70634093 -OEChem-04192419023D 47 48 0 0 0 0 0 0 0999 V2000 -1.6998 -3.4499 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -3.5503 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 5.0722 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 4.7556 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 4.1891 0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 3.7043 -0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -5.1695 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -4.2800 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -4.3603 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -2.2128 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.3744 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -1.1450 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.2771 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.0216 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.2752 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.3048 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 0.0186 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.1136 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -0.0806 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -0.7628 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.0787 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 1.6169 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 1.2655 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 2.7860 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 2.4796 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 4.0568 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 3.6752 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -5.8303 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -5.7963 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -4.9050 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -3.7027 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -3.7630 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -5.0469 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.2900 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.3506 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -2.8323 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -3.1134 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 0.9098 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.7404 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -0.6338 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.0215 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 1.6262 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 1.1834 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 2.8484 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 2.6336 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 5.9434 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 5.5807 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 26 1 0 0 0 0 3 46 1 0 0 0 0 4 27 1 0 0 0 0 4 47 1 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 3 0 0 0 22 42 1 0 0 0 0 23 25 2 3 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70634093 > 1 > 1 7 19 8 5 3 18 4 6 13 14 2 25 15 23 16 9 20 24 21 10 12 11 22 17 > 40 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.18 23 -0.18 24 -0.14 25 -0.14 26 0.71 27 0.71 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 47 0.5 5 -0.57 6 -0.57 8 0.28 9 0.28 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 26 anion 3 4 6 27 anion 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > 27 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0435CA6D00000001 > 83.8489 > 50.861 > 100830 39 17905322185290475856 10928967 22 9294441831369720876 10937287 8 18410007736668421271 10951579 204 17976837698843049532 11059048 146 18411702062681072668 11434127 23 18126564763537093260 11476731 47 17977367358256773261 13617811 41 18267286811811343529 13974486 27 16754952775467581732 14251764 75 18341060627051427225 14394314 77 18050855713200827171 151778 21 18193558857119821363 15320467 1 18194683893559519532 15322535 138 18339066181509455904 155225 5 18122627420924871680 15961568 22 17475800230925248230 16992787 43 18266451204766348551 20771845 165 17622185868137236966 21315764 21 17981886337601874171 21475661 188 17688308989492241803 21860390 5 17264682522213456415 325973 47 17257088169119121037 4487111 67 18266456692679673448 469060 322 16157619852225812094 4760202 170 17111552404401474749 550186 7 17910406305244125806 5776283 40 18266200378221899582 6201320 215 17836074951658452768 7808743 9 18122624118057623914 > 520.43 10.52 8.93 1.07 2.02 3.19 0 16.6 -0.07 -1.04 0.02 -0.03 -0.24 -0.69 > 1094.831 > 292.7 > 2 5 10 $$$$