72054374 -OEChem-04192418593D 42 45 0 0 0 0 0 0 0999 V2000 8.2540 2.2138 0.0136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -1.8248 0.1440 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1285 0.0919 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 0.2963 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.7241 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.7418 -1.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -1.0082 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 1.3086 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 -0.8109 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5193 1.3819 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 0.3287 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 0.8393 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -0.1493 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 0.3938 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 0.8718 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -0.1169 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 0.4277 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.5466 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.4059 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.4738 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.8711 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 1.4382 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 -1.2832 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.0349 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 -0.3087 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.7576 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 -1.4964 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -1.6700 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 1.0316 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 2.2991 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 -1.7666 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5069 -0.4298 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 1.7761 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 2.0502 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 1.2069 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -0.5385 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 1.2703 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -0.4902 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.3502 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 2.4874 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 -2.3304 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -0.6221 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 26 3 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 3 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > 72054374 > 0.8 > 1 8 9 5 10 4 7 2 6 3 > 34 1 -0.18 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.18 18 0.11 19 0.33 2 -0.08 20 0.23 21 0.04 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.49 3 -0.56 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.56 7 0.37 8 0.37 9 0.28 > 4.2 > 8 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 2 5 19 20 21 rings 6 11 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 6 3 4 7 8 9 10 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 044B766600000001 > 80.732 > 40.669 > 10 15 18040432231495293072 10050765 1 18051131389343648337 10299344 5 18131068238419915943 10319688 140 14404360368836041180 10411042 1 17905606607047560642 106641 1 18335985354122459923 10835480 77 18337668608453058445 11315181 36 18342740711658497233 11638347 137 16877655748196803040 11719270 70 18272367542652239894 12236239 1 17346600737875075536 12516196 113 18260548917845025348 13533116 47 16988563442635005966 13885169 127 18260829272463045133 13914758 101 13334728012457128343 13968360 50 18202002084098229470 14118638 360 16056609707176549594 14123256 10 17561363976141540338 14251764 18 17749108893777779356 14251764 46 18335139787158282059 14856354 85 16774076298225554885 14933364 13 18335701628504057149 15131766 46 17534354624384796260 15419008 47 17821440262096269197 1577012 14 18201148936553197286 15840311 113 18261396676914744508 15849732 13 18410293627124869732 17093844 174 17676207958223094665 18006028 8 11241968183236927222 18335252 98 18409171021901249419 20105231 36 14620797128160829093 20157964 124 18411702063303311414 21033648 29 18336812148861298928 21049683 271 18272931652653065537 21130935 74 18187928330930552899 21150785 3 17632858628900708825 21365058 27 16988848293471751751 21521721 280 18130787884097340994 22224240 67 18334294266505418731 22956985 138 13408729470603452456 23559900 14 17313390070736496025 249057 3 15482664706139211536 3178227 256 18201443596778637803 3383291 50 16660657279968573769 34797466 226 18273500057483107390 4073 2 18040441017964796107 4325135 7 18408603665105439583 5486654 2 17846498136171297207 5758199 1 18060422417027358731 59682541 35 18114184171896576072 67123 10 18409166627991170481 > 519.97 25.35 1.88 0.92 4.98 0.4 0.05 -8.73 1.55 -2.08 -0.39 0.67 0.12 0.63 > 1113.587 > 289.5 > 2 5 10 $$$$