mol_type
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int32
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806
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rmd17_aspirin
2,200
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8609 -1.1940 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 1.4576 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -0.4799 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.8318 -1.0804 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3193 -0.3738 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 1.6888 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.8842 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.9029 0.3473 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6466 -1.5150 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 1.0039 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.8179 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 0.4342 -2.2344 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8383 -1.3303 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 1.4144 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.4618 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.9493 -1.0915 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2249 -0.2867 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.7414 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 1.0633 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.9812 -0.2210 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0443 -1.3102 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 1.2143 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.4371 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.8235 -1.2736 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1295 -0.9660 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.9831 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7043 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 0.3595 -2.2533 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2978 -0.2668 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 1.7441 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 0.8008 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.8490 -0.8105 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3248 -0.4990 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 1.9424 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.7828 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 1.9296 -0.3717 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3129 -0.9417 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 0.6481 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.4404 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 0.2739 -2.2647 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9967 -1.3258 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 1.3085 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -0.6366 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 0.7219 -1.4898 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8950 -1.3309 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 1.4283 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -0.4418 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.9279 -1.1512 C 0 0 0 0...
rmd17_aspirin
2,212
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2656 -0.4188 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 1.9404 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 0.7797 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.9793 0.4171 C 0 0 0 0...
rmd17_aspirin
2,213
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0222 -1.1147 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.8985 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -0.4311 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.6098 -2.0306 C 0 0 0 0...
rmd17_aspirin
2,214
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2843 -0.6473 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 1.3451 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.3306 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.3293 -1.4287 C 0 0 0 0...
rmd17_aspirin
2,215
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2401 -0.3710 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 2.1755 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 0.7384 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 2.0127 -0.1247 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9788 -0.9999 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.1164 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.6126 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 0.5576 -2.1339 C 0 0 0 0...
rmd17_aspirin
2,217
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0468 -1.0565 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 1.2634 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.6639 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.4699 -2.2953 C 0 0 0 0...
rmd17_aspirin
2,218
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0227 -1.2178 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 1.0265 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -0.6902 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.4773 -2.0365 C 0 0 0 0...
rmd17_aspirin
2,219
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0472 -1.1452 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 1.2286 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -0.5902 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 0.5851 -2.0446 C 0 0 0 0...
rmd17_aspirin
2,220
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9342 -1.2668 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 1.2881 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.5410 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 0.7467 -1.9991 C 0 0 0 0...
rmd17_aspirin
2,221
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1042 -1.0542 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 0.8945 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -0.6183 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 0.3078 -2.3576 C 0 0 0 0...
rmd17_aspirin
2,222
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1613 -0.8766 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 1.1727 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.3596 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.6086 -2.0278 C 0 0 0 0...
rmd17_aspirin
2,223
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3433 -0.3954 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.9808 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 0.8539 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.9989 -0.4619 C 0 0 0 0...
rmd17_aspirin
2,224
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9305 -1.0909 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 1.0874 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -0.6126 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 0.4987 -2.1608 C 0 0 0 0...
rmd17_aspirin
2,225
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7468 -1.4651 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 1.4045 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.4954 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.8672 -1.1589 C 0 0 0 0...
rmd17_aspirin
2,226
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1903 -0.0831 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 1.6432 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.9478 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.8695 0.9452 C 0 0 0 0...
rmd17_aspirin
2,227
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8404 -1.3493 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 1.4086 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -0.6118 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.7704 -0.9791 C 0 0 0 0...
rmd17_aspirin
2,228
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3911 -0.3035 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 1.9374 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 0.8155 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.9006 -0.6027 C 0 0 0 0...
rmd17_aspirin
2,229
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2431 -0.4400 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 1.9278 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 0.7240 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 1.9461 0.1617 C 0 0 0 0...
rmd17_aspirin
2,230
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2287 -0.4248 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 1.8323 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 0.7507 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 1.9430 -0.0227 C 0 0 0 0...
rmd17_aspirin
2,231
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1861 -0.5173 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 1.9052 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 0.6832 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 1.8615 -0.0788 C 0 0 0 0...
rmd17_aspirin
2,232
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5886 -1.4078 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 1.0711 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -0.7508 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 0.5487 -2.0843 C 0 0 0 0...
rmd17_aspirin
2,233
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7712 -1.4203 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 1.3057 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.5508 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 0.8036 -1.3912 C 0 0 0 0...
rmd17_aspirin
2,234
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8722 -1.1821 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 1.3673 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -0.5704 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 0.6761 -1.9489 C 0 0 0 0...
rmd17_aspirin
2,235
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2192 -0.3637 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 1.9496 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.9249 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 2.0293 0.3511 C 0 0 0 0...
rmd17_aspirin
2,236
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8559 -1.2295 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 1.1617 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -0.6588 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 0.5131 -2.1082 C 0 0 0 0...
rmd17_aspirin
2,237
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2318 -0.2897 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.9227 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.9264 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.9565 -0.4477 C 0 0 0 0...
rmd17_aspirin
2,238
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9959 -1.1516 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.0157 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -0.7545 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 0.4398 -2.2274 C 0 0 0 0...
rmd17_aspirin
2,239
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3514 -0.1443 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 1.4995 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 0.9808 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.8832 -0.6026 C 0 0 0 0...
rmd17_aspirin
2,240
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7955 -1.5123 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 1.2601 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.5948 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 0.8898 -1.5379 C 0 0 0 0...
rmd17_aspirin
2,241
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1704 -0.1616 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 1.7042 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 0.8717 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 1.8328 0.7747 C 0 0 0 0...
rmd17_aspirin
2,242
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3502 -0.3437 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.8965 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.8292 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 1.9542 0.2248 C 0 0 0 0...
rmd17_aspirin
2,243
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2869 -0.8971 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 0.8533 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.4506 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 0.4087 -2.1214 C 0 0 0 0...
rmd17_aspirin
2,244
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1058 -1.1587 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.0800 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 -0.5304 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 0.6118 -2.1600 C 0 0 0 0...
rmd17_aspirin
2,245
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3596 -0.3469 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 2.0381 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 0.8559 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 2.0072 0.1349 C 0 0 0 0...
rmd17_aspirin
2,246
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2878 -0.4364 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.9149 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.8561 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 1.9795 0.1481 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2977 -0.5163 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 0.9901 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 0.4508 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.0239 -1.9152 C 0 0 0 0...
rmd17_aspirin
2,248
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1362 -0.2658 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 1.8767 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 0.9267 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 2.0805 -0.2863 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1656 -0.9290 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 1.0190 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -0.4967 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 0.4554 -2.1643 C 0 0 0 0...
rmd17_aspirin
2,250
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9597 -1.3705 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 1.2631 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -0.5826 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 0.6666 -1.6789 C 0 0 0 0...
rmd17_aspirin
2,251
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3143 -0.1754 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.9195 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 0.9763 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 1.9563 -0.5976 C 0 0 0 0...
rmd17_aspirin
2,252
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3611 -0.4956 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 1.8318 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 0.7366 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 1.9477 0.1939 C 0 0 0 0...
rmd17_aspirin
2,253
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6483 -1.3605 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.8949 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -0.7052 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 0.4374 -2.1007 C 0 0 0 0...
rmd17_aspirin
2,254
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1546 -1.0341 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 0.6603 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.3709 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 0.4777 -2.0246 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9723 -1.4061 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 1.3556 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -0.6191 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.6985 -1.1997 C 0 0 0 0...
rmd17_aspirin
2,256
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1224 -0.1142 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 1.7499 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 0.9832 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.9631 -0.4586 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1645 -0.2364 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 1.7869 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 0.9860 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 1.9305 0.5987 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0035 -1.2624 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 1.4390 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -0.4669 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 0.8906 -0.8434 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1127 -0.2468 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 2.0406 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.0246 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 2.1383 0.1401 C 0 0 0 0...
rmd17_aspirin
2,260
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1864 -0.2851 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 1.8115 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.8306 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 1.8097 -0.7665 C 0 0 0 0...
rmd17_aspirin
2,261
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0213 -1.1439 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 1.0377 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -0.6494 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.4126 -2.2675 C 0 0 0 0...
rmd17_aspirin
2,262
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2124 -0.9675 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.9718 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -0.5486 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.4460 -2.1676 C 0 0 0 0...
rmd17_aspirin
2,263
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0314 -1.0044 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 1.0314 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -0.5721 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.5044 -2.1076 C 0 0 0 0...
rmd17_aspirin
2,264
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6090 -1.4226 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 0.9852 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -0.6606 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 0.5636 -2.0603 C 0 0 0 0...
rmd17_aspirin
2,265
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2997 -0.8299 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.3645 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 0.2671 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 1.3621 -1.3987 C 0 0 0 0...
rmd17_aspirin
2,266
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6330 -1.5359 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.0544 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.7533 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.4569 -1.8644 C 0 0 0 0...
rmd17_aspirin
2,267
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2831 -0.3935 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 1.8858 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.7691 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 1.9207 -0.4803 C 0 0 0 0...
rmd17_aspirin
2,268
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8248 -1.3445 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 1.5600 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -0.6036 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 0.8210 -0.7144 C 0 0 0 0...
rmd17_aspirin
2,269
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2771 -0.3968 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 2.0466 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 0.8063 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 1.9399 -0.4704 C 0 0 0 0...
rmd17_aspirin
2,270
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9968 -1.2438 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 1.4694 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.5576 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 0.8031 -0.8873 C 0 0 0 0...
rmd17_aspirin
2,271
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1667 -0.3692 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 2.0188 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.7461 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 1.9414 0.0838 C 0 0 0 0...
rmd17_aspirin
2,272
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1519 -0.9303 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 0.9702 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -0.4220 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 0.4595 -1.9609 C 0 0 0 0...
rmd17_aspirin
2,273
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5621 -1.5409 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.1122 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.6908 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 0.6571 -1.8823 C 0 0 0 0...
rmd17_aspirin
2,274
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6442 -1.5521 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 1.1642 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -0.8264 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.5524 -1.9294 C 0 0 0 0...
rmd17_aspirin
2,275
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8851 -1.0970 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 0.8596 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -0.8138 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 0.1795 -2.2071 C 0 0 0 0...
rmd17_aspirin
2,276
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3646 -0.4008 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 1.8175 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 0.9351 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 1.9970 -0.0486 C 0 0 0 0...
rmd17_aspirin
2,277
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1024 -1.1236 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 1.0513 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -0.6664 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 0.4441 -2.1788 C 0 0 0 0...
rmd17_aspirin
2,278
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2652 -0.4558 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.7950 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 0.8114 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.9075 -0.3169 C 0 0 0 0...
rmd17_aspirin
2,279
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7192 -1.3528 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.1784 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -0.9007 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 0.4625 -2.0596 C 0 0 0 0...
rmd17_aspirin
2,280
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8351 -1.1465 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4604 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -0.5399 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 0.8426 -1.7655 C 0 0 0 0...
rmd17_aspirin
2,281
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3860 -0.4170 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 1.8745 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 0.8279 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 1.9670 0.4821 C 0 0 0 0...
rmd17_aspirin
2,282
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1000 -1.0977 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 1.0894 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -0.4975 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.5234 -2.2391 C 0 0 0 0...
rmd17_aspirin
2,283
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7250 -1.3655 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 0.8620 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -0.6900 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 0.4180 -2.1984 C 0 0 0 0...
rmd17_aspirin
2,284
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2758 -0.4542 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 1.8583 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 0.7718 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.9951 -0.1794 C 0 0 0 0...
rmd17_aspirin
2,285
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1173 -0.9351 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.6320 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.4180 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.3036 -2.1474 C 0 0 0 0...
rmd17_aspirin
2,286
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1740 -0.9952 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 1.1223 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -0.4481 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 0.4720 -2.0879 C 0 0 0 0...
rmd17_aspirin
2,287
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2065 -1.0108 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.9793 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -0.3254 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 0.6182 -1.9496 C 0 0 0 0...
rmd17_aspirin
2,288
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2985 -0.4229 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 1.8576 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 0.9502 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 2.0887 0.0912 C 0 0 0 0...
rmd17_aspirin
2,289
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3842 -0.3860 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 1.7252 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 0.9052 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 1.9255 0.6438 C 0 0 0 0...
rmd17_aspirin
2,290
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1225 -0.9172 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.1950 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -0.4822 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 0.6425 -2.0890 C 0 0 0 0...
rmd17_aspirin
2,291
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2797 -0.4562 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 1.9906 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 0.8977 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 2.0695 0.2079 C 0 0 0 0...
rmd17_aspirin
2,292
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7622 -1.3714 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.4123 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.5308 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 0.8340 -1.1115 C 0 0 0 0...
rmd17_aspirin
2,293
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8808 -1.1987 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 1.2732 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -0.6314 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.5999 -1.9580 C 0 0 0 0...
rmd17_aspirin
2,294
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4041 -0.1512 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 1.4214 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 0.8878 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 1.6471 -1.2478 C 0 0 0 0...
rmd17_aspirin
2,295
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9087 -1.3431 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 1.3961 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.5554 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.7585 -0.8210 C 0 0 0 0...
rmd17_aspirin
2,296
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3094 -0.4126 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 1.9134 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.7851 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.9406 -0.0830 C 0 0 0 0...
rmd17_aspirin
2,297
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0073 -1.1484 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.2298 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -0.4261 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 0.8184 -1.2763 C 0 0 0 0...
rmd17_aspirin
2,298
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8747 -1.1455 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 1.2092 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -0.5475 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 0.6654 -2.1115 C 0 0 0 0...
rmd17_aspirin
2,299
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1592 -1.0804 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 1.1474 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -0.5104 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.5944 -1.8837 C 0 0 0 0...