mol_type
stringclasses
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frame_idx
int32
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100k
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806
2.08k
rmd17_aspirin
3,300
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2845 0.0993 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.3097 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.1881 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 1.7982 -0.9248 C 0 0 0 0...
rmd17_aspirin
3,301
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2223 -0.9373 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 1.0126 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.5509 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.4361 -2.1239 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1715 -0.8906 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 0.8621 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.6408 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 0.1746 -2.1593 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9263 -1.2815 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 1.4320 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -0.4832 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.8546 -0.9543 C 0 0 0 0...
rmd17_aspirin
3,304
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8854 -1.2115 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 1.4627 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -0.4447 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 0.9690 -0.9714 C 0 0 0 0...
rmd17_aspirin
3,305
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1244 -1.0334 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 0.9203 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -0.4452 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.4990 -2.2887 C 0 0 0 0...
rmd17_aspirin
3,306
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8972 -1.1721 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 1.4478 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -0.5266 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 0.8480 -0.9270 C 0 0 0 0...
rmd17_aspirin
3,307
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2581 -0.4070 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.7973 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 0.8125 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 1.9231 0.0671 C 0 0 0 0...
rmd17_aspirin
3,308
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1865 -0.4493 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 1.8397 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 0.7862 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 1.9555 0.2016 C 0 0 0 0...
rmd17_aspirin
3,309
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7311 -1.2995 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 1.0510 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -0.7172 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.5406 -2.4314 C 0 0 0 0...
rmd17_aspirin
3,310
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9520 -1.0491 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 1.1018 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.4827 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 0.4811 -2.1536 C 0 0 0 0...
rmd17_aspirin
3,311
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0149 -1.2508 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 1.3606 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.4409 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 0.8019 -1.2496 C 0 0 0 0...
rmd17_aspirin
3,312
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2348 -0.9291 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 0.8427 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -0.4653 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.3315 -2.2047 C 0 0 0 0...
rmd17_aspirin
3,313
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9297 -1.3055 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 1.4369 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -0.5188 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 0.8701 -1.0961 C 0 0 0 0...
rmd17_aspirin
3,314
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9533 -1.2715 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 1.1486 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -0.5719 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 0.7213 -2.0622 C 0 0 0 0...
rmd17_aspirin
3,315
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0514 -1.1552 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.9857 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.5174 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 0.6134 -2.0778 C 0 0 0 0...
rmd17_aspirin
3,316
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3288 -0.3472 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 1.9672 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.9016 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 2.0037 0.5380 C 0 0 0 0...
rmd17_aspirin
3,317
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2628 -0.3236 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 1.8195 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 0.8511 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.9572 0.5991 C 0 0 0 0...
rmd17_aspirin
3,318
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4039 -0.3632 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 1.6807 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.9275 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 1.9668 0.3960 C 0 0 0 0...
rmd17_aspirin
3,319
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2276 -0.4238 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 1.6974 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 0.8136 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 1.9764 -0.2874 C 0 0 0 0...
rmd17_aspirin
3,320
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8202 -1.2640 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 1.4358 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -0.4357 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.9217 -1.0148 C 0 0 0 0...
rmd17_aspirin
3,321
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2910 -0.6112 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 1.3647 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 0.3400 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 1.3588 -1.5524 C 0 0 0 0...
rmd17_aspirin
3,322
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4659 -0.4164 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 1.8103 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.8451 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 1.9262 0.3553 C 0 0 0 0...
rmd17_aspirin
3,323
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1679 -0.7526 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.1275 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -0.0629 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 0.9419 -1.7979 C 0 0 0 0...
rmd17_aspirin
3,324
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0259 -1.1858 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.5055 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -0.4927 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 0.8931 -1.0727 C 0 0 0 0...
rmd17_aspirin
3,325
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6401 -1.4417 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.2208 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.6963 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 0.6004 -1.8888 C 0 0 0 0...
rmd17_aspirin
3,326
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3970 -0.3952 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.8670 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 0.9294 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.0293 0.0575 C 0 0 0 0...
rmd17_aspirin
3,327
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0958 -1.1477 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 1.0845 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -0.5253 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 0.6002 -2.1646 C 0 0 0 0...
rmd17_aspirin
3,328
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0439 -1.0326 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 0.8019 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -0.6808 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 0.2513 -2.2098 C 0 0 0 0...
rmd17_aspirin
3,329
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1205 -0.9566 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.1593 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -0.3578 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 0.6499 -2.0759 C 0 0 0 0...
rmd17_aspirin
3,330
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1584 -0.9071 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 0.7323 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -0.5062 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.2123 -2.1712 C 0 0 0 0...
rmd17_aspirin
3,331
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0718 -0.4494 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.9285 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 0.7595 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 1.9584 0.1297 C 0 0 0 0...
rmd17_aspirin
3,332
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1407 -1.0739 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 0.9878 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -0.4614 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.5357 -2.2379 C 0 0 0 0...
rmd17_aspirin
3,333
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3887 -0.1576 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 1.0111 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 0.7454 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 1.2736 -1.6071 C 0 0 0 0...
rmd17_aspirin
3,334
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3670 -0.4107 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 2.0115 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.8104 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 1.9507 -0.6212 C 0 0 0 0...
rmd17_aspirin
3,335
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2787 -0.3175 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.9371 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 0.8648 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 1.9588 0.5545 C 0 0 0 0...
rmd17_aspirin
3,336
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2107 -0.8794 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 1.1590 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -0.5069 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 0.6243 -1.9926 C 0 0 0 0...
rmd17_aspirin
3,337
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2665 -0.0189 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 1.4935 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 1.1199 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 1.8473 -0.9075 C 0 0 0 0...
rmd17_aspirin
3,338
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7742 -1.3365 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 1.4195 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -0.5506 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.8103 -1.2754 C 0 0 0 0...
rmd17_aspirin
3,339
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3651 -0.4110 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.9699 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 0.8018 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 1.9887 -0.4460 C 0 0 0 0...
rmd17_aspirin
3,340
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2423 -0.2977 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 1.8290 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.7405 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 1.8460 -0.7152 C 0 0 0 0...
rmd17_aspirin
3,341
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6185 -1.1525 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 1.5241 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -0.3542 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 1.0274 -0.9299 C 0 0 0 0...
rmd17_aspirin
3,342
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3273 -0.3421 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 2.0361 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 0.8094 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 1.9503 -0.5232 C 0 0 0 0...
rmd17_aspirin
3,343
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8923 -1.1874 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 1.5492 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -0.4945 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 0.8352 -1.3639 C 0 0 0 0...
rmd17_aspirin
3,344
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8009 -1.1378 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 1.2462 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -0.5904 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 0.6384 -2.0220 C 0 0 0 0...
rmd17_aspirin
3,345
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2179 -0.8860 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 0.8201 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -0.2218 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 0.5406 -2.2372 C 0 0 0 0...
rmd17_aspirin
3,346
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2410 -0.3393 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 2.1274 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 0.7884 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 2.0268 -0.1819 C 0 0 0 0...
rmd17_aspirin
3,347
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1832 -0.3172 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 1.9951 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 0.8994 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 2.0662 -0.0991 C 0 0 0 0...
rmd17_aspirin
3,348
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6625 -1.4714 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 1.2020 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -0.6919 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 0.7015 -1.8827 C 0 0 0 0...
rmd17_aspirin
3,349
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9662 -1.1461 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.2492 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -0.3508 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.8319 -1.5337 C 0 0 0 0...
rmd17_aspirin
3,350
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2696 -0.4282 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 1.7573 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 0.8760 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 1.9102 -0.3650 C 0 0 0 0...
rmd17_aspirin
3,351
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6068 -1.3443 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.9704 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -0.9761 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 0.3179 -2.3463 C 0 0 0 0...
rmd17_aspirin
3,352
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8468 -1.2302 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 1.4612 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -0.5115 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 0.8312 -1.9278 C 0 0 0 0...
rmd17_aspirin
3,353
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1883 -0.7891 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 1.0434 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -0.2795 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 0.5823 -1.9485 C 0 0 0 0...
rmd17_aspirin
3,354
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0050 -1.0740 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 0.9323 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -0.4460 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.5933 -2.1340 C 0 0 0 0...
rmd17_aspirin
3,355
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9359 -1.1212 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 1.2737 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -0.4918 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 0.6258 -2.2335 C 0 0 0 0...
rmd17_aspirin
3,356
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9865 -1.2490 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 1.0371 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -0.7078 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.5212 -2.2116 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2127 -0.5361 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 1.1239 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.3928 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 1.2247 -1.7716 C 0 0 0 0...
rmd17_aspirin
3,358
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8195 -1.2586 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 1.4122 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -0.5177 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.8541 -1.0938 C 0 0 0 0...
rmd17_aspirin
3,359
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2520 -0.3885 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 1.7945 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 0.8065 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.8172 0.2669 C 0 0 0 0...
rmd17_aspirin
3,360
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3373 -0.3184 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 1.8089 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 0.8610 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 1.9017 -0.6377 C 0 0 0 0...
rmd17_aspirin
3,361
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3195 -0.7846 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 1.1643 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -0.0275 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 0.9775 -1.7768 C 0 0 0 0...
rmd17_aspirin
3,362
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8773 -1.3826 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 1.2419 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.7761 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 0.4417 -2.1535 C 0 0 0 0...
rmd17_aspirin
3,363
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9664 -1.0073 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.2322 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -0.6004 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.6058 -2.1066 C 0 0 0 0...
rmd17_aspirin
3,364
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7822 -1.3434 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.5159 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.5317 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.8820 -1.0777 C 0 0 0 0...
rmd17_aspirin
3,365
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3011 -0.3457 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 1.6580 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.8815 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 1.9145 -0.6111 C 0 0 0 0...
rmd17_aspirin
3,366
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8258 -1.4179 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 1.4119 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -0.5391 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 0.8283 -0.7783 C 0 0 0 0...
rmd17_aspirin
3,367
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8682 -1.2250 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 1.3797 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 -0.5641 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 0.6900 -2.0361 C 0 0 0 0...
rmd17_aspirin
3,368
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8180 -1.4385 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 1.1606 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -0.7213 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 0.6649 -1.5614 C 0 0 0 0...
rmd17_aspirin
3,369
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3474 -0.4904 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 1.8489 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 0.6932 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.8413 -0.2850 C 0 0 0 0...
rmd17_aspirin
3,370
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1035 -0.4277 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 2.0221 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 0.8716 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 2.0826 0.2293 C 0 0 0 0...
rmd17_aspirin
3,371
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7179 -1.1606 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.3417 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -0.7357 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.6049 -2.0388 C 0 0 0 0...
rmd17_aspirin
3,372
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2528 -0.4088 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.7445 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 0.8401 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 2.0048 0.1060 C 0 0 0 0...
rmd17_aspirin
3,373
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2255 -0.2033 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 2.0155 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 0.9832 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 2.1285 -0.0946 C 0 0 0 0...
rmd17_aspirin
3,374
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7959 -1.2854 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 1.4012 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -0.6161 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.7492 -0.6208 C 0 0 0 0...
rmd17_aspirin
3,375
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4426 -0.3138 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 1.9964 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.9736 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.0501 -0.2089 C 0 0 0 0...
rmd17_aspirin
3,376
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2165 -0.2531 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.9292 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 0.8804 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 1.8411 0.7953 C 0 0 0 0...
rmd17_aspirin
3,377
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2319 -0.3354 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 2.1544 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.8623 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 2.1248 -0.4727 C 0 0 0 0...
rmd17_aspirin
3,378
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0574 -0.8362 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 1.1484 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -0.4342 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 0.4666 -1.8721 C 0 0 0 0...
rmd17_aspirin
3,379
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2579 -0.3629 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 1.8036 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.8088 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 1.8726 -0.5626 C 0 0 0 0...
rmd17_aspirin
3,380
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8060 -1.3121 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 0.9206 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.7860 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 0.2765 -2.3232 C 0 0 0 0...
rmd17_aspirin
3,381
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0279 -1.2394 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 1.1266 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.6155 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.6303 -2.0252 C 0 0 0 0...
rmd17_aspirin
3,382
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7143 -1.2284 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 1.4282 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -0.4012 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 0.8751 -1.8129 C 0 0 0 0...
rmd17_aspirin
3,383
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0009 -0.9968 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 1.1398 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -0.5378 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 0.5406 -2.1662 C 0 0 0 0...
rmd17_aspirin
3,384
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2992 -0.3460 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 2.0361 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 0.8250 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.9345 0.4849 C 0 0 0 0...
rmd17_aspirin
3,385
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2397 -0.3970 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 2.0146 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 0.8415 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 2.0011 -0.0715 C 0 0 0 0...
rmd17_aspirin
3,386
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1067 -1.0187 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 1.2543 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -0.3874 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 0.8527 -1.8364 C 0 0 0 0...
rmd17_aspirin
3,387
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9650 -1.2604 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.4650 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -0.4779 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.8143 -1.3427 C 0 0 0 0...
rmd17_aspirin
3,388
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1427 -1.1039 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.9610 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -0.4113 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 0.6922 -1.8957 C 0 0 0 0...
rmd17_aspirin
3,389
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1228 -0.3572 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 1.7296 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 0.8864 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 1.9224 0.3953 C 0 0 0 0...
rmd17_aspirin
3,390
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9939 -1.3917 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.1323 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5231 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 0.7160 -1.5688 C 0 0 0 0...
rmd17_aspirin
3,391
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1319 -0.8762 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 1.0674 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.4007 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 0.4560 -2.0758 C 0 0 0 0...
rmd17_aspirin
3,392
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9044 -1.3814 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 1.2262 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.6668 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 0.6478 -1.1774 C 0 0 0 0...
rmd17_aspirin
3,393
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7307 -1.4189 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 1.3231 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -0.6317 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 0.7335 -1.4147 C 0 0 0 0...
rmd17_aspirin
3,394
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6671 -1.3002 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 1.4396 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -0.5956 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 0.8179 -0.7715 C 0 0 0 0...
rmd17_aspirin
3,395
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0841 -0.8884 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 1.2078 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -0.4061 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.6602 -1.8921 C 0 0 0 0...
rmd17_aspirin
3,396
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3491 -0.3438 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 1.7557 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 0.9409 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.9788 -0.0581 C 0 0 0 0...
rmd17_aspirin
3,397
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1478 -0.3400 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 1.8411 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.8800 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 1.9385 -0.4168 C 0 0 0 0...
rmd17_aspirin
3,398
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7131 -1.2579 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 1.1009 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -0.9620 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 0.2748 -2.2470 C 0 0 0 0...
rmd17_aspirin
3,399
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0791 -1.1062 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 0.9907 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.5457 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.5822 -2.1061 C 0 0 0 0...