56032733 -OEChem-04192423093D 58 60 0 0 0 0 0 0 0999 V2000 -1.0379 0.7412 -2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 0.0175 2.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -1.7879 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 1.1223 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 -1.3741 1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 2.3202 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 1.4131 0.8393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -0.4192 -0.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 2.4982 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.0474 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 2.5799 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 2.5079 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 1.5991 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.3403 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 0.2240 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 1.0184 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.8783 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -0.0573 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -1.8425 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1251 -0.9505 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -2.8789 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 -1.9869 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 -2.9511 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 0.2059 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.8160 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -0.3653 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1556 0.1236 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -0.3560 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 0.1173 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4170 -0.6598 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -1.5527 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 3.1185 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 1.4798 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 3.0183 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 4.1032 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 2.4915 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 3.6163 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 2.3879 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 3.4605 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 1.9403 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 0.6327 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 0.6824 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.9212 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.9726 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2721 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -0.2043 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -1.1666 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -3.6623 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 -2.0428 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -3.7574 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.6183 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -2.7834 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -3.8033 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -1.1724 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 0.9346 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 0.9215 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 -0.5794 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 -2.3372 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 56032733 > 1.2 > 1 65 94 34 152 223 238 121 248 216 129 73 183 67 114 182 208 76 68 245 81 74 234 106 140 174 16 156 231 212 194 54 63 122 139 188 84 43 134 163 144 166 41 130 37 192 110 88 101 75 190 167 78 62 90 214 47 145 66 71 237 111 50 42 197 77 99 11 59 222 27 93 189 249 200 2 215 138 224 236 196 126 91 44 19 36 169 60 119 21 64 146 135 199 35 98 151 124 160 13 141 86 150 31 52 235 172 113 187 198 180 95 109 56 83 228 179 6 247 24 185 103 241 202 203 72 147 133 220 112 176 40 30 69 240 117 209 48 51 3 242 127 80 108 125 173 97 165 25 226 148 79 17 70 96 233 85 193 217 232 14 131 102 58 229 181 155 184 158 210 18 246 107 211 218 38 49 116 82 33 23 195 225 205 164 118 168 178 128 46 22 227 55 219 100 221 28 120 154 89 45 213 243 244 204 162 206 171 137 105 5 175 12 177 186 239 8 92 149 32 207 10 136 87 201 250 153 170 159 61 26 191 7 57 142 4 115 53 104 15 230 123 161 20 157 9 132 39 143 29 > 40 1 -0.57 10 0.3 11 0.3 12 0.3 13 0.3 14 0.57 15 0.54 16 0.06 17 0.09 18 0.3 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.62 25 0.28 26 -0.14 27 -0.11 28 0.09 29 -0.15 3 -0.36 30 -0.15 31 -0.01 4 -0.57 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.28 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.66 8 -0.73 > 11.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 5 28 29 30 31 rings 6 17 19 20 21 22 23 rings 7 6 7 9 10 11 12 13 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0356FDDD00000001 > 75.6195 > 45.674 > 10 15 16056883537665666974 10674148 151 16443055106995263757 11135926 11 15502374491596960040 11200772 48 11530482233356930536 11211813 163 7781528009880528416 12838862 33 18271250418302242321 12838863 1 18268987751973878735 13008946 119 17981324487646825537 13782708 43 17386007244207055812 14068700 675 18270964660878776485 15021287 119 17385731287925652284 15350500 16 18130218363677816135 15519825 34 18341326773653647274 19611394 137 18060137661381273992 21095123 145 18410857660417403516 22956985 138 17912640508471959913 23389318 12 16805331011794155110 255183 313 16988839505941790190 392239 28 18271818933467714217 397830 11 18131352982446968430 4280585 95 18341896320566026409 5080951 261 18271796904938909381 5104073 3 18129382597496600590 9953998 17 17775290452110973043 > 593.68 24.39 3.43 1.82 68.54 0.22 0.32 -15.48 8.8 -6.93 0.16 -0.29 0.71 -2.51 > 1245.703 > 329.8 > 2 5 10 $$$$