mol_type
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frame_idx
int32
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100k
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806
2.08k
rmd17_aspirin
2,700
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2754 -0.8752 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.1596 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -0.5108 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 0.6687 -2.1285 C 0 0 0 0...
rmd17_aspirin
2,701
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2729 -0.3003 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.7792 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 0.9328 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 2.0451 0.5521 C 0 0 0 0...
rmd17_aspirin
2,702
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3179 -0.9776 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 0.5677 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.2704 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 0.3601 -2.3648 C 0 0 0 0...
rmd17_aspirin
2,703
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3268 -0.6791 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.7467 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -0.1737 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 0.3239 -2.0764 C 0 0 0 0...
rmd17_aspirin
2,704
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0869 -1.1115 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 1.0278 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.7284 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 0.4840 -2.1132 C 0 0 0 0...
rmd17_aspirin
2,705
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0921 -0.2653 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 1.7543 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 0.9333 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 1.9242 0.4544 C 0 0 0 0...
rmd17_aspirin
2,706
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1958 -0.3062 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 1.7013 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 0.6860 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.6002 -0.8204 C 0 0 0 0...
rmd17_aspirin
2,707
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2487 -0.3979 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.9529 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.8704 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 2.0720 -0.0711 C 0 0 0 0...
rmd17_aspirin
2,708
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4730 -1.4109 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 1.0811 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.9764 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 0.3080 -2.4158 C 0 0 0 0...
rmd17_aspirin
2,709
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3209 -0.3880 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 1.9713 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 0.8596 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.0784 0.0130 C 0 0 0 0...
rmd17_aspirin
2,710
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8841 -1.1680 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.4607 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -0.6196 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.7251 -1.7086 C 0 0 0 0...
rmd17_aspirin
2,711
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9172 -1.3147 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 1.3543 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -0.5184 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 0.8285 -1.0634 C 0 0 0 0...
rmd17_aspirin
2,712
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2238 -0.4663 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 1.8519 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.7432 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 1.9306 0.0395 C 0 0 0 0...
rmd17_aspirin
2,713
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2624 -0.3367 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 1.6655 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 1.0256 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.0854 -0.3300 C 0 0 0 0...
rmd17_aspirin
2,714
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2521 -0.3690 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 1.8911 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 0.8360 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 1.9577 -0.2665 C 0 0 0 0...
rmd17_aspirin
2,715
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2027 -0.2098 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 0.5838 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 0.6310 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 0.8777 -2.0357 C 0 0 0 0...
rmd17_aspirin
2,716
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0954 -0.9342 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 1.3359 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -0.2793 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 0.9509 -1.7283 C 0 0 0 0...
rmd17_aspirin
2,717
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2987 -0.3119 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 1.9322 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 0.8865 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 2.0259 0.0199 C 0 0 0 0...
rmd17_aspirin
2,718
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1731 -0.9090 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 1.2283 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.3261 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.6964 -1.8345 C 0 0 0 0...
rmd17_aspirin
2,719
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2591 -0.2890 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 2.0354 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.9340 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 2.1192 -0.2586 C 0 0 0 0...
rmd17_aspirin
2,720
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6310 -1.3587 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 1.4582 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.6544 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 0.7464 -1.3607 C 0 0 0 0...
rmd17_aspirin
2,721
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3220 -0.3525 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 1.9175 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 0.8175 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 1.9318 -0.8321 C 0 0 0 0...
rmd17_aspirin
2,722
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0697 -1.1910 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.8205 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -0.8610 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 0.1437 -2.4359 C 0 0 0 0...
rmd17_aspirin
2,723
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9048 -1.2208 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 1.4515 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -0.4374 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 0.9656 -0.9585 C 0 0 0 0...
rmd17_aspirin
2,724
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6107 -1.4761 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 0.9323 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.9491 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 0.2474 -2.4514 C 0 0 0 0...
rmd17_aspirin
2,725
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3488 -0.4718 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.8330 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 0.7460 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.9413 0.1998 C 0 0 0 0...
rmd17_aspirin
2,726
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3728 -0.4460 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.8472 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.8147 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 1.9503 0.0494 C 0 0 0 0...
rmd17_aspirin
2,727
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3417 -0.3345 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.8549 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 0.9359 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 2.0072 0.3478 C 0 0 0 0...
rmd17_aspirin
2,728
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0420 -1.1828 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.0417 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.6064 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.5346 -2.0549 C 0 0 0 0...
rmd17_aspirin
2,729
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0233 -1.0135 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 1.1834 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.3614 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.8340 -1.9168 C 0 0 0 0...
rmd17_aspirin
2,730
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2980 -0.3373 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 1.5402 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 0.8767 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 1.7925 -0.5935 C 0 0 0 0...
rmd17_aspirin
2,731
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2183 -0.8411 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 0.6162 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -0.2667 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 0.4547 -2.0530 C 0 0 0 0...
rmd17_aspirin
2,732
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8321 -1.1985 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 1.5129 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -0.4854 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 0.9262 -1.1101 C 0 0 0 0...
rmd17_aspirin
2,733
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3056 -0.4611 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.8270 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 0.7208 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 1.9164 0.1677 C 0 0 0 0...
rmd17_aspirin
2,734
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3271 -0.8506 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.7203 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -0.2890 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.5379 -2.0964 C 0 0 0 0...
rmd17_aspirin
2,735
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3633 -0.3797 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 1.9074 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 0.9285 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 2.0944 -0.0410 C 0 0 0 0...
rmd17_aspirin
2,736
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3306 -0.2710 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 1.7541 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 0.9239 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 2.0005 -0.5796 C 0 0 0 0...
rmd17_aspirin
2,737
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2237 -0.4313 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.1566 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 0.3864 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.0723 -1.9125 C 0 0 0 0...
rmd17_aspirin
2,738
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1863 -1.0381 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.8452 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.6977 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.2190 -2.3704 C 0 0 0 0...
rmd17_aspirin
2,739
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7963 -1.3329 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 1.4752 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.5064 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 0.8312 -1.0570 C 0 0 0 0...
rmd17_aspirin
2,740
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9488 -1.3156 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 1.3462 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -0.5739 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7691 -1.3978 C 0 0 0 0...
rmd17_aspirin
2,741
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3004 -0.5001 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.7503 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 0.7084 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 1.7982 -0.3181 C 0 0 0 0...
rmd17_aspirin
2,742
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3580 -0.3512 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.6984 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 0.8654 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 1.9641 0.5599 C 0 0 0 0...
rmd17_aspirin
2,743
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9586 -1.2262 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 1.4970 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -0.4354 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.8870 -1.0946 C 0 0 0 0...
rmd17_aspirin
2,744
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3629 -0.6094 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.1620 -2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -0.2429 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.1973 -2.2579 C 0 0 0 0...
rmd17_aspirin
2,745
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8497 -1.3206 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 1.5401 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.5208 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 0.8378 -0.9157 C 0 0 0 0...
rmd17_aspirin
2,746
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8002 -1.2956 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 1.4105 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -0.6291 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 0.8318 -1.1023 C 0 0 0 0...
rmd17_aspirin
2,747
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2485 -0.3692 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 1.6397 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 0.6822 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 1.6746 -0.8880 C 0 0 0 0...
rmd17_aspirin
2,748
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1806 -1.0549 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 0.9376 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -0.4410 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 0.5638 -2.0658 C 0 0 0 0...
rmd17_aspirin
2,749
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8127 -1.2601 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 1.5409 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -0.3975 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.0150 -0.8592 C 0 0 0 0...
rmd17_aspirin
2,750
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0046 -1.0446 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 0.9653 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -0.6588 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.3899 -2.3038 C 0 0 0 0...
rmd17_aspirin
2,751
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1015 -1.1933 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 1.1102 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -0.7489 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 0.4431 -2.1994 C 0 0 0 0...
rmd17_aspirin
2,752
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8354 -1.2596 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.8385 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -0.5389 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 0.4906 -2.1118 C 0 0 0 0...
rmd17_aspirin
2,753
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1941 0.0815 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 1.4532 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.0847 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.8017 -0.9806 C 0 0 0 0...
rmd17_aspirin
2,754
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2328 -0.8749 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.2502 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -0.3330 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 0.2392 -2.2330 C 0 0 0 0...
rmd17_aspirin
2,755
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9304 -1.3393 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 1.4215 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -0.5644 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.7580 -1.1306 C 0 0 0 0...
rmd17_aspirin
2,756
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2743 -0.3929 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 1.7844 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.8143 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 1.9163 -0.5656 C 0 0 0 0...
rmd17_aspirin
2,757
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2785 -0.4258 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 1.9048 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 0.7786 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.9250 0.1776 C 0 0 0 0...
rmd17_aspirin
2,758
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1190 -0.1742 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.6437 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.8575 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 1.8140 -0.7426 C 0 0 0 0...
rmd17_aspirin
2,759
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2354 -0.4560 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 1.8517 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 0.8295 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 1.9688 0.0064 C 0 0 0 0...
rmd17_aspirin
2,760
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3821 -0.3127 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 1.6982 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 0.9031 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 1.8635 0.9043 C 0 0 0 0...
rmd17_aspirin
2,761
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2383 -0.7297 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 1.2316 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 0.0879 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 1.0147 -2.0183 C 0 0 0 0...
rmd17_aspirin
2,762
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1612 0.0516 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 1.4472 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.3124 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 2.0278 -0.7067 C 0 0 0 0...
rmd17_aspirin
2,763
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3643 -0.3659 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 1.9399 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.8645 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 1.9854 -0.0294 C 0 0 0 0...
rmd17_aspirin
2,764
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2927 -0.4408 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.9339 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.7335 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 1.9070 -0.1680 C 0 0 0 0...
rmd17_aspirin
2,765
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3615 0.0403 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 1.4674 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 1.1507 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 1.9043 -0.9710 C 0 0 0 0...
rmd17_aspirin
2,766
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1988 -0.3084 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 1.9111 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.8560 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.9292 0.4299 C 0 0 0 0...
rmd17_aspirin
2,767
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8516 -1.1824 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.3309 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -0.5264 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 0.7438 -2.1112 C 0 0 0 0...
rmd17_aspirin
2,768
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0152 -1.0810 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.1068 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.6427 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.4614 -2.3711 C 0 0 0 0...
rmd17_aspirin
2,769
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2420 -0.6009 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 0.7548 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 0.0525 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 0.8697 -1.9138 C 0 0 0 0...
rmd17_aspirin
2,770
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2209 -0.5180 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 1.8912 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 0.6396 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 1.8976 0.2381 C 0 0 0 0...
rmd17_aspirin
2,771
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1109 -0.1170 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.7497 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 0.9772 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 1.9487 -0.4460 C 0 0 0 0...
rmd17_aspirin
2,772
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0967 -0.9366 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 1.2908 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -0.2460 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.8795 -1.8313 C 0 0 0 0...
rmd17_aspirin
2,773
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9704 -1.1214 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.2279 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.5085 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.6261 -2.1457 C 0 0 0 0...
rmd17_aspirin
2,774
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3406 -0.3658 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.7366 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 0.8802 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 1.9679 0.6006 C 0 0 0 0...
rmd17_aspirin
2,775
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0757 -1.2401 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 0.8563 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.8042 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 0.3106 -2.1957 C 0 0 0 0...
rmd17_aspirin
2,776
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3834 -0.4555 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 1.8619 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 0.7798 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 1.8874 -0.0846 C 0 0 0 0...
rmd17_aspirin
2,777
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0753 -0.3220 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.4342 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 0.2616 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 0.5416 -2.0552 C 0 0 0 0...
rmd17_aspirin
2,778
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6116 -1.1523 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.5341 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -0.3697 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 1.0175 -0.9231 C 0 0 0 0...
rmd17_aspirin
2,779
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8843 -1.3383 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.4006 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.5267 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 0.8987 -0.8725 C 0 0 0 0...
rmd17_aspirin
2,780
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1634 -0.2788 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.7044 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.8272 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 1.7084 -0.6864 C 0 0 0 0...
rmd17_aspirin
2,781
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3298 -0.3953 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 1.8677 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 0.9072 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 2.0126 -0.1539 C 0 0 0 0...
rmd17_aspirin
2,782
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2340 -0.6850 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.9166 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.1755 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 0.6502 -2.1511 C 0 0 0 0...
rmd17_aspirin
2,783
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9417 -1.2694 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 1.3118 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -0.5282 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.7308 -1.5135 C 0 0 0 0...
rmd17_aspirin
2,784
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6209 -1.5641 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 1.0219 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.8024 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.3909 -2.2077 C 0 0 0 0...
rmd17_aspirin
2,785
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2774 -0.5422 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 1.9021 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 0.7248 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.9443 0.0482 C 0 0 0 0...
rmd17_aspirin
2,786
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2537 -0.8912 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 0.5359 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.4973 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.1098 -2.3007 C 0 0 0 0...
rmd17_aspirin
2,787
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1775 -0.8593 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.6207 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -0.4955 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.3313 -2.1984 C 0 0 0 0...
rmd17_aspirin
2,788
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5850 -1.4144 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 0.9435 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -0.6162 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 0.5592 -2.0643 C 0 0 0 0...
rmd17_aspirin
2,789
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2057 -0.3149 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 1.9974 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 0.8482 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 1.9985 -0.3224 C 0 0 0 0...
rmd17_aspirin
2,790
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0187 -1.2999 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 0.8278 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -0.8561 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 0.2099 -2.4005 C 0 0 0 0...
rmd17_aspirin
2,791
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8685 -1.3671 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 1.4206 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -0.4962 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 0.8935 -0.7314 C 0 0 0 0...
rmd17_aspirin
2,792
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1337 -0.3032 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 1.8495 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 0.8431 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 1.9213 0.4354 C 0 0 0 0...
rmd17_aspirin
2,793
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9263 -1.3147 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.5967 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -0.4345 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 0.9462 -0.7790 C 0 0 0 0...
rmd17_aspirin
2,794
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9644 -1.3261 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 1.4821 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -0.4449 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 0.8952 -0.8946 C 0 0 0 0...
rmd17_aspirin
2,795
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0021 -1.3891 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.2093 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -0.5775 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 0.7679 -1.0344 C 0 0 0 0...
rmd17_aspirin
2,796
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1770 -0.2499 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 1.6982 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 0.8304 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 1.8508 0.8601 C 0 0 0 0...
rmd17_aspirin
2,797
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9283 -1.2419 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 1.4537 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -0.4877 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.8501 -1.2215 C 0 0 0 0...
rmd17_aspirin
2,798
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2417 -0.3955 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 2.0489 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.7606 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 1.9617 0.2234 C 0 0 0 0...
rmd17_aspirin
2,799
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2085 -0.9109 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 0.9989 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.4396 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 0.5224 -1.9504 C 0 0 0 0...