69928345 -OEChem-04252411523D 57 61 0 1 0 0 0 0 0999 V2000 3.3716 -0.5173 -0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -0.5805 -0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 1.8174 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 0.9786 0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4424 -0.2221 -1.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.7231 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -0.3760 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -1.5610 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 0.6321 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -1.7318 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 0.4611 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -0.1561 0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3778 -1.4030 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.5289 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -2.3007 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -1.5579 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 -0.1487 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 0.6206 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 0.5530 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 0.4381 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6937 1.8707 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 2.4522 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.6450 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6184 -0.1043 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 0.9257 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 -0.6116 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7169 0.4130 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9386 -0.3422 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.2852 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 0.1490 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -1.0841 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -2.5512 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 1.2137 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 1.2355 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -2.2925 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 -2.3391 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.0171 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 1.4598 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 0.5666 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -1.3540 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.9888 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -1.0833 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -1.3455 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 -2.6470 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 -3.2001 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 -2.1279 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 -1.5136 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 0.8808 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 1.4812 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 0.0737 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5718 2.4247 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 3.4790 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 1.5260 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 1.5120 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0797 -1.1995 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5440 0.6065 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9340 -0.7272 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 2 43 1 0 0 0 0 3 14 1 0 0 0 0 3 22 2 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 4 53 1 0 0 0 0 5 20 2 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 69928345 > 0.8 > 1 136 265 140 257 51 254 73 234 82 123 200 185 289 39 165 283 207 49 189 205 137 167 250 255 287 55 144 119 270 68 11 264 2 95 231 253 274 94 69 37 117 88 127 186 269 214 14 238 23 242 157 135 41 101 197 27 196 275 218 131 45 115 173 249 75 143 248 215 244 150 195 129 176 201 62 229 147 208 266 42 233 47 246 149 72 31 184 12 191 121 97 247 222 61 285 146 130 6 268 53 59 141 107 179 228 91 278 36 122 251 221 277 260 128 114 203 190 232 34 226 263 19 93 258 210 32 206 211 44 241 38 124 162 78 103 286 151 138 217 267 30 187 113 83 92 175 168 46 271 29 54 66 4 139 87 276 181 25 158 80 230 43 237 13 227 279 64 24 89 177 21 209 118 174 111 224 70 112 193 76 3 223 245 85 166 219 22 74 108 99 145 57 288 5 142 161 125 156 256 56 202 183 58 235 9 8 172 17 102 86 259 52 18 126 180 239 240 243 171 33 63 198 252 110 169 154 163 120 60 28 280 159 160 96 50 236 77 71 79 134 40 282 155 273 90 164 262 10 204 81 281 178 98 194 284 106 16 170 35 216 133 192 272 212 20 84 199 48 65 225 67 220 148 116 104 105 261 26 188 182 132 152 153 15 213 109 100 7 > 32 1 -0.9 12 0.41 14 0.17 16 0.14 17 -0.14 18 0.45 19 -0.15 2 -0.9 20 0.01 21 -0.15 22 0.16 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 4 0.03 40 0.36 43 0.36 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 > 7 > 12 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 3 4 5 20 cation 5 4 5 20 23 24 rings 6 12 13 14 15 16 17 rings 6 23 24 25 26 27 28 rings 6 3 14 17 19 21 22 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042B059900000001 > 42.0386 > 61.032 > 10 15 18411984663492693467 10050765 1 12614193930807996937 10299344 5 18343863320707624801 10391435 84 16515689970186005649 106641 1 17822012029532281877 10670039 82 12247689245236017955 11315181 36 18413388753401394583 11638347 137 17895193277204193930 12089408 11 18273213097738252807 13835254 42 17604704461831586540 14040222 383 17845930831907528335 14251764 18 18272086106725081157 14251764 46 17989205954096144180 14428016 248 18273219719971759481 14849402 71 18342176717253218945 15183329 4 17561367291993696528 15301273 46 16660358169186199151 15392192 104 18343304786176464455 15419008 47 16732693961431500989 15419008 91 16226313898417443157 15461852 350 17274821398443279831 15510794 2 16660358160538391803 1577012 14 18130782373807229063 15840311 113 18334297591638326964 15849732 13 16081089277408356907 16120349 18 18261107508633449300 16989713 51 16486116466485692335 16992610 120 17989215875718635588 20157964 124 18334293163605899114 21344244 78 15936411143795023254 22224240 67 17894630361758197459 23559900 14 9799108757105571807 24204213 200 18201159849955554231 24771293 8 18272938211463368773 249057 25 8141806144047148894 249057 3 13623536762285634723 3092352 35 18201999940835539758 3383291 50 15647062568776659449 3711267 37 16988851587737944201 397830 11 17168435976895229136 4073 2 17895477037472797370 4112364 45 17531253923973248724 4340502 62 17458343044466706626 437795 51 17676203572264634568 5758199 1 18131633383312830023 59682541 35 17822296799191929417 59682541 52 14117527528124523012 6438161 24 10665228176328057300 67123 10 18334012813783896015 9689198 14 15267340726091333831 > 551.32 31.22 1.83 1.22 32.01 0.06 -0.19 7 -6.87 -4.57 0.02 1.06 -0.24 -2.4 > 1192.809 > 296.9 > 2 5 10 $$$$