mol_type
stringclasses
10 values
frame_idx
int32
0
100k
mol_block
stringlengths
806
2.08k
rmd17_aspirin
3,900
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0759 -1.2944 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 1.2268 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -0.5375 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 0.6847 -1.5184 C 0 0 0 0...
rmd17_aspirin
3,901
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1412 -0.3951 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 1.9172 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 0.6568 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 1.8824 -0.4902 C 0 0 0 0...
rmd17_aspirin
3,902
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7264 -1.4414 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 1.0301 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -0.6765 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 0.5755 -2.0209 C 0 0 0 0...
rmd17_aspirin
3,903
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5024 -1.4655 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 1.0397 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -0.8031 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 0.5383 -2.1101 C 0 0 0 0...
rmd17_aspirin
3,904
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0054 -1.2540 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0114 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.7308 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.3379 -2.3089 C 0 0 0 0...
rmd17_aspirin
3,905
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1692 -0.3914 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 1.1625 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 0.3868 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 1.0632 -1.8070 C 0 0 0 0...
rmd17_aspirin
3,906
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6679 -1.5350 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 0.8595 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.0679 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 0.1350 -2.3633 C 0 0 0 0...
rmd17_aspirin
3,907
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2381 -0.8952 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 0.6332 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.4832 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.3572 -2.1537 C 0 0 0 0...
rmd17_aspirin
3,908
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9216 -1.3245 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 1.3088 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 -0.6053 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 0.7808 -1.1733 C 0 0 0 0...
rmd17_aspirin
3,909
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2716 -0.4930 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.7109 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 0.6884 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 1.8092 -0.5220 C 0 0 0 0...
rmd17_aspirin
3,910
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1148 -0.9863 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 0.9489 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -0.6114 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 0.4240 -2.1416 C 0 0 0 0...
rmd17_aspirin
3,911
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1674 -0.3238 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 1.9747 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 0.7263 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 1.9206 0.3531 C 0 0 0 0...
rmd17_aspirin
3,912
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3414 -0.2453 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.6666 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.9824 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.9256 -0.6372 C 0 0 0 0...
rmd17_aspirin
3,913
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9586 -1.3458 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 1.4464 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -0.5043 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.8717 -1.0694 C 0 0 0 0...
rmd17_aspirin
3,914
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3360 -0.3787 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.9030 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.8671 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.9990 0.1269 C 0 0 0 0...
rmd17_aspirin
3,915
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0673 -0.9712 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 1.2433 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -0.4447 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 0.6799 -2.0202 C 0 0 0 0...
rmd17_aspirin
3,916
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3337 -0.7030 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 1.3940 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 0.1361 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 1.2298 -1.7534 C 0 0 0 0...
rmd17_aspirin
3,917
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1941 -0.3122 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.3863 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 0.2420 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 0.6636 -1.9960 C 0 0 0 0...
rmd17_aspirin
3,918
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9423 -1.3226 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.3118 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -0.4990 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.8004 -1.1024 C 0 0 0 0...
rmd17_aspirin
3,919
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1949 -1.0273 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.7908 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -0.6587 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 0.2649 -2.2736 C 0 0 0 0...
rmd17_aspirin
3,920
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8670 -1.4111 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.9440 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.6553 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 0.6198 -1.7030 C 0 0 0 0...
rmd17_aspirin
3,921
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0572 -1.0754 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 0.8230 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -0.4519 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 0.4085 -2.2256 C 0 0 0 0...
rmd17_aspirin
3,922
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7248 -1.2869 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 1.2397 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -0.6516 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 0.4974 -2.0983 C 0 0 0 0...
rmd17_aspirin
3,923
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9277 -1.1909 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 1.2414 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -0.5503 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 0.6741 -2.0626 C 0 0 0 0...
rmd17_aspirin
3,924
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2193 -0.3859 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 1.9152 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.7975 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 1.9684 0.4719 C 0 0 0 0...
rmd17_aspirin
3,925
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0287 -0.9975 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.0433 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 -0.6367 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 0.3821 -2.2785 C 0 0 0 0...
rmd17_aspirin
3,926
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3016 -0.8008 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 0.7566 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -0.0688 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 0.6737 -1.9029 C 0 0 0 0...
rmd17_aspirin
3,927
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2738 -0.4882 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 1.8258 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 0.7140 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 1.8917 -0.0072 C 0 0 0 0...
rmd17_aspirin
3,928
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2278 -0.3059 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 1.9741 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 0.9256 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.9816 -0.4981 C 0 0 0 0...
rmd17_aspirin
3,929
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3925 -0.4119 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 1.9458 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 0.8667 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 2.0112 0.2889 C 0 0 0 0...
rmd17_aspirin
3,930
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2900 -0.5069 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 1.7337 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 0.6622 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 1.7962 -0.5019 C 0 0 0 0...
rmd17_aspirin
3,931
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1426 -0.6778 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.4055 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 0.2564 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 1.3283 -1.4483 C 0 0 0 0...
rmd17_aspirin
3,932
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0985 -0.2922 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 1.7833 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.9680 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 1.9093 0.3198 C 0 0 0 0...
rmd17_aspirin
3,933
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0916 -1.0472 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.1984 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.4854 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 0.6072 -2.0821 C 0 0 0 0...
rmd17_aspirin
3,934
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2499 -0.1981 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 2.0117 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 0.9483 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 2.1444 -0.0920 C 0 0 0 0...
rmd17_aspirin
3,935
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2010 -0.2441 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 1.7881 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.9801 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 2.0048 0.6173 C 0 0 0 0...
rmd17_aspirin
3,936
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8936 -1.2586 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 1.1889 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -0.5590 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 0.5506 -2.1299 C 0 0 0 0...
rmd17_aspirin
3,937
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4406 -0.3830 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 1.6644 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 0.8542 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 1.8921 -0.5369 C 0 0 0 0...
rmd17_aspirin
3,938
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2250 -0.3444 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 2.0523 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.7350 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.9647 0.2731 C 0 0 0 0...
rmd17_aspirin
3,939
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0108 -1.3693 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 1.3849 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.5704 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 0.8550 -1.0205 C 0 0 0 0...
rmd17_aspirin
3,940
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3319 -0.2849 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 1.8348 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8927 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 1.9390 0.1160 C 0 0 0 0...
rmd17_aspirin
3,941
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0826 -1.0624 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 1.1477 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -0.4101 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.5694 -2.0641 C 0 0 0 0...
rmd17_aspirin
3,942
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9373 -1.3297 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 1.3669 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -0.5767 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 0.7673 -1.4055 C 0 0 0 0...
rmd17_aspirin
3,943
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0798 -1.1636 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 1.1330 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.5808 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 0.4886 -2.2304 C 0 0 0 0...
rmd17_aspirin
3,944
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3555 -0.3447 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 1.6879 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 0.8554 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 1.9333 0.6390 C 0 0 0 0...
rmd17_aspirin
3,945
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5755 -1.5028 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 0.9533 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -0.9133 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.2601 -2.5079 C 0 0 0 0...
rmd17_aspirin
3,946
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2558 -0.3403 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 1.8262 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 0.9473 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 2.0019 0.2035 C 0 0 0 0...
rmd17_aspirin
3,947
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2360 -0.6243 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.8226 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 0.1457 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 0.8226 -1.9246 C 0 0 0 0...
rmd17_aspirin
3,948
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2021 -1.0771 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.8824 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -0.5078 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.3950 -2.1723 C 0 0 0 0...
rmd17_aspirin
3,949
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1897 -0.6293 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 1.2208 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 0.2915 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.1632 -1.9405 C 0 0 0 0...
rmd17_aspirin
3,950
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1242 -0.9185 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 0.7741 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.6200 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.3051 -2.1798 C 0 0 0 0...
rmd17_aspirin
3,951
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7865 -1.5447 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 1.1079 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.8128 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 0.4439 -2.0405 C 0 0 0 0...
rmd17_aspirin
3,952
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0775 -0.7504 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.2580 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -0.5554 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -0.0505 -2.4171 C 0 0 0 0...
rmd17_aspirin
3,953
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7942 -1.1307 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 1.4015 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -0.4816 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 0.7390 -1.8453 C 0 0 0 0...
rmd17_aspirin
3,954
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3703 -0.3638 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 1.7870 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 0.9255 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 2.0968 -0.0019 C 0 0 0 0...
rmd17_aspirin
3,955
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1765 -1.0389 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.0952 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.6832 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.4429 -2.1724 C 0 0 0 0...
rmd17_aspirin
3,956
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7064 -1.2716 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 1.5374 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -0.4881 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 0.9334 -0.9067 C 0 0 0 0...
rmd17_aspirin
3,957
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8181 -1.2313 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 1.1514 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.4626 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.6712 -1.9190 C 0 0 0 0...
rmd17_aspirin
3,958
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7066 -1.5412 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.9634 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.8408 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.3963 -2.2360 C 0 0 0 0...
rmd17_aspirin
3,959
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2886 -0.3205 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.6984 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 0.9188 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.9051 -0.5377 C 0 0 0 0...
rmd17_aspirin
3,960
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9996 -1.0637 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.2623 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -0.5243 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 0.6344 -1.8919 C 0 0 0 0...
rmd17_aspirin
3,961
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2612 -0.9054 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.7787 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -0.5295 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.3184 -2.1838 C 0 0 0 0...
rmd17_aspirin
3,962
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1321 -1.0748 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 1.2037 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -0.5572 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.6990 -1.9747 C 0 0 0 0...
rmd17_aspirin
3,963
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8873 -1.0917 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.2568 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -0.5593 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 0.6308 -2.0112 C 0 0 0 0...
rmd17_aspirin
3,964
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7942 -1.3285 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 1.3340 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -0.4309 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.9783 -0.8806 C 0 0 0 0...
rmd17_aspirin
3,965
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1433 -0.9919 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 1.2522 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.4206 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.6349 -1.5927 C 0 0 0 0...
rmd17_aspirin
3,966
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5881 -1.3416 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 1.0485 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -0.7503 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.4213 -2.2830 C 0 0 0 0...
rmd17_aspirin
3,967
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2909 -0.5084 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 0.0307 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -0.0894 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.1516 -2.3114 C 0 0 0 0...
rmd17_aspirin
3,968
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1870 -0.0381 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 1.6367 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 0.9127 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.8093 0.9317 C 0 0 0 0...
rmd17_aspirin
3,969
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1996 -0.2189 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.7495 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 0.5052 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 0.8594 -1.9350 C 0 0 0 0...
rmd17_aspirin
3,970
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2003 0.1828 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.2455 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 1.3677 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 1.7614 -0.9565 C 0 0 0 0...
rmd17_aspirin
3,971
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9900 -1.2832 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 0.8436 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -0.9458 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 0.1385 -2.2994 C 0 0 0 0...
rmd17_aspirin
3,972
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1192 -0.9766 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.9314 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.4130 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 0.4308 -2.1547 C 0 0 0 0...
rmd17_aspirin
3,973
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2258 -0.5586 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 1.8637 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 0.6953 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.8907 -0.1362 C 0 0 0 0...
rmd17_aspirin
3,974
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9336 -1.1166 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.2165 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -0.7458 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 0.4953 -2.1285 C 0 0 0 0...
rmd17_aspirin
3,975
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9350 -1.1496 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.2550 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -0.4036 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 0.7944 -1.6577 C 0 0 0 0...
rmd17_aspirin
3,976
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7943 -1.5285 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 1.1259 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.8132 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.4860 -1.7254 C 0 0 0 0...
rmd17_aspirin
3,977
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9554 -1.2933 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 1.4999 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -0.3853 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.9758 -0.8572 C 0 0 0 0...
rmd17_aspirin
3,978
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1888 -0.6103 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 1.1119 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 0.5062 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 1.2540 -1.4858 C 0 0 0 0...
rmd17_aspirin
3,979
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2470 -0.3286 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 0.3633 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 0.2186 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 0.5465 -2.0677 C 0 0 0 0...
rmd17_aspirin
3,980
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9087 -1.2467 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 1.4185 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -0.4869 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 0.8922 -1.1577 C 0 0 0 0...
rmd17_aspirin
3,981
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2522 -0.4248 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 1.8198 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 0.7921 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.8080 0.3232 C 0 0 0 0...
rmd17_aspirin
3,982
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2993 -0.4301 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 1.8957 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.6474 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.8597 -0.5904 C 0 0 0 0...
rmd17_aspirin
3,983
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1844 0.0687 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 1.3268 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 1.2840 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 1.9680 -0.9047 C 0 0 0 0...
rmd17_aspirin
3,984
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2550 -1.1340 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 0.8981 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.7585 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 0.2034 -2.2524 C 0 0 0 0...
rmd17_aspirin
3,985
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1892 -0.3771 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 0.4018 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 0.2372 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 0.6658 -2.0445 C 0 0 0 0...
rmd17_aspirin
3,986
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2076 -0.3134 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 0.9583 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.3685 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 0.8992 -2.0328 C 0 0 0 0...
rmd17_aspirin
3,987
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9324 -1.0270 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 1.2796 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -0.5529 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 0.5639 -1.9654 C 0 0 0 0...
rmd17_aspirin
3,988
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9922 0.4412 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 1.1881 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 1.1055 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.4820 -1.2666 C 0 0 0 0...
rmd17_aspirin
3,989
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1891 -0.3571 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 2.0224 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.7722 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 1.9530 0.0494 C 0 0 0 0...
rmd17_aspirin
3,990
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1887 -0.3013 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 1.8715 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.9412 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 2.0405 0.4415 C 0 0 0 0...
rmd17_aspirin
3,991
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2098 -0.3145 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 1.6754 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.0131 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 1.9781 0.4095 C 0 0 0 0...
rmd17_aspirin
3,992
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7467 -1.4501 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 1.0720 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -0.7720 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.4234 -2.1720 C 0 0 0 0...
rmd17_aspirin
3,993
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9848 -1.0913 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 1.0583 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.6035 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 0.4630 -2.2264 C 0 0 0 0...
rmd17_aspirin
3,994
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3344 -0.4367 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 2.0832 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.8132 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 1.9953 0.1814 C 0 0 0 0...
rmd17_aspirin
3,995
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9374 -1.3379 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 1.1993 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.6653 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.6424 -1.5589 C 0 0 0 0...
rmd17_aspirin
3,996
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3576 -0.4417 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 1.8477 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 0.8345 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 2.0039 -0.3980 C 0 0 0 0...
rmd17_aspirin
3,997
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2308 -0.5343 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 1.1224 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.4917 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 1.2471 -1.5323 C 0 0 0 0...
rmd17_aspirin
3,998
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9874 -1.2467 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 1.4752 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -0.4716 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 0.7895 -1.3922 C 0 0 0 0...
rmd17_aspirin
3,999
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7804 -1.2348 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 1.5712 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -0.3762 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 1.0107 -0.8777 C 0 0 0 0...