mol_type
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frame_idx
int32
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100k
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806
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rmd17_aspirin
2,100
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8992 -1.2956 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 1.0344 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -0.7933 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 0.5111 -2.0635 C 0 0 0 0...
rmd17_aspirin
2,101
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0819 -1.1569 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 1.0257 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 -0.5942 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.3619 -2.2807 C 0 0 0 0...
rmd17_aspirin
2,102
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3886 -0.3679 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.9715 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 0.8123 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 1.9901 0.2791 C 0 0 0 0...
rmd17_aspirin
2,103
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1146 0.1191 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 1.5161 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 1.3851 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 2.0651 -0.5696 C 0 0 0 0...
rmd17_aspirin
2,104
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9333 -1.1081 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.1597 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -0.5323 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 0.5643 -2.0437 C 0 0 0 0...
rmd17_aspirin
2,105
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0980 -0.9430 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 0.6323 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -0.4088 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.3904 -2.1108 C 0 0 0 0...
rmd17_aspirin
2,106
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2051 -0.9128 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 0.7695 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -0.7243 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 0.2272 -2.1151 C 0 0 0 0...
rmd17_aspirin
2,107
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1962 -0.8964 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 1.1355 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -0.0207 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 1.0008 -1.7309 C 0 0 0 0...
rmd17_aspirin
2,108
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7125 -1.4404 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.9816 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -0.5280 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.6268 -2.1140 C 0 0 0 0...
rmd17_aspirin
2,109
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6225 -1.4820 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 1.0927 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.8339 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 0.4715 -1.9983 C 0 0 0 0...
rmd17_aspirin
2,110
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7955 -1.2817 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 1.3207 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -0.5445 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 0.6687 -2.0327 C 0 0 0 0...
rmd17_aspirin
2,111
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1848 -0.8984 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 0.9088 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.4103 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.5133 -2.1411 C 0 0 0 0...
rmd17_aspirin
2,112
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2140 -0.3420 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 1.9791 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 0.8683 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 2.0384 -0.2967 C 0 0 0 0...
rmd17_aspirin
2,113
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0483 -1.2554 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 1.4545 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -0.3917 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 1.0433 -0.9309 C 0 0 0 0...
rmd17_aspirin
2,114
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9916 -0.9909 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 0.9053 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -0.4688 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.5739 -2.0959 C 0 0 0 0...
rmd17_aspirin
2,115
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1455 -0.2503 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 0.8317 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.5076 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.8695 -1.8963 C 0 0 0 0...
rmd17_aspirin
2,116
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0077 -0.9298 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 1.3736 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.4547 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 0.7150 -1.9103 C 0 0 0 0...
rmd17_aspirin
2,117
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2278 -1.1000 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 0.6421 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -0.6394 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 0.3416 -2.1482 C 0 0 0 0...
rmd17_aspirin
2,118
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0360 -1.1059 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 0.9808 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.6137 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 0.4167 -2.2473 C 0 0 0 0...
rmd17_aspirin
2,119
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0745 -1.2035 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 1.0157 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.6789 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.3690 -1.9782 C 0 0 0 0...
rmd17_aspirin
2,120
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2353 -0.1397 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 1.7358 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.8881 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 1.8231 -0.8102 C 0 0 0 0...
rmd17_aspirin
2,121
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7090 -1.3880 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 1.3193 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -0.5761 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 0.7203 -1.6128 C 0 0 0 0...
rmd17_aspirin
2,122
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9734 -1.2428 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 1.0864 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -0.6904 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.4698 -2.1736 C 0 0 0 0...
rmd17_aspirin
2,123
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2531 -1.0299 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.8667 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -0.5885 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.3590 -2.2986 C 0 0 0 0...
rmd17_aspirin
2,124
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5351 -1.4108 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 0.9886 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -0.9478 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 0.2596 -2.3941 C 0 0 0 0...
rmd17_aspirin
2,125
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0761 -0.9419 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.0928 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -0.6511 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 0.3623 -2.3376 C 0 0 0 0...
rmd17_aspirin
2,126
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8952 -1.1480 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.3060 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -0.5765 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 0.7714 -1.9242 C 0 0 0 0...
rmd17_aspirin
2,127
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3930 -0.3088 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 1.7774 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 1.0237 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.0248 -0.2944 C 0 0 0 0...
rmd17_aspirin
2,128
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2540 -0.4439 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 2.0368 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 0.7950 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 2.0549 -0.0492 C 0 0 0 0...
rmd17_aspirin
2,129
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3158 -0.4497 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 1.9201 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.7966 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 1.9856 -0.2814 C 0 0 0 0...
rmd17_aspirin
2,130
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2307 -0.3410 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 1.9686 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 0.8476 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 1.9856 0.1135 C 0 0 0 0...
rmd17_aspirin
2,131
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2810 -0.4314 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 1.7900 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.8327 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 1.9885 -0.1266 C 0 0 0 0...
rmd17_aspirin
2,132
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1220 0.3538 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 1.3147 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 1.1239 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 1.6035 -1.1695 C 0 0 0 0...
rmd17_aspirin
2,133
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2163 -0.4764 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 0.9913 -1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 0.2278 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 0.8725 -1.9349 C 0 0 0 0...
rmd17_aspirin
2,134
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2320 -0.3520 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 2.0458 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 0.8221 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 2.0219 -0.1598 C 0 0 0 0...
rmd17_aspirin
2,135
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1759 -0.8217 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 0.6115 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -0.2934 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 0.4332 -2.0561 C 0 0 0 0...
rmd17_aspirin
2,136
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3205 -0.6760 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.6257 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -0.0651 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 0.5056 -2.1465 C 0 0 0 0...
rmd17_aspirin
2,137
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2106 -0.8326 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 0.6788 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -0.5220 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 0.1396 -2.3410 C 0 0 0 0...
rmd17_aspirin
2,138
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3575 -0.4004 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 1.7434 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 0.8370 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.9090 0.5286 C 0 0 0 0...
rmd17_aspirin
2,139
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7769 -1.3017 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.5114 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -0.3898 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.9476 -0.9714 C 0 0 0 0...
rmd17_aspirin
2,140
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3568 -0.0094 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.5234 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 1.1389 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 1.9100 -1.0445 C 0 0 0 0...
rmd17_aspirin
2,141
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2964 -0.3556 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 1.8038 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 0.7929 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 1.8757 -0.7241 C 0 0 0 0...
rmd17_aspirin
2,142
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8630 -1.3068 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 1.5183 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -0.5409 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.8887 -0.8789 C 0 0 0 0...
rmd17_aspirin
2,143
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1755 -0.7935 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 1.0743 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.3727 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.4889 -2.1384 C 0 0 0 0...
rmd17_aspirin
2,144
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0325 -1.1653 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.1130 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -0.3959 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 0.6259 -2.0272 C 0 0 0 0...
rmd17_aspirin
2,145
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1237 -0.2333 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 1.6205 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 0.8880 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 1.7341 -0.7515 C 0 0 0 0...
rmd17_aspirin
2,146
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7360 -1.3101 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 1.4002 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -0.5889 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.8401 -1.3007 C 0 0 0 0...
rmd17_aspirin
2,147
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9888 -1.0850 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 1.1952 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.5782 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 0.5669 -2.1154 C 0 0 0 0...
rmd17_aspirin
2,148
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9470 -1.2565 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 1.4519 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.4955 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.8407 -1.2162 C 0 0 0 0...
rmd17_aspirin
2,149
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2605 -0.3729 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 1.8996 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 0.8716 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 2.0643 0.2747 C 0 0 0 0...
rmd17_aspirin
2,150
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1063 -1.0016 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 1.1052 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.5625 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.5645 -2.0473 C 0 0 0 0...
rmd17_aspirin
2,151
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6373 -1.5752 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 1.1017 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -0.7910 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 0.6443 -1.9013 C 0 0 0 0...
rmd17_aspirin
2,152
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2937 -0.2428 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 1.4967 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 0.8817 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 1.7128 -0.7442 C 0 0 0 0...
rmd17_aspirin
2,153
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0954 -1.1222 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 0.9319 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -0.6034 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.4362 -2.1015 C 0 0 0 0...
rmd17_aspirin
2,154
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3180 -0.3392 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 1.7092 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 1.0114 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 2.0192 0.2229 C 0 0 0 0...
rmd17_aspirin
2,155
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3086 -0.2871 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 1.7367 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.8735 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.8507 0.8340 C 0 0 0 0...
rmd17_aspirin
2,156
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1280 -1.1147 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0744 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -0.6547 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 0.4507 -2.0682 C 0 0 0 0...
rmd17_aspirin
2,157
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3521 -0.4027 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 1.9012 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 0.8839 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 2.0109 0.5577 C 0 0 0 0...
rmd17_aspirin
2,158
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8065 -1.1635 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.2262 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -0.6557 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.6746 -2.0070 C 0 0 0 0...
rmd17_aspirin
2,159
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2790 -0.4236 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 1.7714 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 0.9552 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 2.0670 0.4046 C 0 0 0 0...
rmd17_aspirin
2,160
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3786 -0.4040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.7898 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.8729 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 1.9691 -0.0826 C 0 0 0 0...
rmd17_aspirin
2,161
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9328 -1.2433 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 1.5473 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -0.5500 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 0.7783 -1.2482 C 0 0 0 0...
rmd17_aspirin
2,162
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3301 -0.3849 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.8846 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 0.9151 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 2.1065 0.0914 C 0 0 0 0...
rmd17_aspirin
2,163
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2228 -0.2921 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 1.7810 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 0.6868 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.7294 -0.7553 C 0 0 0 0...
rmd17_aspirin
2,164
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2454 -0.3689 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 1.7946 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 0.8194 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 1.8834 -0.5441 C 0 0 0 0...
rmd17_aspirin
2,165
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2830 -0.3561 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 1.8160 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 0.9268 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 2.0844 0.0535 C 0 0 0 0...
rmd17_aspirin
2,166
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9020 -1.3296 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 1.4944 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -0.5680 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 0.8349 -0.7088 C 0 0 0 0...
rmd17_aspirin
2,167
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2578 -0.2897 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.9362 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 0.8705 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 2.0138 -0.2192 C 0 0 0 0...
rmd17_aspirin
2,168
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2553 -0.1763 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 2.0154 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.9813 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 2.1313 -0.4126 C 0 0 0 0...
rmd17_aspirin
2,169
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8410 -1.1375 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 1.2951 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -0.5969 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 0.5944 -2.1390 C 0 0 0 0...
rmd17_aspirin
2,170
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0958 -1.0797 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 1.2858 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -0.5526 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 0.6789 -2.0882 C 0 0 0 0...
rmd17_aspirin
2,171
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3495 -0.6496 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 0.8210 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1854 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 0.8862 -1.8662 C 0 0 0 0...
rmd17_aspirin
2,172
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2296 -0.4096 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 2.0989 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 0.8591 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 2.0598 -0.4152 C 0 0 0 0...
rmd17_aspirin
2,173
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2856 -0.4274 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 1.9162 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.8259 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 2.0268 -0.0256 C 0 0 0 0...
rmd17_aspirin
2,174
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9672 -1.3064 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 0.8280 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -0.7515 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 0.2823 -2.2463 C 0 0 0 0...
rmd17_aspirin
2,175
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2356 -0.3858 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.6405 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 0.8031 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.7771 -0.6508 C 0 0 0 0...
rmd17_aspirin
2,176
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0584 -0.9694 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 1.2842 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -0.3541 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 0.7490 -1.9374 C 0 0 0 0...
rmd17_aspirin
2,177
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2978 -0.3642 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 1.7400 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 0.7796 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 1.8700 -0.5795 C 0 0 0 0...
rmd17_aspirin
2,178
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8259 -1.1703 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 1.2375 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -0.6220 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 0.6519 -1.9746 C 0 0 0 0...
rmd17_aspirin
2,179
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0135 -1.3060 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.2683 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -0.7077 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.6729 -1.4391 C 0 0 0 0...
rmd17_aspirin
2,180
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2232 -0.5195 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 0.8511 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 0.2592 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 1.0440 -1.7728 C 0 0 0 0...
rmd17_aspirin
2,181
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2921 -0.4059 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 1.7424 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 0.9008 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 1.8633 0.6812 C 0 0 0 0...
rmd17_aspirin
2,182
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8839 -1.1724 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.1621 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -0.5374 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 0.5240 -2.2033 C 0 0 0 0...
rmd17_aspirin
2,183
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0614 -0.2652 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 1.6312 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 0.9092 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 1.8520 -0.6118 C 0 0 0 0...
rmd17_aspirin
2,184
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0821 -1.0253 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 1.1985 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -0.6121 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.5953 -2.0686 C 0 0 0 0...
rmd17_aspirin
2,185
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1097 -0.9851 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 1.1557 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -0.5476 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 0.5096 -2.2114 C 0 0 0 0...
rmd17_aspirin
2,186
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1722 -0.3209 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 2.0327 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 0.9916 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 2.0799 -0.1408 C 0 0 0 0...
rmd17_aspirin
2,187
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3302 -0.4391 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 1.9342 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 0.9091 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 2.0923 -0.0180 C 0 0 0 0...
rmd17_aspirin
2,188
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8303 -1.4923 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.9577 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.7858 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 0.4039 -2.1097 C 0 0 0 0...
rmd17_aspirin
2,189
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0405 -0.9852 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.9750 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -0.5778 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.4782 -2.1767 C 0 0 0 0...
rmd17_aspirin
2,190
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2662 -1.0294 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.8159 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -0.6640 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 0.3134 -2.0861 C 0 0 0 0...
rmd17_aspirin
2,191
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0812 -0.9432 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 1.1259 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -0.4160 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 0.5594 -2.2172 C 0 0 0 0...
rmd17_aspirin
2,192
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2817 -0.5124 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 1.7140 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 0.6740 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.8154 -0.4903 C 0 0 0 0...
rmd17_aspirin
2,193
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2993 -0.2604 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 1.7567 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 0.9632 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 1.9945 0.5318 C 0 0 0 0...
rmd17_aspirin
2,194
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3038 -0.3747 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 1.8642 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 0.8585 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 2.0165 0.1032 C 0 0 0 0...
rmd17_aspirin
2,195
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8811 -1.3221 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.4584 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -0.5068 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.8030 -1.1000 C 0 0 0 0...
rmd17_aspirin
2,196
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7828 -1.4115 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 0.9317 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -0.5708 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 0.4688 -2.2676 C 0 0 0 0...
rmd17_aspirin
2,197
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9237 -1.1453 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.3947 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.5419 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 0.7280 -2.1220 C 0 0 0 0...
rmd17_aspirin
2,198
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2555 -0.8659 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 0.9361 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.3635 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 0.5116 -2.2187 C 0 0 0 0...
rmd17_aspirin
2,199
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2385 -0.4026 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.9624 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.9024 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 2.0858 -0.1015 C 0 0 0 0...