312589 -OEChem-04252409283D 39 41 0 0 0 0 0 0 0999 V2000 -0.9549 3.3188 -0.1040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -0.3516 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -1.6652 -0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 2.4878 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -0.2828 -0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 0.7716 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 0.0970 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -0.0102 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 0.4235 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -0.6424 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 -0.7480 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 0.0625 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.6740 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -0.7078 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -0.9050 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 0.1755 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 1.6980 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.5363 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.1937 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -0.0293 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 -2.3947 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -1.3141 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.1847 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 1.1798 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 1.0675 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -0.3454 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 1.5106 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 0.1373 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -0.3149 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -1.7272 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -1.8360 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3680 -0.4987 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -1.0225 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.3552 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 1.7130 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 -3.0536 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 0.7973 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -3.3947 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4516 -1.4719 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 312589 > 0.8 > 2 11 19 5 1 17 8 21 25 24 10 12 3 27 26 20 23 14 7 15 22 4 9 16 13 18 6 > 27 1 -0.14 10 0.28 11 0.28 12 0.37 13 0.11 14 0.47 15 0.09 16 0.09 17 0.15 18 0.47 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 3 -0.57 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.81 6 -0.87 7 0.27 8 0.27 9 0.27 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 13 14 15 16 17 18 rings 6 15 16 19 20 21 22 rings 6 2 5 7 8 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0004C50D00000002 > 58.7886 > 45.692 > 10 15 18060411444271848762 10319926 262 18272649030761135928 10912923 1 18040439888994674916 11089746 13 11815889068771714426 11315181 36 18260832604729776588 11545043 162 18201998820333689944 12107183 9 17758392972663302202 12166972 35 17603588577049401916 12236239 1 17967256407496878548 12403259 415 17561085791732244724 12596602 18 18186799188950830536 12839892 36 18411417289100965438 13140716 1 18126299764539543753 13288520 33 18335424582002281375 13533116 47 17822577213391144620 13668630 136 16153428346296213594 13862211 1 18339645650386853311 14341114 176 17988923384303771352 14420673 8 18051413964323305390 14849402 71 18189614016671686404 15042514 8 18410860932212324973 15183329 4 9006788605182708616 15188451 53 18335692862739420138 15348495 7 17560515218085733802 15685185 35 17175199211380903796 17349148 13 17749394767048985898 17844677 252 18343025506149198296 17857418 61 17894909633548281082 1813 80 17677320744476847188 18927931 339 18342459253149512359 19377110 9 18113894992677145920 19784866 240 17240484723226726207 200 152 16588021312116706180 20645477 70 14996276990930325496 21033648 29 17203315685615829504 21267235 1 18336276711792707351 21792934 111 18342175601146712953 22061861 79 14490187202986354642 22182313 1 17916322570927904951 2297311 6 18342469123042374244 2303208 19 17632025169718136990 23366157 5 17828770882465336117 23402539 116 18342175592187428807 23522609 53 17751951084814322540 23557571 272 18129958805148745644 23559900 14 18266455584952287049 23845131 108 17480599148082857145 25147074 1 18114762502260201748 3004659 81 18041282153323992766 335352 9 18410860975963611053 351380 3 17967248719679738682 4409770 3 18114734920687206085 5104073 3 18197793287310655937 5364581 5 17915161641521406504 559249 180 18113333094578878607 573450 72 18334295353311291332 57724786 102 15553875715685274650 > 427.05 14.95 2.5 1.1 20.42 1.5 0.23 -6.85 4.11 -3.95 0.06 1.4 -0.12 -0.55 > 906.524 > 238.9 > 2 5 10 $$$$