53383425 -OEChem-04162414123D 65 69 0 1 0 0 0 0 0999 V2000 6.8345 1.4229 0.9034 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 2.9625 1.6751 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 2.7903 -0.4647 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 -1.7140 -2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -2.0085 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -1.8564 0.5536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 0.4048 -1.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -2.8261 0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 3.1631 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 4.2157 1.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -0.9846 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2362 0.7992 -3.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -1.5510 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.8230 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -3.2666 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.7034 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 0.7863 -3.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.1872 -4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 2.2122 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 -1.3572 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.6172 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -4.2203 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 0.1002 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -5.0729 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 0.3757 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -0.7402 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -5.5811 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.8036 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -6.0083 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 2.1846 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.7567 2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.8668 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 1.2458 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.1299 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 1.1229 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 2.1443 2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 4.3579 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 2.0535 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 5.6191 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.0074 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 1.0608 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 1.1673 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 1.4212 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -0.2143 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 0.1446 -5.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -0.2691 -3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -1.1955 -4.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 2.5468 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 2.2526 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 2.9347 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -3.9467 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -5.4177 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 0.4786 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -1.5069 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -6.3053 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 0.3046 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -7.0658 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 0.1925 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 2.0114 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 0.0271 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 2.6451 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 3.0229 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 6.4647 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 5.5826 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 5.8076 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 41 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 30 1 0 0 0 0 9 37 1 0 0 0 0 9 62 1 0 0 0 0 10 32 1 0 0 0 0 10 37 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 24 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 33 1 0 0 0 0 25 53 1 0 0 0 0 26 34 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 31 36 2 0 0 0 0 31 58 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 38 1 0 0 0 0 36 61 1 0 0 0 0 37 39 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > 53383425 > 1 > 1 78 7 75 43 16 32 72 68 42 41 37 49 31 8 15 36 38 30 53 58 14 76 11 61 46 70 10 23 65 79 13 25 29 63 77 19 59 51 45 52 64 48 21 66 50 74 47 9 39 54 44 67 22 12 28 17 35 24 56 71 26 4 57 34 18 55 62 3 27 33 60 40 20 6 2 69 73 5 > 49 1 -0.34 10 -0.57 11 0.42 12 0.3 13 0.3 14 0.57 15 0.12 16 0.18 2 -0.34 20 0.54 21 0.09 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.23 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 0.01 38 1.16 39 0.18 4 -0.57 41 0.37 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.27 7 -0.73 8 -0.63 9 0.03 > 7.4 > 12 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 donor 3 9 10 37 cation 4 12 17 18 19 hydrophobe 5 9 10 30 32 37 rings 6 15 16 22 24 27 29 rings 6 21 25 26 33 34 35 rings 6 23 28 30 31 32 36 rings 6 6 8 11 13 15 16 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 20 > 032E910100000001 > 117.6879 > 61.034 > 10032420 55 17986364828982385025 11421498 54 17696143190281598511 11582403 64 17988924410083452679 11763715 3 17542806634037449402 11828422 8 17905626405765023220 12104220 1 18123745620160223584 12422481 6 17313674733159195956 12522641 24 17400376546949100145 12660671 118 11879598061734127010 12788726 201 18198040651209156523 13009979 54 17611758094911008706 13965767 371 17823984424564533776 14040221 178 18118967980256120677 14068700 675 17685772823920252750 14415360 78 18192424178669422526 14856354 85 17982180221245582230 15274700 34 17604732065908001529 15297060 5 17830493542154757996 15324884 4 17173230707282104297 15439362 3 17906449922546562009 15513586 35 16952826226925418740 15876981 60 17905333171008911654 16114785 44 18341882026403266120 161222 619 17387680609803435380 16988056 13 17110997150110542512 17980427 26 18053088528398922727 19315092 285 15072608549389406233 19319366 153 18055621829270845744 20600515 1 17768276813746359843 21133410 90 17834101327937623599 21792965 68 18268412694760863824 21860390 5 17265252064698446695 23419403 2 16536472100891965895 24941158 1 17469862412435986989 3418910 222 17472701803301571496 469060 322 16878215476355123976 497634 4 18046621485310689028 550186 7 17986692543555859860 56638632 33 16746762496145190962 57527358 35 17908132189107930773 5951187 136 17122836726021687825 6371380 46 18196379126653548726 9981440 41 18337955593318539347 > 744.14 9.23 8.02 3.13 2.72 9.18 4.47 -18.18 -4.34 2.45 -2.23 -1.22 -1.97 1.41 > 1645.816 > 401.3 > 2 5 10 $$$$