mol_type
stringclasses
10 values
frame_idx
int32
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100k
mol_block
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806
2.08k
rmd17_aspirin
3,500
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1796 -0.1355 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.6710 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.9274 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 1.8361 -0.7924 C 0 0 0 0...
rmd17_aspirin
3,501
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9446 -1.0694 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 1.4239 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.5174 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.7279 -1.9841 C 0 0 0 0...
rmd17_aspirin
3,502
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0660 -1.0653 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 0.9961 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.6313 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 0.4788 -2.1701 C 0 0 0 0...
rmd17_aspirin
3,503
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1930 -0.2890 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 2.0413 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 0.9043 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 2.1082 -0.0736 C 0 0 0 0...
rmd17_aspirin
3,504
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.3478 -1.7638 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 1.0356 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.0247 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 0.4080 -1.8168 C 0 0 0 0...
rmd17_aspirin
3,505
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0782 -1.0545 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 0.7457 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.7017 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 0.2787 -2.3648 C 0 0 0 0...
rmd17_aspirin
3,506
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3499 -0.4187 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 1.8752 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 0.7682 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 1.9658 0.3464 C 0 0 0 0...
rmd17_aspirin
3,507
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2683 -0.3990 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 1.9622 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 0.8305 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 2.0845 -0.0441 C 0 0 0 0...
rmd17_aspirin
3,508
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1405 -0.6306 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 1.1768 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 0.4394 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 1.3930 -1.6126 C 0 0 0 0...
rmd17_aspirin
3,509
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1152 -1.0076 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.5828 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.5884 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 0.2798 -2.2179 C 0 0 0 0...
rmd17_aspirin
3,510
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9661 -1.3209 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 1.4307 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -0.3982 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 0.9688 -1.0198 C 0 0 0 0...
rmd17_aspirin
3,511
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1861 -0.8836 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.1472 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -0.0153 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 1.0758 -1.8559 C 0 0 0 0...
rmd17_aspirin
3,512
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1737 -0.4202 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 1.9495 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 0.7517 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 1.9060 0.1523 C 0 0 0 0...
rmd17_aspirin
3,513
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9075 -1.1695 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 1.1224 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -0.7145 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.5234 -2.1307 C 0 0 0 0...
rmd17_aspirin
3,514
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0956 0.4431 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 1.1498 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.2231 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 1.4543 -1.1830 C 0 0 0 0...
rmd17_aspirin
3,515
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1730 -0.2933 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.8741 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 0.8463 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 1.9997 -0.3435 C 0 0 0 0...
rmd17_aspirin
3,516
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4138 -0.2807 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 1.8237 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 0.9690 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 2.0287 -0.4026 C 0 0 0 0...
rmd17_aspirin
3,517
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8319 -1.1594 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.2793 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.5317 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 0.6167 -2.1373 C 0 0 0 0...
rmd17_aspirin
3,518
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2904 -0.7045 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.0590 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -0.2286 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.6295 -1.9816 C 0 0 0 0...
rmd17_aspirin
3,519
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9652 -1.2084 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 1.4915 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.5096 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 0.8380 -0.8589 C 0 0 0 0...
rmd17_aspirin
3,520
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6749 -1.4391 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 0.9462 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -1.0598 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 0.2614 -2.5132 C 0 0 0 0...
rmd17_aspirin
3,521
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5317 -1.6159 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 0.9925 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -1.0200 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.2859 -2.3011 C 0 0 0 0...
rmd17_aspirin
3,522
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3594 -0.2708 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 1.7732 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.8640 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 1.8258 -0.7337 C 0 0 0 0...
rmd17_aspirin
3,523
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2992 -0.4634 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 1.8787 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 0.7805 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.9228 0.1462 C 0 0 0 0...
rmd17_aspirin
3,524
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6334 -1.4476 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 0.9117 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -0.8854 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 0.3438 -2.1281 C 0 0 0 0...
rmd17_aspirin
3,525
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9295 -1.2041 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 1.1442 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -0.6115 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 0.5120 -2.1384 C 0 0 0 0...
rmd17_aspirin
3,526
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9309 -1.1400 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 1.1367 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -0.5610 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 0.5360 -2.1898 C 0 0 0 0...
rmd17_aspirin
3,527
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8374 -1.4060 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 1.3515 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.6180 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 0.8180 -0.9038 C 0 0 0 0...
rmd17_aspirin
3,528
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3216 -0.4080 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 1.9062 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 0.8402 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 1.9602 -0.5797 C 0 0 0 0...
rmd17_aspirin
3,529
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3052 -0.4825 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.8815 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 0.7806 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 1.9747 0.1922 C 0 0 0 0...
rmd17_aspirin
3,530
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2812 -0.1914 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 1.6780 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 0.9370 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.8836 0.9652 C 0 0 0 0...
rmd17_aspirin
3,531
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3162 -0.2890 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 2.1287 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 0.9095 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 2.2311 -0.2168 C 0 0 0 0...
rmd17_aspirin
3,532
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8329 -1.1387 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.3369 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -0.5961 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.6180 -2.0487 C 0 0 0 0...
rmd17_aspirin
3,533
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2886 -0.4451 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 1.7729 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 0.7715 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 1.9014 -0.2094 C 0 0 0 0...
rmd17_aspirin
3,534
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0247 -1.0735 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 1.2176 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -0.5083 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 0.6645 -1.9006 C 0 0 0 0...
rmd17_aspirin
3,535
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2387 -0.5724 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 0.6332 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -0.1873 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 0.3050 -2.0921 C 0 0 0 0...
rmd17_aspirin
3,536
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4132 -1.7016 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 1.1393 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -0.9780 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 0.4044 -1.9905 C 0 0 0 0...
rmd17_aspirin
3,537
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0330 -1.0313 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 1.1759 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -0.5615 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.5927 -2.1944 C 0 0 0 0...
rmd17_aspirin
3,538
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9049 -1.2282 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 1.3491 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -0.4946 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 0.7986 -1.8475 C 0 0 0 0...
rmd17_aspirin
3,539
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2422 -0.3497 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 1.8500 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 0.9495 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 2.0146 -0.0412 C 0 0 0 0...
rmd17_aspirin
3,540
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2322 -1.0802 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 0.7864 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -0.6369 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 0.3405 -2.3067 C 0 0 0 0...
rmd17_aspirin
3,541
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8475 -1.4180 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 0.9538 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -0.5943 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 0.5722 -1.8854 C 0 0 0 0...
rmd17_aspirin
3,542
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5035 -1.5609 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 1.1507 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.9456 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 0.4782 -1.9341 C 0 0 0 0...
rmd17_aspirin
3,543
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9694 -1.1222 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.2465 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.6327 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 0.6347 -1.8505 C 0 0 0 0...
rmd17_aspirin
3,544
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2818 -1.0102 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 0.8985 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -0.3506 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 0.5400 -2.0757 C 0 0 0 0...
rmd17_aspirin
3,545
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0181 -1.0458 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 1.1479 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -0.4935 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 0.6406 -1.9079 C 0 0 0 0...
rmd17_aspirin
3,546
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3452 -0.3147 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 1.8317 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 0.9039 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.9785 -0.5961 C 0 0 0 0...
rmd17_aspirin
3,547
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3381 -0.4240 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.7402 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.8390 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 1.8615 -0.5495 C 0 0 0 0...
rmd17_aspirin
3,548
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2410 -0.2984 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 2.0787 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.9003 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 2.1036 0.0030 C 0 0 0 0...
rmd17_aspirin
3,549
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8959 -1.3119 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 1.2274 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.6286 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 0.5053 -2.0437 C 0 0 0 0...
rmd17_aspirin
3,550
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6300 -1.5327 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 1.0905 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -0.8116 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 0.4802 -1.9593 C 0 0 0 0...
rmd17_aspirin
3,551
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1571 -0.9542 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.9300 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -0.5364 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 0.4151 -2.2572 C 0 0 0 0...
rmd17_aspirin
3,552
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3261 -0.2997 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 2.0294 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.9283 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1173 -0.0359 C 0 0 0 0...
rmd17_aspirin
3,553
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2244 -0.3883 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 1.6425 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 0.9535 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 2.0444 0.3018 C 0 0 0 0...
rmd17_aspirin
3,554
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8208 -1.2228 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 1.4472 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 -0.3059 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 1.0347 -0.8186 C 0 0 0 0...
rmd17_aspirin
3,555
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5957 -1.4642 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.0022 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -0.9167 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 0.2368 -2.3588 C 0 0 0 0...
rmd17_aspirin
3,556
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0473 -1.2094 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 0.9394 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -0.7867 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 0.2499 -2.0936 C 0 0 0 0...
rmd17_aspirin
3,557
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8288 -1.0779 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 1.4523 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.5233 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 0.7391 -1.8983 C 0 0 0 0...
rmd17_aspirin
3,558
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1683 -0.9246 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 1.1413 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 -0.3735 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 0.7195 -1.8103 C 0 0 0 0...
rmd17_aspirin
3,559
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9837 -1.2443 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 1.4438 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -0.4638 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 0.8870 -0.8507 C 0 0 0 0...
rmd17_aspirin
3,560
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1930 -0.9753 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 0.2774 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.6970 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.1203 -2.4841 C 0 0 0 0...
rmd17_aspirin
3,561
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4626 -0.3516 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 1.6536 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 0.8807 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 1.8641 -0.7586 C 0 0 0 0...
rmd17_aspirin
3,562
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4010 -0.4076 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.9432 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 0.8567 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 2.1078 -0.0047 C 0 0 0 0...
rmd17_aspirin
3,563
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0874 -0.8301 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 1.1090 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -0.4897 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 0.5396 -1.9609 C 0 0 0 0...
rmd17_aspirin
3,564
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9841 -1.1563 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 1.2099 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -0.4544 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 0.6940 -2.1285 C 0 0 0 0...
rmd17_aspirin
3,565
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8720 -1.2107 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.3711 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -0.5060 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 0.8052 -1.9301 C 0 0 0 0...
rmd17_aspirin
3,566
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2928 -0.3618 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.0911 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 0.9387 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 2.0648 -0.0726 C 0 0 0 0...
rmd17_aspirin
3,567
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5960 -1.6347 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 1.0512 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.9015 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 0.5090 -2.0037 C 0 0 0 0...
rmd17_aspirin
3,568
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1911 -0.9816 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 0.8243 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 -0.3630 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 0.4956 -2.1090 C 0 0 0 0...
rmd17_aspirin
3,569
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7541 -1.2942 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.4413 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.6080 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 0.7649 -0.8405 C 0 0 0 0...
rmd17_aspirin
3,570
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1381 -1.0738 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 1.1181 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -0.4639 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.5768 -1.8840 C 0 0 0 0...
rmd17_aspirin
3,571
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3463 -0.3410 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 1.6391 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 0.9352 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 1.8757 0.8026 C 0 0 0 0...
rmd17_aspirin
3,572
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0122 -1.2076 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 1.3659 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -0.5528 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 0.7491 -1.3698 C 0 0 0 0...
rmd17_aspirin
3,573
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2504 -0.2287 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 0.5108 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 0.3140 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 0.6318 -1.9971 C 0 0 0 0...
rmd17_aspirin
3,574
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3097 -0.4159 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 2.0111 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 0.8291 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.9853 -0.2638 C 0 0 0 0...
rmd17_aspirin
3,575
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4627 -0.1937 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 1.1107 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 0.7577 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 1.3486 -1.5982 C 0 0 0 0...
rmd17_aspirin
3,576
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7558 -1.2539 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 1.2154 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -0.5710 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 0.6606 -1.9655 C 0 0 0 0...
rmd17_aspirin
3,577
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8339 -1.2846 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 1.3409 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -0.5785 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.6996 -1.5110 C 0 0 0 0...
rmd17_aspirin
3,578
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1323 -1.2031 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.8251 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.7733 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 0.2307 -2.1497 C 0 0 0 0...
rmd17_aspirin
3,579
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0363 -1.0825 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.1295 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -0.6525 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 0.4270 -2.2890 C 0 0 0 0...
rmd17_aspirin
3,580
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8960 -1.2388 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 1.5009 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -0.5056 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 0.8443 -1.3060 C 0 0 0 0...
rmd17_aspirin
3,581
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6150 -1.5914 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 1.0877 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -0.7764 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 0.5379 -1.9436 C 0 0 0 0...
rmd17_aspirin
3,582
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2703 -0.2848 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.7136 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 0.9246 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 1.9816 0.6567 C 0 0 0 0...
rmd17_aspirin
3,583
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8561 -1.1742 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.4313 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 -0.5339 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.8245 -1.5779 C 0 0 0 0...
rmd17_aspirin
3,584
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9471 -1.0746 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.2034 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -0.5378 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.6081 -2.1448 C 0 0 0 0...
rmd17_aspirin
3,585
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2162 -0.4034 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 1.9665 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 0.7910 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 1.9461 0.2750 C 0 0 0 0...
rmd17_aspirin
3,586
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9496 -1.2575 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 1.5161 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -0.5028 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 0.8971 -0.7381 C 0 0 0 0...
rmd17_aspirin
3,587
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8919 -1.4532 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 0.8376 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.5636 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 0.5997 -1.9282 C 0 0 0 0...
rmd17_aspirin
3,588
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1738 -0.8732 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 0.8527 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -0.2976 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.4033 -2.1691 C 0 0 0 0...
rmd17_aspirin
3,589
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8351 -1.1494 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.3866 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.4554 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 0.8172 -1.8065 C 0 0 0 0...
rmd17_aspirin
3,590
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1794 -0.9532 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 0.7836 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -0.5129 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.3369 -2.2110 C 0 0 0 0...
rmd17_aspirin
3,591
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3910 -0.4851 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 1.5515 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 0.8034 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 1.7946 -0.5161 C 0 0 0 0...
rmd17_aspirin
3,592
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2310 -0.1483 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4356 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 0.1628 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 0.4926 -1.9664 C 0 0 0 0...
rmd17_aspirin
3,593
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8927 -1.1953 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 1.1671 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -0.5425 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.6540 -1.7691 C 0 0 0 0...
rmd17_aspirin
3,594
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3345 -0.5006 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 1.8865 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 0.7843 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 2.0068 0.0804 C 0 0 0 0...
rmd17_aspirin
3,595
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7788 -1.2816 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.3746 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -0.4896 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 0.9146 -1.3375 C 0 0 0 0...
rmd17_aspirin
3,596
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3627 -0.2830 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 1.7574 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.7951 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 1.7904 -0.7479 C 0 0 0 0...
rmd17_aspirin
3,597
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0988 -0.2484 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 2.0535 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 1.0416 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 2.1674 -0.1238 C 0 0 0 0...
rmd17_aspirin
3,598
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7889 -1.2655 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 1.4589 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -0.4437 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 1.0087 -0.8901 C 0 0 0 0...
rmd17_aspirin
3,599
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2915 -0.4607 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 1.8370 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 0.7636 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 1.9476 0.0348 C 0 0 0 0...