5321312 -OEChem-09042102523D 52 54 0 0 0 0 0 0 0999 V2000 -5.0876 -1.7008 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 0.9198 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 0.6839 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 0.2503 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 0.0624 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -3.3023 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -1.4274 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -0.1117 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 0.1319 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 0.9465 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 1.4678 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 0.7170 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 2.2601 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 2.5206 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -0.9209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.7117 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 -0.6602 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.6535 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 0.5926 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.6220 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 0.3727 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.1640 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 0.4020 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 0.2772 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -2.1558 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 -2.1830 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 1.0336 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -0.9770 2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -0.0224 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 3.0978 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 3.5551 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -1.9609 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 2.7339 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.7167 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -3.0643 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.4588 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -1.5330 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 0.3386 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.5488 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 0.5684 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -2.5583 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -1.3935 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -3.0061 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 0.0988 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6422 1.2398 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1142 1.8604 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -0.8756 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -1.8155 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.1922 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 0.9193 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -0.8782 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 -0.1953 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 5321312 > 0.8 > 1 8 7 3 2 5 6 4 > 33 1 -0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.3 23 -0.15 24 0.08 25 0.57 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.06 4 -0.36 40 0.45 5 -0.36 6 -0.57 7 -0.48 8 0.12 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 12 19 20 21 23 24 rings 6 8 9 10 11 13 14 rings 6 9 11 15 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0051326000000001 > 155.0648 > 45.709 > 10076449 9 17489041443690034172 10090160 65 17894625942294898083 10906281 52 18187663374898864785 11488393 25 17630346145957933623 11646440 116 18202014235209121225 11963148 33 18334010636052082331 12236239 1 17748829605398644316 12403259 415 17988921141877642612 12592029 89 18260831449525745714 12788726 201 18334863788297035664 12839892 36 18335689503785020011 13140716 1 18339080522948446329 13533116 47 17603581907603533432 13782708 43 17346034592672331975 13862211 1 18337381742764824839 14294032 229 18191031097516827389 14790565 3 18335990864787780909 1601671 61 18410576176044000453 16752209 62 18334011717818292176 17349148 13 18113054935000422421 18681886 176 18261395593586076868 200 152 16805321080690699173 20028762 73 18128813226061144175 20905425 154 18269275651413762919 21033648 144 16951132914282170461 21033648 29 17489579082499145505 21267235 1 18339368573788703151 21421861 104 17896880946375316931 21781051 124 18262254260438040306 22956985 138 17682675121486464922 23402539 116 18412265055684017445 23522609 53 18043275503075518276 23559900 14 18272094928799443252 23569914 152 14279020410892893067 3004659 81 18334582364575057276 335352 9 18411422817704947141 34934 24 18411699843026492821 397830 11 16701449199365012207 465052 167 17167867443436700952 5104073 3 18340772667080138913 5265222 85 18199759188668802396 59755656 215 18201164260431974591 > 556.61 14.39 2.42 1.64 2.1 1.12 0.29 0.34 0.19 2.27 0.02 -2.57 0.36 -1.27 > 1210.911 > 305.2 > 2 5 10 $$$$