59693505 -OEChem-03282406433D 36 38 0 0 0 0 0 0 0999 V2000 6.7210 -0.2764 0.9780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 1.0519 -1.4546 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -0.6322 0.3562 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3772 2.6116 1.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.1202 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -1.6500 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -0.1264 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 0.8455 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -0.4869 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 1.4833 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -0.4774 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -3.0289 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.1468 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 1.1158 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 0.3388 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -0.0341 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 0.6364 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -1.0910 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 0.2500 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -1.4775 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -0.8069 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 1.7277 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -1.3893 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -1.6735 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -1.2341 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 2.2384 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -1.5013 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -3.3180 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -3.7744 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -3.0690 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 1.6041 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 1.3799 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -1.6248 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 0.7619 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -2.2997 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 -1.1076 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 22 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 3 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 1 3 1 M END > 59693505 > 0.6 > 2 14 6 7 5 12 10 9 13 8 3 1 4 11 > 30 1 -0.18 10 -0.15 11 -0.11 13 0.18 14 -0.15 15 -0.18 16 0.03 17 0.07 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.48 25 0.15 26 0.15 27 0.15 3 -0.18 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.56 5 0.33 6 0.51 7 0.33 8 0.04 9 -0.15 > 3 > 4 1 4 acceptor 5 2 3 5 7 8 rings 6 16 17 18 19 20 21 rings 6 5 8 9 10 13 14 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 038ED9C100000002 > 55.4117 > 20.368 > 10090160 65 18040432196133325714 11045977 3 14707212144939407228 11059845 2 17338994136383196890 11315181 36 18411416245972038421 11421498 54 18411980221900411200 11595378 159 18201153261474344817 12107183 9 17693099561269334051 12166972 35 18187645855416509045 12236239 1 18410011048183210725 12596602 18 18412543232162897513 12788726 201 18202847630826513851 12916748 109 17846785117290650756 13631057 29 18264768947327507475 13862211 1 17749380452387238050 14251764 18 18334574668668577324 14386348 63 15791452621568257025 14849402 71 18339640174425435432 16988056 13 15387273959843986105 17349148 13 17967532376177893841 17844677 252 17489591190107086664 19377110 9 18411422791401984267 19489759 90 17988926673652555885 200 152 18113613500177343621 20028762 73 18408036321585714438 20511986 3 18337381652797501481 20645477 70 17458337529090407774 21033648 144 17677611041373834828 21033648 29 16443612606039392733 21033650 10 17843434875512700772 21054139 6 18336255851237368655 21065198 48 18340767036124454907 21133410 230 14450795665839968835 21267235 1 17748821883637919314 21623969 137 17603310362206173563 21792961 116 16081365212683987514 221357 26 12895076184925971147 22224240 67 18334005121497657538 2297311 6 17417820569242123085 23402539 116 18201997750670769917 23536379 177 17775287153697616750 23557571 272 17131847455665062837 23559900 14 13262403284148361191 23569917 315 18261114088745854642 23569943 247 17972593283000796194 3004659 81 10665234760797686963 335352 9 17967250923815554742 34797466 226 16988289784387925996 3633792 109 18188480286685249815 42630746 31 18260547810318521414 465052 167 16877657955667554930 474 4 18114751519986133660 5104073 3 17489039145239328771 542803 24 18413109476477294461 7495541 125 16917064516193207178 7808743 9 17774169976922555145 9849439 229 17125660315190141273 > 448.51 15.28 2.05 1.45 0.14 0.74 0.26 -0.63 1.16 -0.2 0.61 0.81 -0.52 -2.96 > 954.415 > 252.2 > 2 5 10 $$$$