68862887 -OEChem-05042422353D 52 55 0 0 0 0 0 0 0999 V2000 -2.7257 -0.5725 2.1676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 1.0613 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.5740 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.7301 -0.8289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.5547 0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -3.0011 -0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -4.0861 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -5.2548 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -0.2796 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -1.8712 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.6110 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.7721 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.6023 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.4886 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 0.6371 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.1571 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.9338 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 0.5996 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -0.5566 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 1.8507 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -2.9229 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 -0.5669 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 1.7313 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -4.0549 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 -0.6018 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 1.6966 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 2.1443 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.8330 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6478 0.5300 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 3.4203 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 4.1090 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 4.4027 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -0.2172 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.1899 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.7481 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.3559 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 1.3353 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 1.5390 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -2.9532 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 0.4278 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 -1.4542 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5783 2.6469 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1878 -1.5098 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8263 2.5779 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 1.4386 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 2.6175 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6365 0.5031 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 3.6503 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 4.8741 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 5.3963 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -6.0735 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -5.2806 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 10 2 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 68862887 > 1.2 > 1 67 18 94 30 68 49 65 9 70 81 78 2 39 15 86 17 47 45 71 32 85 88 7 61 74 58 79 56 27 59 69 48 10 11 57 89 50 90 43 87 22 64 16 55 92 83 36 53 29 91 44 31 80 41 42 24 3 35 21 82 40 25 95 73 23 93 28 8 12 38 51 37 75 14 63 72 13 34 26 54 77 60 46 84 52 19 76 62 4 6 33 20 66 5 > 50 1 -0.18 10 0.41 11 0.08 12 0.09 13 -0.15 14 -0.15 15 0.42 16 0.18 17 -0.15 18 -0.14 19 0.54 2 -0.36 20 0.12 21 0.16 22 -0.15 23 -0.15 24 0.72 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.4 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.6 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.4 52 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.1 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 4 6 7 8 24 cation 6 18 22 23 25 26 29 rings 6 20 27 28 30 31 32 rings 6 6 7 10 12 21 24 rings 6 9 11 13 14 16 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041AC3A700000001 > 122.9682 > 50.748 > 10165383 225 18260835917241312716 10391435 84 17968095370315546731 10411042 1 17979636733155624366 10675989 125 17773866674753754800 10939801 23 18271242850422563711 11181472 205 17915187824132763177 11578080 2 18339922722816149475 12522641 24 18339644442920307023 12730499 353 18408886226482087726 13533116 47 18337110051639121103 1361 2 18336543905908089828 13955234 65 18337664222711271802 14400156 413 18337659829298059517 14415360 78 18054787553332967640 14461889 52 18041002881760483091 14565420 104 18410851096863505792 14675020 138 18200577203645169096 15183329 4 16630531765064167185 15276724 80 18267585715913866037 15419008 91 17749658611960868773 15890870 6 18338801221404782188 19427546 62 18409728495586823230 1979834 28 18114179752750100108 20505436 4 17988357178311453220 21033648 29 18196080278302387648 21049683 271 18189057487424704854 21130935 74 18335144159994561603 21344244 78 18054491531786763474 21521721 280 18412266138648739395 23522609 53 17775295945928520129 23559900 14 17749965362113078086 23845131 108 18336828714407702474 3178227 256 18410284780130711874 34797466 226 18131639962996765781 397830 11 18336550516733144425 4073 2 18336266834133018963 4093350 32 18408039611250646809 44317340 157 18337384951247651197 44555599 121 18058455301264762513 4760202 70 18200021993507067023 5109719 28 18338523040171888377 6697151 62 17686025346211211143 8988823 20 18338800009411218695 9849439 229 18264490775169948932 > 623.77 21.7 5.47 1.26 42.46 3.36 0.16 -17.58 1.89 -14.33 1.53 0.37 -0.31 1.57 > 1352.436 > 337.9 > 2 5 10 $$$$