51063206 -OEChem-03292408323D 49 53 0 0 0 0 0 0 0999 V2000 7.9719 1.3734 -1.0509 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -2.6616 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 3.3819 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 1.2401 0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 2.3347 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 0.0141 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.8935 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 1.1288 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.1871 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -0.0319 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 1.1119 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 2.3797 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -2.2880 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 2.2036 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 1.0822 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -3.3826 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 2.0068 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 0.6790 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 1.4575 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 0.9711 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 2.8608 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -4.7189 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -3.0606 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7675 0.6510 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 1.4295 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.7893 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 2.6791 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.7335 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -4.0749 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 1.0262 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 1.6434 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -5.4114 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -0.6010 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -0.9767 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 3.3391 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 0.3884 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 1.7715 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.3093 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 3.6698 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -4.9987 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -2.0377 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4466 0.3383 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 1.7210 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -0.0196 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 3.3552 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -6.7741 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -3.8247 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 1.0046 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -6.2011 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 27 2 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 29 2 0 0 0 0 23 41 1 0 0 0 0 24 30 2 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 31 2 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 2 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 51063206 > 0.8 > 1 31 10 18 15 8 32 38 37 13 24 6 16 36 27 28 4 7 9 30 26 12 14 22 25 17 19 23 29 33 3 5 34 21 2 11 20 35 > 49 1 -0.08 10 -0.11 11 0.14 12 0.4 13 0.57 14 0.57 15 0.03 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.15 33 0.15 34 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.2 7 -0.09 8 -0.24 9 -0.15 > 5 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 12 cation 5 4 6 7 8 9 rings 6 15 18 19 24 25 30 rings 6 16 22 23 28 29 32 rings 6 17 20 21 26 27 31 rings 6 4 5 6 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030B29A600000001 > 104.9173 > 45.779 > 102385 1 17833829374165507172 10319688 140 18268145358293777799 10369192 42 18113614603752285397 10721379 63 18125725590855421911 107951 10 17894634798580721002 10940486 97 18045510969956420852 11028528 32 17702948028854075712 11135609 187 18412548682487348592 11135926 11 18411698777779911109 11488393 25 18264767654035293499 11719270 70 18338505370280306448 11991303 11 18115309011299879014 12202916 173 17989492914352961924 12440605 4 17982750575169534081 12522641 33 18410295804446312063 12597179 24 18408890654372044595 13150687 139 18409173199618389294 13540713 4 17981045533583250536 13540713 5 17843123598364682561 1361 2 18341612560682648798 13690498 29 17688895428896040516 13692114 37 18269539701824503579 14068700 686 18187922820841271269 15131766 46 14925088148702404692 15320294 125 18188195547897494802 15361156 5 17468206982507439992 15484559 13 18342738490527649614 15849732 13 17458064893462835140 15927050 60 18340203085032937415 18681886 176 18042120011076075293 19319366 153 18342730797808497863 20505436 4 17822847693446730792 21344244 181 18342465846008460668 21344244 246 18341333271601718550 21781055 127 18271526404015499688 23516275 137 16844195435319279151 23576562 1 17532941729397583653 24180151 248 18046061563019984245 249057 3 18261678173029187996 25019877 29 18335984254632048981 3103668 31 17975970187988713431 3383291 50 18341333392002916016 340366 18 18115314517633316100 38695281 34 18411135865842794487 4017518 198 18411707599774736478 44344687 77 17984448285910968295 4516262 110 18339644448023396289 45266715 3 18271254829128082902 5265222 85 18264215888050636532 563151 40 18270679887061656823 6004065 56 18194964037808635654 6669772 16 18412547595665262167 6679774 75 18188469329665113514 6898599 12 17975142247079539396 70251023 43 18051130294722944299 > 648.78 16.09 6.75 1.34 2.39 15.29 -0.2 -19.57 -7.26 -4.73 -0.61 0.52 0.37 1.86 > 1435.401 > 352.6 > 2 5 10 $$$$