59768288 -OEChem-04192419383D 64 67 0 0 0 0 0 0 0999 V2000 1.8208 2.5317 3.4011 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -2.6522 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -3.4715 2.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 2.3742 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -2.4434 -1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.0833 -3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.1037 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 2.2428 0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 0.6988 -1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 0.5732 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.6843 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 1.4078 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.4808 -3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 2.0423 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.4242 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -1.0380 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -0.8345 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -2.0622 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 -1.8590 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 2.2674 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.4727 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 2.3384 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.4981 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.1736 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -3.8314 2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 2.3320 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.2723 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 1.0096 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 1.0358 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 -0.1745 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -0.1222 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -1.3326 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -1.3065 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -3.6113 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.4704 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.8855 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 1.1068 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -0.3428 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 2.4159 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 0.9619 -4.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 1.0755 -4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 2.5246 -3.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 2.1907 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 2.8932 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 2.0911 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -0.6819 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -0.3638 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -2.1232 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 2.5941 3.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -2.7609 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -1.1266 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -2.3470 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -3.0030 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -4.2284 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -4.6401 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 2.3699 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 3.1464 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 1.9585 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.2059 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -2.2154 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.8166 -3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -4.4187 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -3.9269 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -3.4818 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 31 1 0 0 0 0 6 61 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 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 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 59768288 > 1.2 > 1 130 64 154 160 191 173 81 33 63 247 31 236 195 124 255 16 178 257 22 73 168 234 229 194 90 172 97 190 123 244 138 68 78 148 128 180 137 210 263 50 87 114 2 248 177 226 76 231 179 47 253 238 164 242 245 165 223 54 61 170 8 182 181 162 83 55 69 74 217 184 46 222 188 96 29 218 132 136 233 161 205 246 43 201 213 65 58 150 159 92 147 216 140 203 262 109 166 199 101 153 200 155 30 105 60 84 59 264 176 163 167 12 143 237 175 118 131 98 219 258 126 251 227 145 82 66 77 80 9 259 40 158 186 127 6 224 220 116 104 94 89 152 95 249 230 206 232 129 26 139 88 254 13 225 169 202 11 207 48 37 57 102 75 192 72 185 228 117 144 17 91 215 250 252 239 204 196 157 198 70 151 56 93 134 125 183 79 28 241 135 193 100 212 20 103 256 5 44 110 214 38 35 122 146 211 261 86 208 49 260 15 24 120 235 221 51 32 71 21 41 52 197 53 141 85 112 209 34 67 3 99 243 113 27 187 42 7 133 23 115 111 62 107 156 14 10 174 149 39 25 240 119 171 36 106 18 108 142 19 45 189 4 121 > 39 1 -0.08 14 0.3 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.72 21 0.08 22 0.14 23 -0.11 24 0.28 25 0.28 26 0.2 27 0.32 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 4 -0.57 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.45 7 -0.73 8 -0.57 9 0.14 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 22 23 26 rings 5 9 10 11 12 13 rings 6 15 16 17 18 19 21 rings 6 28 29 30 31 32 33 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 26 > 038FFDE000000001 > 108.7605 > 55.829 > 10764073 3 18056509221586070017 10928967 22 17203334399073369820 11135926 11 18128811031765294464 12128747 34 18200606894722028273 12156800 1 16688026284156517985 13617811 41 17168691072874131495 13726171 33 17895471548067438133 14114206 34 18269561529317904108 14251757 17 18410003369003329216 14279260 333 17767982939352559806 14395042 70 13390243226263749290 14844126 61 17130137590513865400 15484559 13 16762283747385099288 15664445 248 16449259878332912061 17809404 112 18198882847319962230 20578428 11 14785739514989141091 20764821 26 17769076179995000520 20775438 99 17124178456418790199 21315759 227 18410009974884563442 21796203 349 17416706806944527344 3044373 233 18202001062017123978 340366 18 16520142858670606881 4394409 98 17318989664724800362 463206 1 17982462494875259384 469060 322 17459776858593914619 57527585 103 18051722977949407382 70251023 43 17559366172526124197 > 664.24 10.38 4.56 4.13 7.03 1.68 1.95 5.81 4.53 0.96 -4.05 -3.73 -1 6 > 1415.645 > 374.5 > 2 5 10 $$$$