70296049 -OEChem-03282416593D 56 60 0 1 0 0 0 0 0999 V2000 -4.0944 0.5608 1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -0.0950 -1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5765 0.4207 -1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 -1.7023 1.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 1.0688 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -0.8231 -0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -2.8949 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 1.4203 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -1.2972 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -2.1824 0.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 0.9057 -1.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 1.3613 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2667 1.1341 -1.1975 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6660 1.0337 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4516 0.2843 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9558 -2.0471 -0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8688 -1.9310 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -2.3444 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -2.0829 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -1.2249 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -0.1332 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -0.9752 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.1061 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.9700 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 0.3571 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -2.2672 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 0.8708 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.0215 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 2.0234 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 2.6150 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 3.8472 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 2.4063 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 1.9300 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 2.0423 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 0.7038 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.9169 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -1.0607 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -2.7938 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.4880 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -3.0743 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -2.5673 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -1.1122 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 -1.7502 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5278 -1.4969 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -3.8552 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 3.0064 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -0.7504 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 0.9290 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9866 -2.6646 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -3.2481 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.4039 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 2.4455 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 2.4383 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 3.5839 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 4.4584 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 4.4701 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 47 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 49 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 24 2 0 0 0 0 9 21 1 0 0 0 0 9 26 2 0 0 0 0 10 22 2 0 0 0 0 10 26 1 0 0 0 0 11 25 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 70296049 > 1 > 1 88 20 17 54 46 33 110 4 69 68 27 81 42 106 101 37 103 102 107 50 63 91 89 74 56 90 44 104 24 73 30 2 26 58 80 60 67 19 45 53 41 31 38 92 6 51 114 112 47 43 87 9 111 84 97 75 28 15 16 70 77 78 14 86 62 72 65 40 13 35 83 79 100 3 64 52 109 10 22 59 66 49 113 48 23 18 8 95 98 12 71 11 76 32 5 96 36 34 7 21 99 25 105 57 55 108 85 82 93 94 29 39 61 > 39 1 -0.56 10 -0.62 11 -0.62 12 0.54 13 0.28 14 0.28 15 0.28 16 0.37 18 0.27 19 0.27 2 -0.68 20 0.28 21 0.11 22 0.41 23 0.23 24 0.04 25 0.41 26 0.47 27 -0.15 28 -0.15 29 0.16 3 -0.68 30 -0.14 31 0.14 4 -0.68 45 0.36 46 0.15 47 0.4 48 0.4 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.9 8 -0.57 9 -0.57 > 7 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 cation 1 7 donor 3 5 8 24 cation 3 6 10 22 cation 3 6 11 25 cation 3 9 10 26 cation 5 1 12 13 14 15 rings 5 5 8 21 23 24 rings 5 7 16 17 18 19 rings 6 11 25 27 28 29 30 rings 6 9 10 21 22 23 26 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0430A1F100000001 > 108.496 > 91.64 > 12236239 1 17988920055867803093 12403259 226 18045499708176857254 12403259 415 18187364290392684325 12616971 3 17775281634474575007 12730499 353 18342183310280667088 13140716 1 18409168809650486506 13533116 47 18272650138651974224 13540713 4 18264220252074941314 13782708 43 18335709295068458666 13955234 65 18413668020274493480 14170010 4 18271801299312645866 15081414 286 18411142467060335633 15196674 1 18335143081393040291 15799311 1 16917073273921960551 15840311 113 18339924814961737997 17844677 252 18341334384019190973 20028762 73 18130217160522958079 20554085 129 17631152256613277152 21033648 29 17749102262512091069 21859007 373 17532632565061731380 22149856 69 18263102006316213737 22182313 1 18261962932874449923 22393880 68 18041838403334225287 23559900 14 18113907035026627862 3411729 13 18410850002253494088 350125 39 18409169875060234290 484989 97 18263098694306350658 495365 180 18059849584976486618 5104073 3 18409173182095538193 513532 50 16917344853858412448 5912855 24 17844516902408016239 59755656 215 18409730656456455236 633830 44 18339916014003230525 7495541 125 18335707075028958090 9962374 69 18200864111164833958 > 579.62 15.19 3.48 1.37 14.41 0.51 0.05 1.69 0.43 -6.85 -0.48 0.59 -0.1 2.42 > 1269.721 > 310.8 > 2 5 10 $$$$