5210 -OEChem-04242411443D 45 46 0 1 0 0 0 0 0999 V2000 -5.2916 1.2704 0.2392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 1.0916 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 -1.0166 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -1.9615 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -2.1807 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.1430 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3445 -3.1325 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 -0.4412 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -0.4179 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.6114 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 0.1185 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -0.4597 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 1.6146 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.4557 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 1.3540 1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.6182 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.6455 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 0.0672 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 0.6201 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -2.0943 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.0157 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -2.3021 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.3658 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 0.6492 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 -4.0151 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -3.4504 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -1.0896 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.0022 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 0.0656 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 0.1425 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -0.8846 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 2.6521 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 1.4010 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.9208 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -0.1178 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.0934 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.2798 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.0341 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 1.9622 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.6548 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 1.1239 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 2.3623 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 2.1910 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 1.0720 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 0.0392 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 M END > 5210 > 0.8 > 1 2 > 16 1 -0.18 11 -0.15 12 -0.15 13 0.27 14 0.27 17 -0.15 18 -0.15 19 0.18 2 -0.81 3 0.11 30 0.15 31 0.15 44 0.15 45 0.15 6 0.27 8 -0.11 > 5.8 > 4 1 2 cation 3 10 15 16 hydrophobe 4 3 4 5 7 rings 6 8 11 12 17 18 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000145A00000001 > 127.4451 > 20.297 > 10382601 240 18262805047032906139 10863032 1 16989129750930579534 10948715 1 17918268779201751838 11543360 7 15841266051414581768 11640471 11 18202285779820275961 11961588 58 16056295294417789161 12119455 92 18334285474918009730 12236239 1 18130784534639924269 12251169 10 16370730356747545833 12491281 212 17988646336916174730 12553582 1 8358264722016739144 12592029 89 18187358831177995379 12633257 1 16732988630505266641 12788726 201 17688024632329199290 12892183 10 15430307036303498860 13140716 1 18114466780887194337 13172582 1 18186803616650409006 14115302 16 13551489042003162481 14178342 30 18336273400889822003 14787075 74 17773025582812286179 15061688 2 18201434813438648480 15309172 13 18334011717986973818 15342168 16 18335987544466376517 15375358 24 17894910690205304765 15775835 57 18343581841325177025 16945 1 17313097553530528342 17804303 29 14201393863626950489 1813 80 17482560689516428326 18186145 218 18272653454556338476 19765921 60 18201715154665526827 204376 136 18408605889439569491 20511035 2 17532949408824799812 20600515 1 15647345121784490053 21296965 67 8646775495060838722 21452121 103 18267297638637926443 21524375 3 18343862216975142730 22182313 1 17825376388978880863 23184049 59 18187079555472277890 23402539 116 17703500077668457692 23419403 2 17244399921067229126 23493267 7 16558746815359531583 23557571 272 17488183884064387863 23559900 14 16081929209765871746 2748010 2 18191893234274363346 296302 2 18409448072818779009 298252 57 16630239290227090862 3250762 1 17612858310701892108 3323516 105 11959721668793665929 4072396 5 17967802830310779609 4340502 62 18410018724118190715 474 4 18412830191654622161 58807428 26 18262224582435252874 633830 44 17988918994198575596 7364860 26 18057044609906469527 81228 2 15595876230437079885 81539 233 18409167675573001951 84936 182 18130506310341728944 > 387.9 7.38 2.27 1.54 3.96 1.79 -0.09 -5.37 1.47 -1.04 0.03 -0.5 -0.28 -0.1 > 802.229 > 224.6 > 2 5 10 $$$$