13373555 -OEChem-04242408533D 48 50 0 0 0 0 0 0 0999 V2000 2.2789 6.0062 -0.1098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -0.1446 0.0860 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -0.4072 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.4525 1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0343 2.5171 -0.1542 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.1759 0.6510 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -2.7810 -0.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.7927 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 1.2637 -0.1648 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4989 -4.2142 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -4.9670 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -4.2969 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -2.8837 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -2.0911 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -2.0515 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.7376 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -0.9434 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 0.4413 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -1.6127 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 1.5967 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 1.1756 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -0.8783 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 0.5159 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 2.2564 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 2.2585 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 3.6277 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 3.6297 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 4.3144 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -4.6481 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -4.3564 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -6.0062 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -4.9887 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -4.2771 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -4.8744 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -2.4892 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -2.9393 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -1.1284 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -2.6424 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -2.6655 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -1.1871 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 0.9633 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.6980 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 2.2602 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 -1.4259 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 1.7380 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 1.7429 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 4.1480 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 4.1515 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 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 35 1 0 0 0 0 13 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 13373555 > 0.8 > 1 15 5 12 2 16 14 18 6 7 11 3 17 10 4 13 8 9 > 34 1 -0.18 10 0.37 13 0.06 14 0.44 15 0.37 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 1.5 20 -0.01 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.79 8 -0.64 9 0.91 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 6 17 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 7 10 11 12 13 14 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00CC107300000001 > 69.3548 > 45.771 > 10439779 11 18340761525280689240 10483366 6 18337410253506738262 10675989 125 18343586269516464713 10937287 8 18122343742291483654 11059845 2 17764563793224006152 12107183 9 18048861177860150008 12293681 4 17256232753335556367 12925494 130 18410856539167942377 13590594 115 17689166607865991003 1361 2 18193836174921630429 13617811 41 17619052276893341039 138480 1 18267024959891621714 13878862 14 18190160322924333143 13944108 23 18262807250425579972 13965767 371 17970331819166685596 14068700 686 18120945155534231435 14251764 75 18124327252968863849 14466204 15 18410289199525342258 14468879 13 18045506575492012491 14790565 3 18194685006134890679 15082195 135 18339906179013692439 151778 21 18337674229779083296 15320467 1 18410576163017180357 15400415 2 18122625222023364169 155225 5 16969424595596464708 16067690 210 16176481050776910752 16988056 13 18338796693727881092 16992727 255 18044958989581809772 16993438 75 16750731135862454585 18681886 176 18412823595223399490 21133410 127 18040713701302442133 21315764 268 18262515876329311031 21344244 78 17756408384246180674 21860390 5 18200037226749023342 23559900 14 18339920420666595739 245318 6 17897737684650171701 3103668 31 16969715386377475887 3298306 158 18271525420182871953 4015057 19 18264483984868468299 4760202 170 18048580536234104573 53794403 172 18338520862391367061 550186 72 17833270105963721079 6371009 1 18196069256877566450 7808743 9 17474390652655017168 9849439 229 18052529164759459345 9981440 41 18192993948745878707 > 543.53 12.07 8 0.98 24.21 0.55 -0.05 10.82 0.61 -10.11 0.46 -0.93 0.36 -0.07 > 1136.277 > 309.5 > 2 5 10 $$$$