60201117 -OEChem-04182410443D 38 40 0 1 0 0 0 0 0999 V2000 5.6074 -2.7331 1.4880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -1.6336 0.5585 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.0827 -2.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 1.8527 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.0182 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 0.8064 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 0.6292 -1.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6673 0.5845 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.2217 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 1.7236 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 2.9094 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 0.0485 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 0.1015 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -1.3210 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -1.3260 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 0.9029 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -0.6743 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -2.0969 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -1.7735 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 -1.8462 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 0.3828 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 2.4668 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -0.9918 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 2.1090 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 1.6088 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 2.4287 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 3.2946 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 3.7339 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 0.9542 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.6107 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3445 -3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -2.0108 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 1.9797 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 -0.4109 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -2.9531 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -2.9194 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 1.0605 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 1.7886 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 3 0 0 0 0 24 38 1 0 0 0 0 M END > 60201117 > 0.8 > 2 9 17 16 22 20 11 6 13 15 14 25 24 21 18 1 7 10 8 3 19 4 23 12 5 > 35 1 -0.18 10 -0.3 11 0.46 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.2 23 0.18 24 -0.18 26 0.15 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.18 4 0.05 5 -0.57 6 0.01 7 0.6 8 0.17 9 -0.14 > 4 > 7 1 24 hydrophobe 1 3 acceptor 1 3 donor 3 4 5 6 cation 5 4 5 6 8 10 rings 6 12 15 16 20 21 23 rings 6 9 13 14 17 18 19 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0396989D00000002 > 50.3017 > 35.521 > 10074138 170 17695052306837399640 107951 10 17619920895406666972 11405975 8 18272097119322220649 11796584 16 18116146667002732743 11963148 33 17692805304739807071 12166972 35 17894918403687084758 12236239 1 18186807954615032727 12633257 1 17632289094751925294 13533116 47 18339081600895047187 13583140 156 18270102548830429357 13955234 65 18192157220081123169 14251751 18 18187923941420669513 14787075 74 18409172125791948004 14955137 171 17275110535525659932 15183329 4 16153415148510559255 15475509 35 18408038528539197195 15927050 60 17838615909827666956 17492 89 18120935002184077338 17857418 61 18409169931079795863 19784866 140 15140960634453827501 1979834 28 16917353627822204372 20369508 70 18340774822752508541 20626108 58 17967531242533205780 21250096 35 18408888412488546583 21344244 78 17060341842486965945 21637258 2 17749103353644520522 21756936 100 12246805258987231814 21792934 111 18342177783380229769 21859007 373 18338791222868551957 23559900 14 18115312318562015749 244849 19 18118090693966587661 2838139 119 11383823849227274410 3004659 81 17967818227842596590 316301 35 18335983176722149891 3411729 13 17845089756682544240 3421961 26 18412259562331291776 3886686 26 16899335638931942602 439807 62 18040724705841512235 46194498 28 16081374110875530999 463206 1 18260553341820005395 465052 167 18202005425560932926 5104073 3 18058744619109536499 559249 180 18260265201739320447 7495541 125 18341892995802124048 7808743 9 9799396815834220821 8863177 126 18118133678553167403 9841814 1 18200889451265787709 > 481.82 13.78 2.91 1.54 15.43 0.47 0.45 -11.67 -4.38 -2.52 -1.53 -1.87 0.4 -0.31 > 1028.424 > 269.7 > 2 5 10 $$$$