24819743 -OEChem-03292402393D 61 64 0 0 0 0 0 0 0999 V2000 -2.6146 -2.9962 2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 1.7053 -1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 0.8942 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -2.9774 1.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 0.3143 -1.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -2.4605 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 -1.1873 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -1.6210 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 -2.5872 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.6306 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -2.0040 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -0.2781 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.9897 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 0.6418 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -3.9233 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.2910 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 2.0584 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -1.0379 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -3.3553 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -1.3708 -2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 0.8053 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -0.5238 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.3979 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -3.7080 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -2.7142 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 2.8075 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 2.6777 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 4.7953 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 4.1762 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 4.0461 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 6.2583 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 2.0691 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 0.4268 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -2.2751 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -3.2451 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -1.3906 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -0.4103 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 0.0315 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.4504 3.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -4.2362 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -4.8038 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 0.5598 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -1.7572 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -4.1549 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -0.6113 -3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -0.8856 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -4.7530 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 -2.9804 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 2.3419 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 2.1140 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 4.7495 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 4.5172 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 6.5030 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 6.5963 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 6.8182 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 1.2104 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 2.5918 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.7786 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 0.7130 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 -0.6502 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 0.9239 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 24819743 > 1 > 1 129 60 83 127 134 105 241 242 249 193 107 223 8 214 74 171 75 196 78 213 239 93 39 65 102 163 47 70 63 139 229 253 161 170 142 68 82 66 203 109 130 176 96 207 85 12 216 189 140 32 22 14 217 98 30 57 119 187 54 110 143 197 230 133 243 147 178 49 111 72 3 159 184 199 198 251 51 90 177 131 9 56 17 37 104 235 252 167 31 55 185 226 221 152 201 2 168 112 218 46 166 146 191 117 181 58 228 225 103 158 183 80 195 192 41 42 7 33 236 29 97 115 220 24 116 126 248 224 76 95 179 194 250 4 208 254 128 20 88 135 16 69 36 25 165 10 21 231 205 81 212 233 118 238 77 150 26 155 28 175 174 206 125 94 100 210 27 84 202 62 23 34 43 222 59 19 245 45 35 240 200 173 114 61 13 219 149 141 172 164 87 246 79 232 237 73 209 44 156 144 151 64 91 160 162 99 157 67 71 92 234 108 154 180 188 215 137 153 113 86 169 123 15 138 120 145 106 148 48 190 18 136 182 186 5 132 204 247 227 121 101 11 244 124 122 52 53 38 89 6 211 40 50 > 43 1 -0.57 10 -0.14 12 -0.15 13 0.31 14 0.31 15 0.3 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.28 33 0.28 38 0.15 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.3 7 0.14 8 0.09 9 0.54 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 10 16 18 21 22 23 rings 6 11 13 19 20 24 25 rings 6 17 26 27 28 29 30 rings 6 5 8 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017AB81F00000001 > 123.1418 > 40.635 > 11227688 84 17691135155061005484 11477941 20 18128259094033991652 11513181 2 17912641306886964766 11607047 191 12551486528245668951 12156800 1 15371862469932706232 12522641 24 11896620542400534215 12539773 59 18337376163449002319 12788726 201 18410852166141615817 13615921 28 18118690048215199516 13965767 371 16181244594841708075 14114206 34 18335127743648225044 14659021 117 18270108141241799704 14844126 61 18272654566778957628 15420108 30 17548672115943492202 15463212 79 18263641775656651960 15475509 8 17773573084227592271 15684973 49 18267848529036006514 19319366 153 18190457151987133689 20101258 96 18199188566917657857 20764821 26 16465868104375980332 21033650 10 18412830175308053490 21860390 5 16897643486161927297 244849 19 17252291507558315383 3388396 114 17979073009712470820 3610482 184 18189919594603143884 469060 322 17771920590442874158 50150288 127 17107410886978828276 531348 171 18272939280883968814 6287921 2 16545782181815030925 7288768 16 17749684982162708570 > 651.55 8.97 7.23 2.85 19.54 6.28 -0.71 6.04 -3.36 -10.64 1.95 -1.01 -3.83 -4.08 > 1422.32 > 355.7 > 2 5 10 $$$$