71267800 -OEChem-04242421173D 45 47 0 1 0 0 0 0 0999 V2000 -3.0581 -0.0499 -1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -2.3733 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 1.1970 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 1.6775 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 0.8734 -1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -0.2773 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 1.2838 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 0.5427 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -2.2775 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.7169 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -1.0790 0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2370 -0.8845 -0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0673 -0.0106 0.8196 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3289 0.1468 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9023 1.4868 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -0.9494 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.0606 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 0.0363 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -0.3885 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 0.0963 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 1.9683 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -2.5663 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -0.2608 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.4645 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 -1.0023 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -1.8258 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -0.2815 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -0.6628 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 1.5068 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 2.3154 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -3.0261 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 1.8252 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 1.0308 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4975 2.5358 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -0.7565 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 0.8971 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 2.2830 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 2.4948 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -3.6219 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -1.0806 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -0.5575 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 1.9907 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 2.2607 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 3.5464 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 0.6101 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 22 2 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 71267800 > 0.8 > 8 62 65 79 13 166 50 61 127 105 162 92 164 78 194 117 22 150 178 189 110 186 80 138 137 99 182 34 125 101 88 152 77 124 10 112 173 156 96 66 106 160 195 76 175 75 140 69 126 184 134 132 130 146 118 54 170 38 149 64 145 172 167 148 142 176 6 82 89 115 163 43 196 70 72 179 31 153 97 35 147 103 154 119 57 181 109 16 40 47 157 120 12 81 86 104 158 93 94 128 5 46 183 169 29 67 193 91 161 60 98 11 197 122 59 143 188 39 174 144 111 107 3 190 102 71 18 168 85 20 135 30 23 32 58 136 19 100 192 84 9 36 165 33 187 44 14 45 27 2 108 133 90 198 68 49 177 4 123 63 25 113 73 191 87 139 24 159 129 95 21 185 26 83 53 55 48 116 7 171 131 114 151 1 51 155 56 180 28 42 141 37 15 121 41 17 52 74 > 29 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.37 22 0.47 23 0.28 3 -0.68 31 0.4 32 0.15 33 0.4 34 0.4 39 0.15 4 -0.68 45 0.4 5 -0.68 6 0.05 7 -0.57 8 -0.84 9 -0.57 > 7 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 7 17 cation 3 8 10 19 cation 3 9 10 22 cation 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 9 10 16 18 19 22 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043F75D800000008 > 62.1324 > 76.369 > 10366900 7 18413385427894200825 10906281 52 18268159677693214869 11089746 13 17989198244234566289 12236239 1 17560795533251988607 12403259 415 18338800134028327096 12616971 3 16630255804270745249 13140716 1 18195799885698945090 13533116 47 18268986506263810331 13583140 156 18413387657383030267 14528608 73 18343575257050583325 14790565 3 18262809591599279556 14848178 96 18200023074858364408 15196674 1 18337951306920116922 15375358 24 18333726897457781275 1601671 61 18187365432885698676 17980427 23 17095812104394247671 18186145 218 18271241724607582536 19489759 90 13973968696620445279 19784866 170 18187366514964067559 20645477 56 18114178614978943757 20645477 70 18200024041231105423 20832881 197 18202287992171480232 21033648 29 18339350985090810192 21033650 10 13325477911416645994 21279426 13 18412554193441767398 21421861 104 17242438435325223418 21503847 285 17989207070877565656 21709351 56 18411979199750857486 22393880 68 18272363213361615799 23402539 116 16370723742455757630 23559900 14 18408317778875556040 29717793 49 16702301252088828068 335352 9 18411976949794798718 34934 24 18334571313692711011 350125 39 18409443683668547316 3545911 37 18409731764172512339 4340502 62 14418134028696828840 474 4 18413384354051955033 495365 180 18200856436025899675 5104073 3 18335132124430341595 542803 24 16950563281248814172 59755656 215 18337953394163576684 633830 44 18200302338184860652 > 439.66 12.47 2.37 1.17 1.52 0.39 0.02 -4.57 -2.39 -0.41 0.61 -0.03 -0.43 1.11 > 932.173 > 242.1 > 2 5 10 $$$$