -0.6412 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 0.6742 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -1.1533 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -2.8199 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 -1.4224 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.0523 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 3.2337 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 3.3401 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 5.3454 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -3.5371 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -1.7447 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -5.9172 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -1.5851 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 1.9584 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -4.6378 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -4.7564 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -6.2280 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -5.4883 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -6.1145 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -7.0482 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -0.8049 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 2.7182 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 1.3424 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 5.0434 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 5.4233 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 6.7044 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 56 1 0 0 0 0 2 21 2 0 0 0 0 3 26 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 60192459 > 1 > 1 21 27 5 33 35 19 13 3 17 22 32 16 8 23 26 30 4 28 24 39 11 10 41 29 40 34 14 2 36 15 20 12 38 42 31 37 9 43 25 6 18 7 > 41 1 -0.68 11 0.3 12 -0.18 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.41 21 0.69 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 0.3 28 -0.15 29 -0.15 3 -0.36 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 47 0.27 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 58 0.15 59 0.15 6 0.03 66 0.15 67 0.15 68 0.15 7 -0.73 8 0.18 > 8.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 3 27 30 31 hydrophobe 5 6 12 13 17 18 rings 6 17 18 22 23 25 26 rings 6 24 28 29 32 33 34 rings 6 4 8 11 12 13 14 rings 6 5 8 9 10 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039676CB00000001 > 88.5249 > 71.222 > 10290309 65 18268436728310207106 10940486 97 18126293179827528419 11049842 53 17906716017730052498 11069576 57 16615312599636873743 11093857 51 17834364870972659808 11297010 23 17616518576189144124 11315621 246 18271251646325155414 11477941 20 18122348140950295252 11513181 2 18267581312907152390 11763715 3 18048040958726874974 12788726 201 18187363255147148578 13617811 41 18262528094562111431 13690498 29 18198067078633617142 13692115 46 18410020935752120119 13757389 114 18411422842841345117 14068700 686 18193558866237465189 14114206 34 17678721552318410227 14114211 68 17909264681220354305 14114211 80 18199475367880799393 14117953 113 18341042039219109559 14675019 173 17978229688647104971 14790565 3 17902227810986986472 15064981 113 18193263101856672924 15198563 99 18267302225753092294 15219463 3 17553813664612426771 15297060 5 18196374719484691096 15324884 4 17487310846304795056 15439362 3 17615405861963852468 15575132 122 18115874009615921648 15705408 1 17543625786984386701 15721738 15 17913487944532232092 15775530 1 17905900180303085779 15878777 1 16118572959769481691 19304144 158 18199183066352234448 20101258 96 18045513163929705026 21796203 349 17683843108194007747 23576562 1 17975969084450767167 24771750 20 17905892478682425039 255183 451 17693657429971203399 376196 1 17900261901090418914 44249763 50 18411975880617590888 5219985 13 18190457152040419836 53794403 172 17614841812567544041 550186 7 18412548674102817812 6058803 2 18042104524051189202 6700243 42 17912399642558064180 6898599 12 18333734598366363580 7808743 9 18188487948190124104 > 682.75 12.99 8.88 1.8 30.85 2.82 0.02 -7.04 4.67 -19.34 7.18 0.52 1.07 0.93 > 1470.21 > 375.2 > 2 5 10 $$$$