71268047 -OEChem-03282408233D 43 45 0 1 0 0 0 0 0999 V2000 3.4179 -0.4560 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 2.5399 0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -0.5696 2.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -2.2715 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.0613 2.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -2.2540 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 0.0862 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.3140 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.9596 -1.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -0.5629 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 1.4987 -0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 1.3189 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5176 0.6130 -0.5347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1620 0.3512 1.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5983 -0.3568 -0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1927 -1.7403 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.7326 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -1.1387 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -0.1522 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 0.2696 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8077 -0.1797 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 2.2562 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 0.7455 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -1.4370 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.5644 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 1.2737 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 0.8322 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.2739 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -2.4265 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -1.6986 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 3.1124 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.0637 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -1.8608 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -3.1533 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 0.3366 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -1.4523 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 3.2338 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 1.6519 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 1.0423 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -2.0309 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -1.1765 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 0.6750 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8832 -3.0376 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 36 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 71268047 > 0.8 > 1 42 57 40 80 84 51 86 34 27 45 52 53 92 72 90 67 38 79 60 55 46 94 88 33 93 58 14 81 13 48 31 75 91 29 78 41 73 54 59 82 56 64 19 87 24 70 47 61 71 23 76 15 44 39 62 50 28 89 85 43 9 16 37 20 21 66 36 35 83 74 10 8 17 77 63 49 6 25 2 30 18 7 32 3 26 22 65 12 11 4 5 68 69 > 32 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.37 22 0.47 23 0.28 24 0.28 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.4 36 0.4 37 0.15 4 -0.68 42 0.4 43 0.4 5 -0.68 6 -0.68 7 0.05 8 -0.57 9 -0.57 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 18 cation 3 7 9 17 cation 3 9 11 22 cation 5 1 12 13 14 15 rings 5 7 8 17 18 19 rings 6 9 11 17 19 20 22 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 043F76CF00000001 > 55.2689 > 97.044 > 10366900 7 17603871074523669560 11796584 16 15213292050221853961 12236239 1 18272372014514333719 12403259 118 15770060519111897665 12403259 226 18336255752711362908 12403259 415 18336540543365811804 12422481 6 18060702788371918623 12596602 18 17989204867332476779 12616971 3 15554436388989510540 13533116 47 18272369802057504704 13544653 18 17748823025545410133 13862211 1 18186796998185264939 15788980 27 17530679918678911335 15880784 105 18343585165967494067 17349148 13 17530966873664730583 17844677 252 18411984645896508613 1813 80 17676204688587165373 18222031 100 17894628171087194461 18927931 339 18113902633196839487 20028762 73 18341325686468317535 20715895 44 12966851186926368074 21150785 3 11891345274303649291 21267235 1 18187653483024725055 21682296 61 18341899528342431950 22182313 1 18191870024623913743 23402539 116 18333445444098221751 23522609 53 18123222110549467148 23559900 14 16733274537682439820 293599 30 10879996873793308839 312425 54 18202566163801752627 34797466 226 13262683612490376035 4340502 62 16200436879177913679 465052 167 17749117685597057026 5104073 3 18131073766042995347 59755656 215 18187926114806548951 7495541 125 17060052700613849139 > 433.79 13.67 2.16 1.34 4.81 0.31 -0.61 -6.6 -2.03 -0.63 0.71 0.34 -0.01 0.29 > 921.514 > 237.9 > 2 5 10 $$$$