53745560 -OEChem-04242420093D 40 42 0 0 0 0 0 0 0999 V2000 -7.5222 -1.2095 -0.4928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.5827 0.5708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -0.8153 -0.1067 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5489 -0.2881 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.3233 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.0532 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 1.0158 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 -1.0382 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -2.1857 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.1979 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 1.6943 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.4499 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -0.0404 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 0.7088 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 -0.3654 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 0.9788 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -0.6478 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 1.3022 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -0.8929 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 1.0572 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.5873 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 -1.4258 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 -2.0873 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -2.5759 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -2.8060 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.2763 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -1.2178 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 2.7402 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.7280 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0476 1.4949 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -1.3248 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 2.1616 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -1.7570 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 1.7492 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5019 0.2619 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4126 1.6098 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 0.5940 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -1.4807 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 -2.3679 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 -1.3591 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 3 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 1 3 1 M END > 53745560 > 0.6 > 2 3 1 > 31 1 -0.18 10 -0.11 11 -0.15 12 0.03 13 0.1 14 -0.18 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.37 22 0.37 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.84 5 0.33 6 0.33 7 0.04 8 -0.15 9 0.51 > 3 > 4 1 4 cation 5 2 3 5 6 7 rings 6 12 13 17 18 19 20 rings 6 5 7 8 11 15 16 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0334179800000002 > 76.7409 > 20.368 > 10 15 16702009891120431370 10299344 5 18335421257697724018 10411042 1 18053943142268730519 10595046 47 18409168796411864233 10730089 173 18342177761045627625 10968037 39 18335139795495054497 11315181 36 18411421722124133601 11524674 6 16486971812768402431 11719270 70 17988925544625349078 12091667 2 18408888434543579929 12107183 9 17615403662692521928 12166972 35 18409730681271970536 12236239 1 18407760331070581512 12516196 113 17561363985201220424 13073987 5 15984554303487592074 13288520 33 18343864429489747073 13533116 47 17822003169420991274 13862211 1 18272367616504843311 14170010 4 17603868923383578380 14251752 14 18413106151877234008 14251764 18 18407760339481057580 14251764 46 18410573989456993943 15183329 4 18260546718779207984 15419008 47 16630804391927713904 1577012 14 18335984177375501305 15849732 13 17676488367304169735 16120349 18 18114180891591763972 18681886 176 18342734148194094928 19489759 90 17704073980184038321 20281389 69 18261110772703280900 21150785 3 17967813868619193415 21267235 1 18341333379476462939 21315763 28 18410573993752110624 21792961 116 18334570253964482135 22224240 67 13542456562966322300 2297311 6 17846502525939162329 23035841 295 18412262826485129659 23402539 116 18273492377865596477 23522609 53 18191334648187556876 23536379 177 18408604751484245688 23559900 14 18271517718826599121 23569943 247 17387402438141618970 29717793 49 18412269428577799076 3004659 81 18408039624109174736 335352 9 18411699915160001517 34797466 226 17346323730593235132 3545911 37 18413389830420093784 397830 11 16056016095504856498 4073 2 17895762932313396178 4214541 1 18411138043296332993 4325135 7 18412544315021962591 4340502 62 15626504987008075004 5104073 3 18341618164965910072 542803 24 18113900463573768520 54446538 1 18407760343575948093 559249 180 18411697677767097375 59755656 215 18131357375813728254 59755656 520 17313103072716835875 67856867 119 18338518655057836068 > 448.51 21.58 1.68 0.82 10.47 0.15 0 3.24 1.51 -1.15 0 0.44 -0.02 -1.75 > 947.91 > 256 > 2 5 10 $$$$