57383415 -OEChem-04252406453D 54 57 0 1 0 0 0 0 0999 V2000 -3.9456 1.2186 -1.5312 S 0 0 1 0 0 0 0 0 0 0 0 0 1.9516 -0.8489 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 2.7082 -1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -2.7006 -0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 0.3739 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.2077 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -1.5975 -0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 0.1812 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.7099 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 0.1300 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -0.7905 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8132 -0.9512 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 0.4682 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 1.1138 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 0.2076 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -0.4479 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 0.4404 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 0.8752 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.6399 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 0.5965 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 1.7377 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -0.7663 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 1.9551 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -1.7416 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -2.7516 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 1.4536 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -1.2686 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.9530 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -0.4062 2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 1.0157 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -0.7390 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -1.6759 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -0.5518 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8668 1.1046 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1810 -0.0592 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 0.1189 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9732 -1.6335 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6726 -1.9395 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8499 -0.9021 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.1029 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -0.5123 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 0.5580 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 2.1345 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 2.0239 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -1.6480 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.6091 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 2.9826 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -3.3607 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -2.4238 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -3.3750 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 2.5182 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 -2.3285 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 1.6250 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 -0.7948 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57383415 > 0.8 > 1 9 116 24 114 64 102 108 54 132 52 56 115 78 45 110 79 106 135 88 97 60 39 66 99 12 121 51 32 57 84 63 3 123 119 93 129 76 111 59 89 118 17 95 92 35 103 82 130 16 71 128 109 107 81 75 31 85 96 61 50 36 100 37 15 28 5 87 101 26 40 62 20 22 125 11 80 34 42 47 105 44 83 6 55 122 49 133 18 10 65 134 58 73 30 41 25 33 72 113 19 104 127 77 48 2 91 98 68 124 14 74 7 53 67 29 120 43 112 136 69 90 86 38 8 27 70 23 13 117 21 131 46 4 94 126 > 34 1 0.37 13 0.27 14 0.3 15 0.54 16 0.12 17 0.09 18 0.06 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.5 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.48 8 0.27 9 0.27 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 16 17 18 19 21 23 rings 6 20 22 26 27 28 29 rings 6 5 8 9 10 11 12 rings 7 1 7 16 18 20 22 24 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 036B99F700000001 > 87.1891 > 45.692 > 10165383 225 18131074801926503545 10299344 5 18334860524253285162 10554248 39 10952057749782831192 11135926 11 18342452608925133534 11524674 6 16988841704949585158 11973863 73 18188203205243759946 12082328 90 16877659042099088812 12104220 1 17775008963901792497 12166972 35 17022626390484037532 12236239 1 17748824099466744764 13914758 101 14476962268510968096 14444916 359 18271817800013449902 14856354 85 17749677384603483955 15021287 119 18259989300849646421 15183329 4 18410567388746478886 15352257 5 18408323285588346418 1577012 14 17313098623847875020 17093844 174 15841830053740206351 18608769 82 18040441005485673210 20105231 36 18335994099182900618 21150785 3 14996285825625253656 21267235 1 18335137643853667303 23035841 295 18411418419172723112 23522609 53 18194146168239347028 23559900 14 18058998601742524952 2838139 119 14333132957858887979 4093350 32 15984833584522336726 4325135 7 16008752419990275721 444769 64 18413109463302501986 44802255 64 15430301501166678191 5104073 3 18059284495902603064 5381727 24 17203894068294151403 6009941 240 16917355839572580466 7226269 152 16917074343379126329 999808 66 17894635859004762370 > 568.1 23.93 2.2 1.62 55.28 0.51 -0.35 3.46 -5.95 -3.56 0.95 -1.95 0.18 -0.7 > 1206.521 > 316.4 > 2 5 10 $$$$