56678384 -OEChem-04192420083D 66 67 0 1 0 0 0 0 0999 V2000 3.1801 2.3137 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 1.3689 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -1.0983 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 1.7004 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -0.8220 -0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 2.9126 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 3.2026 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 -1.8513 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 1.2742 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2411 1.5581 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 0.8552 0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5835 -0.7059 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2547 1.8850 0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0964 -1.3161 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.9373 1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1857 1.9257 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -1.2285 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.4543 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -2.8362 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -0.3037 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 2.0820 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -3.3148 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -1.5343 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -2.8496 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -0.0862 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -3.3524 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -3.8543 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 2.5543 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.9320 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -1.2004 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 2.9637 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -0.7018 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 0.2038 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.3411 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 2.6441 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 1.1423 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 2.8004 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -0.8487 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -1.0551 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 0.6412 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 -0.8507 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -2.3213 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -3.1265 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -3.3751 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -0.9732 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 1.6971 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 2.5913 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -3.6497 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -1.6137 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 1.1139 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -2.7141 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.2988 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 0.0291 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -0.9109 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 0.8090 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -4.7580 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -4.1733 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -2.0531 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -2.6744 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -3.7439 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 2.2042 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 3.9102 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 3.1041 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 0.3898 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 -1.0093 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -1.1316 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 18 2 0 0 0 0 7 28 2 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 27 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 26 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 56678384 > 1 > 3 178 271 258 113 11 112 183 187 27 148 192 53 174 242 99 128 280 278 85 84 66 251 218 49 154 79 119 131 254 241 277 109 129 168 163 68 158 252 217 126 88 75 239 96 65 255 143 137 224 31 50 38 15 135 87 272 176 40 157 290 248 231 139 25 82 117 71 295 292 141 288 51 293 108 8 93 173 253 200 152 177 122 42 32 265 77 237 270 269 264 133 161 202 37 196 267 92 156 69 13 266 54 89 211 210 219 114 48 276 102 289 172 281 64 182 6 144 46 78 60 70 190 180 233 145 150 236 41 247 250 63 138 214 127 165 56 20 106 226 121 207 246 33 179 74 287 72 30 98 16 120 111 185 7 240 134 201 256 294 58 81 76 227 215 279 170 243 12 225 146 142 204 164 29 18 86 43 52 118 189 166 291 286 199 34 23 19 22 195 249 268 101 5 261 213 263 57 208 2 100 245 188 21 259 80 262 216 10 124 4 234 229 67 116 203 149 285 206 62 105 45 296 223 47 90 193 147 282 235 153 228 110 212 159 222 14 198 130 175 297 83 1 28 273 151 59 36 209 9 194 95 24 73 171 197 169 167 115 186 162 275 184 136 260 205 26 104 39 283 107 35 244 191 221 284 97 55 103 230 181 220 160 140 94 61 257 44 123 238 155 232 132 91 17 125 274 > 36 1 -0.43 11 0.28 12 0.28 13 0.28 15 0.42 16 -0.12 17 0.28 18 0.71 19 0.14 2 -0.43 20 -0.28 21 -0.3 22 -0.29 23 -0.29 24 0.14 25 0.14 26 -0.28 27 0.14 28 0.66 29 0.14 3 -0.68 30 0.66 31 0.06 32 0.06 4 -0.68 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.4 6 -0.57 7 -0.57 8 -0.57 9 0.14 > 6.8 > 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 13 16 18 rings > 32 > 0 > 5 > 2 > 0 > 0 > 1 > 1 > 0360D7F000000003 > 74.0641 > 40.599 > 11513181 2 17846214384878251591 11582403 64 16557311913862280296 12156800 1 14541193345672823538 12633257 1 17979626836901849010 12788726 201 18128550425670450505 13140716 1 17838326746400476371 133893 2 18188511102405509743 13402501 40 17691963757405614626 13583140 156 17702645709958127208 13911987 19 18049171252780978157 16752209 62 18271256022453828545 17349148 13 18335421296531790689 17492 54 17822875164178693270 17818456 19 18342173350056211969 20600515 1 17265001405859020735 20691752 17 17823425894101175410 20764821 26 17827909629673509686 23419403 2 17617934730059956252 23558518 356 18336557014923874035 23559900 14 18335135414628893579 338550 245 18412547587201544399 3493558 16 17912923886071060521 35225 105 17559955592431263724 460360 51 18339092484394864329 463206 1 18127400362219734319 > 611.59 9.71 5.05 2.03 10.26 1.4 -0.72 1.3 1.78 -1.81 -0.99 -0.96 -1.38 -1.87 > 1245.829 > 352.5 > 2 5 10 $$$$