53316285 -OEChem-04262417453D 68 71 0 1 0 0 0 0 0999 V2000 0.5894 -3.1015 1.1478 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -4.0374 2.7351 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.9269 2.8532 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 2.7362 1.5653 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 3.5471 -0.3832 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 4.7006 1.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -3.0882 -0.1732 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -3.9854 0.6277 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -4.6194 -1.3025 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7865 1.0862 -0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3108 1.3308 1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 2.3861 -0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.3175 -1.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 1.5545 -2.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 0.1110 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8040 2.4020 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 1.3262 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 1.3784 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 3.4163 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -1.1260 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 3.6576 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 2.7858 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 1.2513 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -1.4348 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 0.6170 -3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 -1.9510 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -2.5687 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 3.3818 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 1.6045 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -0.4570 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -3.0851 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -3.3938 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 2.7967 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 1.0193 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -2.8995 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 1.6155 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -0.1869 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.7233 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 3.4334 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -1.1827 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -2.7193 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -2.4491 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 0.9951 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -3.5144 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -0.1091 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 4.1328 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 4.0094 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 4.5456 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 3.6811 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 3.7467 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 2.4059 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -0.8153 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 0.1888 -3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 1.1397 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -1.7280 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 4.3028 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 1.1436 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.7281 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 -4.2816 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 0.1060 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 1.1443 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 0.7966 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -1.9507 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -0.9511 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -3.7033 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3858 0.1284 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5356 1.9155 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7190 0.8655 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 44 1 0 0 0 0 8 44 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 23 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 35 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 57 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 36 2 0 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 36 61 1 0 0 0 0 37 40 1 0 0 0 0 37 62 1 0 0 0 0 38 41 2 0 0 0 0 38 63 1 0 0 0 0 40 42 2 0 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 41 65 1 0 0 0 0 42 44 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > 53316285 > 1.4 > 2 72 185 80 117 103 42 92 245 67 227 265 199 43 277 63 119 240 190 14 222 255 91 182 204 138 130 9 116 189 209 214 249 134 176 286 156 50 217 253 123 122 30 287 3 219 88 174 57 85 216 105 62 233 104 146 33 284 20 221 226 192 86 241 167 74 124 260 258 151 224 154 181 290 285 112 118 220 236 34 230 235 262 44 121 54 39 193 84 234 148 281 131 225 90 155 139 270 195 280 263 248 243 274 238 55 147 99 162 140 256 206 267 244 152 261 120 269 272 108 101 94 17 242 68 188 159 228 111 213 79 71 87 166 157 296 251 187 35 202 144 276 81 6 169 168 56 173 102 171 282 24 28 184 196 97 137 158 136 113 172 288 106 27 22 142 69 48 229 237 29 197 135 31 271 275 210 70 12 1 232 165 26 294 292 264 75 231 65 291 40 254 83 125 239 180 110 109 268 178 47 215 96 273 115 45 98 11 19 16 51 198 194 161 163 183 175 257 52 18 218 78 13 76 77 132 207 295 49 46 259 36 289 191 186 278 145 15 223 37 128 283 153 53 7 179 203 93 293 82 38 201 4 208 250 266 126 10 200 177 58 247 100 73 211 114 64 129 170 66 32 160 59 212 25 5 246 252 279 41 141 143 23 107 127 8 149 60 205 133 61 150 164 95 21 89 > 57 1 -0.34 10 -0.43 11 -0.57 12 -0.52 13 -0.7 14 -0.82 15 0.53 16 -0.04 17 -0.12 18 0.55 19 0.51 2 -0.34 20 -0.14 21 0.14 22 -0.14 23 0.71 24 -0.15 25 0.51 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 1.16 36 -0.15 37 -0.15 38 -0.15 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.14 43 0.28 44 1.16 5 -0.34 51 0.4 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.34 8 -0.34 9 -0.34 > 11.4 > 7 1 11 acceptor 1 14 donor 4 12 13 14 18 cation 6 12 13 15 16 17 18 rings 6 20 24 26 27 31 32 rings 6 22 28 29 33 34 36 rings 6 30 37 38 40 41 42 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ABD00000002 > 107.8572 > 35.522 > 11513181 2 18340195410095054539 11578080 2 17915764122358620121 11828532 37 18334864901005009555 12104220 1 17545876037344311110 12107698 1 17987791892012087573 12156800 1 17606414386816088060 12597179 24 18339359776725347269 12608794 3 17770809852302511585 12788726 201 17907605552221646174 14020679 6 18125739901692292369 14068700 675 17904488398630274590 14279260 333 17753866593347662992 15264996 163 17399811397607763124 15406563 42 18194410106980067580 15815584 197 18057055815592358925 17974551 9 18339092500962849719 20764821 26 18409453600019741427 21033648 29 17556847345589650352 22223350 30 18187941585669172163 23559900 14 18337404810981639397 35225 105 17468434512156725638 45266715 3 18335967749916547493 5080951 261 17324597513856888944 56638632 33 18263932029714651748 57527452 28 17248957349339982415 6669772 16 18410288125155764145 > 813.35 10.53 6.68 2.53 6.54 1.61 -0.32 -3.79 0.47 -6.4 2.77 -1.22 1.15 3.76 > 1772.459 > 443.2 > 2 5 10 $$$$