25333148 -OEChem-04262423303D 37 39 0 0 0 0 0 0 0999 V2000 7.3382 2.0396 0.0088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -1.8087 -0.0125 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 0.2798 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 0.7647 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -2.7612 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 0.5713 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.4454 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 0.4066 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 0.4523 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.9145 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.5422 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 0.5033 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.3414 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 0.6730 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -0.4141 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 0.2490 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 0.2011 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.3755 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 -1.3882 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 0.9107 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.4536 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -1.7103 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 0.4264 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 0.3567 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.5947 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 0.5254 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.6855 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 1.1661 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 -0.6204 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1423 0.1739 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 0.1272 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 1.0976 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -0.6882 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 2.4412 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -2.4520 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -0.8147 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 23 3 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 M END > 25333148 > 0.6 > 1 9 12 5 10 6 3 11 7 2 4 8 > 31 1 -0.18 10 0.23 11 0.04 12 -0.15 13 -0.15 14 0.33 15 -0.18 16 0.11 17 0.37 18 0.37 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 -0.15 23 0.49 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.84 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.56 6 0.1 7 0.03 8 -0.15 9 -0.15 > 3 > 6 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 10 11 14 rings 6 10 11 19 20 21 22 rings 6 6 7 8 9 12 13 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01828D9C00000001 > 76.0358 > 30.517 > 10 15 17749389304409956064 10299344 5 17704352164983594279 10595046 47 18060138708630542465 10638233 991 17846498153620588520 106641 1 18260835933962154617 11315181 36 18130787880878416217 12236239 1 17775003466823233049 12516196 113 15647055958294144717 12730499 353 18261394421355365058 12838862 33 18338219549387957896 12916748 109 18411703149666104860 13073987 5 17385716942107207064 13533116 47 18060419071875686426 14170010 4 18334295379545637220 14251764 18 17846779615427137872 14849402 71 18200879577263160049 14856354 85 16845569855730743637 15183329 4 16128661851069881388 15419008 47 17530678810103512237 1577012 14 17775008959770043281 15849732 13 17967253104519361126 19489759 90 16081089260270386853 20157964 124 18410575081169893430 20281389 69 18259982678516276548 21033648 144 18270387412858362644 21033648 29 18188192252529054596 21033650 10 16629150726872074232 21150785 3 15769776884046360976 21236236 1 18340205301710737911 21267235 1 18339647733630393606 21521721 280 18411984662933531251 220451 1 17275100622007580311 22224240 67 18259703414872645635 23035841 295 17203888552880806343 23081809 10 17703791383782922538 23198884 109 16773801397962669463 23402539 116 17988922249572652824 23536379 177 16200433546072099798 23559900 14 18130497647413856776 23569943 247 17343240523410665518 300161 21 18410570721904662576 335352 9 18412548696432241854 34797466 226 17917999373806070132 3545911 37 18408886244115403652 4073 2 18187088399016240826 4258327 124 17896616152935838108 4325135 7 18131912650238344861 4340502 62 17095525075971828682 445580 37 15698010608665084409 5104073 3 18336541729462341514 542803 24 17632857512214220212 5758199 1 18344150289089919155 59682541 35 18113907099841430409 59755656 520 18342172280673009823 > 464.11 20.11 1.75 1.01 2.87 0.81 0 -7.41 -0.02 -2.61 -0.01 1.89 -0.15 0.05 > 988.015 > 261.3 > 2 5 10 $$$$