16760008 -OEChem-05052411453D 51 53 0 1 0 0 0 0 0999 V2000 4.5903 2.3535 1.6496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 1.2795 -0.5962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 1.1852 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -1.7821 -0.1896 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2685 0.1884 0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0477 -0.9660 -0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8085 -0.3233 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -1.8597 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 -1.2163 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -2.3604 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 1.7415 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 2.3385 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 2.9844 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 3.3789 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -1.0772 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -3.0741 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -1.6109 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -0.8760 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 0.2657 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.3383 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 0.9449 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -0.6588 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 0.4827 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.6976 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -0.5966 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.4797 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -0.9186 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -2.6810 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 -1.2434 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -1.6265 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -0.6146 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -2.9032 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -3.0739 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 1.0775 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 2.0259 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 2.7148 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 2.1444 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 2.7635 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 3.7882 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 3.3536 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 4.3907 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -0.0005 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -1.1619 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -3.7589 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.9793 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -3.6234 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -2.6810 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -1.5112 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 0.6232 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -2.2254 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -1.0329 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 M END > 16760008 > 0.8 > 1 97 239 151 149 187 72 132 33 4 92 161 121 191 180 171 224 225 150 143 64 175 39 88 206 7 109 3 55 152 42 2 115 100 153 156 235 78 87 173 22 105 38 45 54 203 128 185 5 29 216 236 9 222 24 67 138 30 41 85 190 93 21 6 182 113 111 19 8 177 142 242 77 43 199 13 172 18 231 82 196 20 75 69 208 192 229 101 127 240 230 160 12 79 154 68 15 158 155 10 126 144 233 241 110 162 186 163 81 141 11 165 86 56 226 80 164 17 170 210 237 83 107 183 188 243 205 23 200 96 194 84 234 227 213 106 166 135 116 112 193 25 120 52 63 220 214 40 61 66 212 70 169 65 207 228 130 76 53 232 90 176 73 218 221 201 28 104 58 125 159 189 62 44 244 195 46 124 157 137 198 71 51 119 32 60 179 133 147 209 148 204 202 167 27 131 238 136 174 57 74 145 89 122 16 211 94 168 146 197 129 31 59 98 48 14 178 50 118 134 102 108 34 223 91 181 219 26 99 36 123 217 49 35 215 47 95 37 184 103 114 139 117 140 > 20 1 -0.18 11 0.27 12 0.27 15 0.27 16 0.27 17 0.14 18 -0.14 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 0.18 3 -0.81 4 -0.81 49 0.15 5 0.27 50 0.15 51 0.15 6 0.27 > 7.2 > 5 1 3 cation 1 4 cation 5 3 11 12 13 14 rings 6 18 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings > 23 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 00FFBCC800000001 > 49.4642 > 25.373 > 10498660 4 18341887468305944528 10670039 82 18261961842607079876 11014199 57 17905328781637179334 11101153 10 18116720818458254924 11315181 36 12901541386296244806 11405975 8 18116429246150477298 11595378 159 18041551525035507418 11796584 16 9943539492254756644 12107183 9 17973432210119055154 12363563 72 9510877319447831309 12390115 104 18340498780534796356 12403259 415 18272651277192607440 12596602 18 16660924504080355704 12616971 3 14405191698668764586 12788726 201 18188478156176125963 13073987 5 18260828207448338554 13944108 23 17404021427272620076 14142880 1 18113613461580686431 14251751 93 18410012143315449243 14251757 17 18273494576751721752 14251764 75 18267591199621765145 14468879 13 18263081029110338257 14848178 96 18268703909884079388 15183329 4 17846227644407021126 15575132 122 18409448107115207551 16994733 274 17097748216428980845 17834072 32 18339923697304188021 17844677 252 18408328795920331446 17868525 174 18192986016532191274 20645477 56 18272092738007393334 21033648 29 18342450435486876984 21095088 737 18271506659633834885 21279426 13 18271815571557828390 21315764 268 18342737463987858122 21401589 2 18189619341755458745 21864079 5 18341038671146435114 221357 26 18059855116593689946 22907989 373 17274805979135952375 22956985 138 16598744020500465075 23503958 25 18408325488463139208 23559900 14 17986669277971926286 26918003 58 10737274775825025534 27216 239 18335703810864076955 283562 15 18335416894333406251 350125 39 18411986879569295633 376196 1 17612021582912512285 4371632 12 16412629510640100945 46194498 28 17773606095234965276 469060 322 17386009494052292509 497634 4 17346041181368220351 508706 21 18409722997648746268 5104073 3 18114178593324961042 5252454 2 18190175694079710212 5281201 14 18060146461732411518 633830 44 16988576662322556230 7808743 9 18335137562175676076 90127 26 18334586719977733202 > 467.11 13.27 3.66 1.48 17.63 1.62 0.24 6.52 0.05 -4.69 -0.71 -0.56 0.45 2.2 > 951.592 > 272.8 > 2 5 10 $$$$