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3dcs-traj-frames

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rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1528 -0.9379 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 1.1326 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -0.4486 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 0.4188 -2.0841 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0859 -1.3160 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 1.1770 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -0.5833 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 0.7374 -1.4011 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2586 -0.3788 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 2.0194 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.9456 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 2.1229 -0.0942 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2654 0.1025 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.4365 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.9022 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 1.7264 -0.9563 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1558 -0.7695 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 1.0805 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.2934 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 0.5980 -1.9115 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9330 -1.2573 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.4952 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -0.4061 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 0.9260 -0.6093 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2015 -0.1950 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 1.7698 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.0327 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 2.0547 0.6405 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1649 -0.9020 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 0.6615 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.6764 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.2327 -2.2471 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2033 -1.1730 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 0.7790 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -0.6038 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 0.3633 -2.1647 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1039 -1.1121 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 0.9438 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -0.5512 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 0.4945 -2.1552 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2804 -0.5091 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 1.7471 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.7843 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 1.9376 0.2927 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2811 -0.2379 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.4549 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 0.0177 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.3748 -2.1765 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3352 -0.4376 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.8659 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 0.8304 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.9914 -0.1955 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6611 -1.6056 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 0.9348 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.9829 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 0.2975 -2.0637 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9093 -1.2455 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 1.4865 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.4244 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 0.9503 -1.0496 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8588 -1.3159 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 1.5236 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -0.5060 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 0.9854 -1.0280 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3973 -0.3772 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 1.9256 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 0.9445 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.9870 0.1899 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1951 -0.7094 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 1.1382 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -0.0203 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 0.9854 -1.8936 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0116 -1.2636 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 1.1789 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.6509 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 0.5902 -1.9862 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0768 -0.8323 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.4647 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.3029 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.2898 -2.2612 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3949 -0.3808 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.8691 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 0.8366 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 1.9486 0.6698 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9691 -1.0229 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 1.2274 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 -0.4749 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 0.7247 -1.7891 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0503 -0.9530 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.1134 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -0.4612 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.6120 -2.0744 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9218 -1.1346 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.3707 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -0.5565 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.8325 -1.9094 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8248 -1.2957 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 1.4093 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 -0.4273 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 0.9278 -0.7003 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9371 -1.0286 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 1.4013 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.4126 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.9216 -1.9614 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2553 -0.8895 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.6850 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.4756 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 0.1294 -2.3988 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1203 -1.0449 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 0.8851 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -0.4795 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.4557 -2.0577 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9771 -1.3220 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 1.3121 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -0.6508 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 0.6535 -1.5447 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6848 -1.3440 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 0.9999 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8051 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.4230 -2.1457 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6495 -1.3990 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 1.1212 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.7587 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 0.5367 -2.0832 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1376 -0.1397 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.6550 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.8570 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 1.5841 -0.9649 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3705 -0.4491 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 1.9162 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.8234 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.9873 -0.2423 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8659 -1.2227 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 1.5356 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -0.4317 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 0.9333 -1.0559 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8308 -1.3393 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.4893 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.3924 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.9583 -0.7956 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8877 -1.1913 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 1.5611 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.4943 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 0.8853 -1.0700 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4440 -0.3003 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 1.9609 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 0.9405 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 2.0762 -0.2277 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1008 -1.1866 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 1.0958 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -0.7515 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 0.3764 -2.1451 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7925 -1.1781 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.9024 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -0.5644 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.4672 -2.3193 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1661 -1.0583 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 0.8763 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.3327 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.6243 -1.8591 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1000 -0.9305 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.1043 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.4521 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 0.5183 -2.1543 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3360 -0.3393 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.7945 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.9035 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.9410 -0.3140 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0665 -1.0395 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 1.1675 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -0.4421 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 0.7070 -1.9952 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2268 -0.3640 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.9854 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 0.8104 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 2.1087 0.0161 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9464 -1.2177 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 1.0896 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.6882 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.3692 -2.1721 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1680 -0.3369 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.9721 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.8709 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.9837 0.1911 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9007 -1.3809 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 1.4308 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -0.5622 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.9328 -1.1535 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1655 -1.0071 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 0.4337 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.4872 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 0.3715 -2.1023 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9591 -1.3190 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 1.4029 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -0.5265 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 0.8212 -1.1293 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0006 -1.4174 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 1.2062 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -0.5305 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 0.8305 -0.9933 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2052 -0.2446 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.6981 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.9005 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 1.8862 -0.6533 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3396 -0.4768 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 1.7814 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 0.7658 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.9166 0.1012 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1261 -0.3744 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 1.9721 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 0.8429 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 1.9819 0.0161 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1474 -0.8105 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 1.1325 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -0.5139 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.5055 -2.0533 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0712 -1.1635 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.9346 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.6765 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 0.3915 -2.2401 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6365 -1.3159 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 1.4163 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -0.5703 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.8233 -0.8347 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0484 -1.2451 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.3498 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.5078 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.7150 -1.3790 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2640 -0.7994 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 0.4210 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -0.2469 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.4695 -2.1614 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3073 -0.3697 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.8900 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 0.8487 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 1.9630 -0.2177 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3976 -0.1403 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 1.9267 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.0671 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 1.9912 -0.4930 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7983 -1.3857 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.3746 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.5389 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 0.7986 -1.0426 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0260 -1.1803 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 1.0323 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.7811 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 0.3171 -2.2905 C 0 0 0 0...
rmd17_aspirin
62
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9269 -1.2910 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 1.4442 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.4181 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 0.9141 -0.8984 C 0 0 0 0...
rmd17_aspirin
63
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1783 -1.0098 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 0.9384 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -0.6245 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.3916 -2.3364 C 0 0 0 0...
rmd17_aspirin
64
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6203 -1.5568 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 1.0133 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.8268 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 0.4793 -1.9380 C 0 0 0 0...
rmd17_aspirin
65
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3012 -0.4282 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.9011 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.6513 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 1.8564 -0.5911 C 0 0 0 0...
rmd17_aspirin
66
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9752 -1.2397 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 1.4415 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -0.5175 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 0.7298 -1.0835 C 0 0 0 0...
rmd17_aspirin
67
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2487 -0.7738 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.2700 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -0.0285 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 1.0605 -1.9905 C 0 0 0 0...
rmd17_aspirin
68
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3633 -0.3956 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.7579 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 0.8984 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.9885 0.5913 C 0 0 0 0...
rmd17_aspirin
69
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9906 -1.1603 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.3103 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -0.4286 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.8364 -1.5094 C 0 0 0 0...
rmd17_aspirin
70
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3403 -0.4067 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 1.9667 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.7983 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.9953 -0.0829 C 0 0 0 0...
rmd17_aspirin
71
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1691 -0.6938 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 0.7434 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 0.1892 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 0.7132 -2.0188 C 0 0 0 0...
rmd17_aspirin
72
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2068 -0.2724 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 1.8100 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 0.9418 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.0087 0.6124 C 0 0 0 0...
rmd17_aspirin
73
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9994 -1.0770 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.1756 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.5834 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 0.6496 -1.9265 C 0 0 0 0...
rmd17_aspirin
74
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2605 -0.3118 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 1.9301 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 0.8912 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 2.0129 0.2847 C 0 0 0 0...
rmd17_aspirin
75
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2056 -0.3141 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 1.6696 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 1.0131 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.9745 0.4100 C 0 0 0 0...
rmd17_aspirin
76
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4398 -0.3521 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 1.6350 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.8810 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 1.9318 -0.6338 C 0 0 0 0...
rmd17_aspirin
77
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0885 -1.0788 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 1.0895 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -0.4522 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 0.5394 -2.2720 C 0 0 0 0...
rmd17_aspirin
78
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0103 -1.1845 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 1.2943 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 -0.4349 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.7308 -1.2049 C 0 0 0 0...
rmd17_aspirin
79
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1592 -1.2053 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.0794 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -0.5657 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 0.5585 -2.0906 C 0 0 0 0...
rmd17_aspirin
80
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2662 -0.3217 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 1.7796 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.8799 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.9482 0.7212 C 0 0 0 0...
rmd17_aspirin
81
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0870 -1.2061 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 1.1173 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -0.7207 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 0.4044 -2.1727 C 0 0 0 0...
rmd17_aspirin
82
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9494 -1.2854 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.2365 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -0.7028 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.6088 -1.9588 C 0 0 0 0...
rmd17_aspirin
83
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1969 -0.3685 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.4369 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 0.0833 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 0.4244 -2.1078 C 0 0 0 0...
rmd17_aspirin
84
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1169 -0.3967 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 2.0725 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 0.7233 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.9909 0.1128 C 0 0 0 0...
rmd17_aspirin
85
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3232 -0.2913 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.8377 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.0051 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.0568 0.3266 C 0 0 0 0...
rmd17_aspirin
86
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3524 -0.2537 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 2.0171 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.9722 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 2.1193 -0.3690 C 0 0 0 0...
rmd17_aspirin
87
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9948 -1.2495 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 1.4730 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -0.4582 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.9252 -0.7782 C 0 0 0 0...
rmd17_aspirin
88
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8764 -1.3555 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 1.0218 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.5799 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.6126 -1.9397 C 0 0 0 0...
rmd17_aspirin
89
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1817 -0.2985 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 1.9710 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 0.8529 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 2.0279 0.0132 C 0 0 0 0...
rmd17_aspirin
90
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0955 -0.3185 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 1.8261 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.8141 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 1.9650 0.4046 C 0 0 0 0...
rmd17_aspirin
91
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0201 -1.1087 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 0.9081 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.4201 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 0.6251 -2.0393 C 0 0 0 0...
rmd17_aspirin
92
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2814 -0.2714 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 1.8062 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 0.8598 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.8587 -0.7590 C 0 0 0 0...
rmd17_aspirin
93
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9120 -1.3148 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 1.5252 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -0.4739 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.8588 -0.9418 C 0 0 0 0...
rmd17_aspirin
94
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2510 -0.3536 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 1.8739 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.9427 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.0377 0.2768 C 0 0 0 0...
rmd17_aspirin
95
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3411 -0.4989 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 1.8498 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.7640 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 1.9399 -0.1948 C 0 0 0 0...
rmd17_aspirin
96
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9594 -1.0022 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 1.3067 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.5754 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 0.6047 -1.9922 C 0 0 0 0...
rmd17_aspirin
97
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3985 -0.4249 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 1.8535 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 0.8422 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 1.9965 0.1603 C 0 0 0 0...
rmd17_aspirin
98
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3644 -0.3655 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 1.9239 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.8236 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 1.9341 -0.7993 C 0 0 0 0...
rmd17_aspirin
99
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7301 -1.3177 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 1.4994 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -0.5364 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.9123 -1.0964 C 0 0 0 0...
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3DCS Trajectory Frames

This dataset stores per-frame MolBlocks for trajectory data.

  • Fields: mol_type, frame_idx, mol_block
  • Source: 3DCS benchmark
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Number of rows:
999,988
Total file size:
346 MB