72678373 -OEChem-03282407023D 71 76 0 1 0 0 0 0 0999 V2000 -0.6745 4.4824 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.9133 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 0.9316 0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 0.6551 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -3.4423 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 1.4681 -0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 2.4956 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.8272 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 1.8674 0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -0.5659 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -1.2662 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -1.6405 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -5.8155 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 0.1806 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 0.4645 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -2.4852 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -2.8215 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -4.6202 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -6.5834 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -7.1946 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 1.8242 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.4993 -0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0918 0.3149 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 1.6017 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 3.2466 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 1.8216 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -0.7810 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 1.8420 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -0.5562 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 0.7375 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.9992 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 0.1478 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 2.0518 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6045 2.2810 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -1.1405 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 3.2597 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -1.6026 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -0.5561 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -2.0439 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -1.1914 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -5.7256 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 0.4426 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -0.4636 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -2.1708 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -2.9631 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -3.5411 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.4949 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -4.4415 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -4.8552 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -6.9762 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -6.2775 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -7.2985 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -7.9998 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 3.2171 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 3.5012 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 2.6813 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 3.4655 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 -1.8021 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 2.8722 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -1.4080 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -0.1205 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 4.9438 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 2.8312 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4799 2.7893 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6795 2.2491 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.9674 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -1.2465 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -1.2346 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 4.0241 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 3.6921 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 3.0354 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 62 1 0 0 0 0 2 26 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 55 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 8 61 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 72678373 > 1 > 1 104 93 47 59 15 109 75 26 106 111 63 113 89 2 96 48 35 60 118 62 73 12 103 40 34 30 105 99 67 64 87 77 32 101 115 100 83 44 49 121 66 53 38 29 61 85 23 69 11 82 65 5 117 78 84 17 112 56 107 42 19 119 74 22 98 108 91 71 110 57 58 37 86 21 116 16 31 54 43 81 28 9 33 10 36 24 45 114 88 51 79 52 18 50 76 55 70 92 25 94 39 102 27 4 3 7 95 80 72 20 90 68 46 8 97 13 120 14 6 41 > 44 1 -0.68 10 0.18 13 -0.19 14 0.3 15 -0.18 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.02 41 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 53 0.1 55 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.4 7 0.03 8 -0.49 9 -0.41 > 9.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 31 32 33 rings 5 7 15 21 23 24 rings 6 23 24 27 28 29 30 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FBE500000001 > 94.1983 > 71.224 > 10074138 170 18197479930486323218 102385 1 17834395614258867813 10940486 97 18046352108724679940 11014199 57 17689429812721262822 11135926 11 18410288087223810197 11297750 10 17541670413535185021 11578080 2 17558255799322118384 11719270 70 18411135818793385137 13140716 1 18267309910188432553 13692114 37 18339635767714922451 13757389 114 18266468796155197174 14028597 1 17703516480422946625 14725015 67 18197225750522475822 14790565 3 18410856581357810336 14866123 147 18196648708074733718 15420108 30 18201712934526098591 15775530 1 17833264221136183765 15815584 197 18197242320189811727 15927050 60 18341895225112638990 16728300 4 17680405790032196986 20028762 73 18272085058679669647 21033648 29 18200868603616203833 21583282 1 17242747625858472548 21703447 108 17902510385801703571 22223350 30 17840306949382871681 22956985 138 17905049153486044838 23516275 137 18264508207999001618 23559900 14 17617091409263323595 3178227 256 18339935887039033785 3383291 50 18412258476232216562 3411729 13 18341616954206858577 3418910 222 17402898817933653554 4093350 32 17060064679551898885 4461854 278 18194138510797942619 5171179 24 17761779464081800547 5265222 85 18268719475046409924 5385378 56 18269845233429769905 5912855 24 17904765832168742884 6669772 16 18271811198664248110 > 692.48 13.86 8.38 1.21 3.59 21.43 -0.21 -15.25 6.82 -3.04 -2.44 -0.38 -0.22 -0.76 > 1498.294 > 380.1 > 2 5 10 $$$$