mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 800 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2239 -0.2843 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 1.4460 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 0.9423 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.6946 -0.8057 C 0 0 0 0... |
rmd17_aspirin | 801 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2516 -0.5517 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 1.1852 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 0.4919 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 1.2340 -1.5426 C 0 0 0 0... |
rmd17_aspirin | 802 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9987 -1.0720 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 1.2877 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -0.5619 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 0.6536 -2.1074 C 0 0 0 0... |
rmd17_aspirin | 803 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2527 -0.3715 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 1.8039 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 0.7961 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 1.8444 -0.5659 C 0 0 0 0... |
rmd17_aspirin | 804 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1361 -1.0351 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 0.9400 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 -0.6666 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 0.3496 -2.2758 C 0 0 0 0... |
rmd17_aspirin | 805 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2032 -0.1584 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9628 1.7043 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 0.9930 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 1.8831 0.8124 C 0 0 0 0... |
rmd17_aspirin | 806 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2862 -0.4789 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 1.7260 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 0.6732 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 1.8063 -0.5448 C 0 0 0 0... |
rmd17_aspirin | 807 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9486 -1.2744 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 1.4295 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -0.4607 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 0.8495 -1.3607 C 0 0 0 0... |
rmd17_aspirin | 808 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6145 -1.4211 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 1.0723 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -0.9164 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 0.3815 -2.2274 C 0 0 0 0... |
rmd17_aspirin | 809 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0743 -0.9806 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 1.2296 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -0.4487 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 0.6830 -2.0186 C 0 0 0 0... |
rmd17_aspirin | 810 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2584 -0.7916 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6191 0.2991 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.4618 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 0.1314 -2.2895 C 0 0 0 0... |
rmd17_aspirin | 811 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1781 -0.3138 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 2.1446 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 0.8811 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 2.0857 -0.3865 C 0 0 0 0... |
rmd17_aspirin | 812 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8830 -1.2467 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 1.4003 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -0.4792 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 0.9433 -1.1376 C 0 0 0 0... |
rmd17_aspirin | 813 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7877 -1.3394 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 1.4864 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -0.5056 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 0.8326 -1.1164 C 0 0 0 0... |
rmd17_aspirin | 814 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4275 -0.4187 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 1.7425 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 0.8813 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 2.0455 0.2330 C 0 0 0 0... |
rmd17_aspirin | 815 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1195 -1.0453 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 0.7337 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -0.6204 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 0.3155 -2.2616 C 0 0 0 0... |
rmd17_aspirin | 816 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2708 -0.5115 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 1.7493 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 0.7813 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 1.9314 0.2805 C 0 0 0 0... |
rmd17_aspirin | 817 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1425 0.2730 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 1.3624 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 1.2099 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 1.7377 -1.2015 C 0 0 0 0... |
rmd17_aspirin | 818 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9743 -1.1069 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 1.1671 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 -0.5497 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 0.7379 -2.0938 C 0 0 0 0... |
rmd17_aspirin | 819 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2205 -0.8250 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 0.7442 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -0.3382 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 0.4061 -2.1128 C 0 0 0 0... |
rmd17_aspirin | 820 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1167 -0.2510 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 0.9767 -1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 0.4666 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 1.0819 -1.9208 C 0 0 0 0... |
rmd17_aspirin | 821 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0078 -1.2455 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 1.3978 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -0.4030 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 0.9434 -1.0936 C 0 0 0 0... |
rmd17_aspirin | 822 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9821 -1.0592 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0754 1.2340 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -0.5546 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 0.6505 -1.9100 C 0 0 0 0... |
rmd17_aspirin | 823 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0318 -1.0841 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 1.1201 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 -0.6228 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 0.4880 -2.1560 C 0 0 0 0... |
rmd17_aspirin | 824 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2716 -0.3868 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 1.7730 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 0.9238 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 1.9006 0.2921 C 0 0 0 0... |
rmd17_aspirin | 825 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0088 -1.3606 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 0.9276 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 -0.5893 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 0.5872 -1.8209 C 0 0 0 0... |
rmd17_aspirin | 826 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3269 -0.4254 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 1.9258 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 0.7779 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 1.9215 0.0850 C 0 0 0 0... |
rmd17_aspirin | 827 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7919 -1.1205 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 1.4402 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -0.4788 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 0.7433 -1.8313 C 0 0 0 0... |
rmd17_aspirin | 828 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8922 -1.1918 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 1.2056 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -0.5374 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 0.6721 -2.0807 C 0 0 0 0... |
rmd17_aspirin | 829 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2834 -0.3979 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 0.4989 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 0.2307 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 0.6563 -2.1476 C 0 0 0 0... |
rmd17_aspirin | 830 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2628 -0.3578 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 1.8981 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 0.8499 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 1.9495 -0.5375 C 0 0 0 0... |
rmd17_aspirin | 831 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0307 -1.2881 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 1.3586 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -0.4733 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 0.9105 -1.0028 C 0 0 0 0... |
rmd17_aspirin | 832 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8531 -1.0808 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 1.1057 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -0.4419 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 0.7778 -1.9148 C 0 0 0 0... |
rmd17_aspirin | 833 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7976 -1.2253 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 1.3819 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -0.3319 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.9984 -0.7473 C 0 0 0 0... |
rmd17_aspirin | 834 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9556 -1.3138 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 1.4445 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 -0.4573 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 0.9509 -0.7048 C 0 0 0 0... |
rmd17_aspirin | 835 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9145 -1.3418 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 1.4466 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -0.5993 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 0.7338 -1.4621 C 0 0 0 0... |
rmd17_aspirin | 836 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9348 -1.2365 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 1.1300 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -0.6325 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 0.5282 -2.0213 C 0 0 0 0... |
rmd17_aspirin | 837 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3529 -0.3432 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 1.6733 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 0.8381 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 1.9236 -0.6199 C 0 0 0 0... |
rmd17_aspirin | 838 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0264 -1.0787 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.1222 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -0.5529 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 0.5436 -2.1047 C 0 0 0 0... |
rmd17_aspirin | 839 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1500 -0.9141 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 1.1073 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -0.5694 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 0.3978 -2.3164 C 0 0 0 0... |
rmd17_aspirin | 840 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3354 -0.3453 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 1.7412 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 0.9878 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 2.0557 -0.4610 C 0 0 0 0... |
rmd17_aspirin | 841 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2380 0.0659 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0776 1.5691 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 1.0739 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 1.8125 -0.8929 C 0 0 0 0... |
rmd17_aspirin | 842 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0686 -1.0780 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 1.1699 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -0.6057 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 0.4439 -2.2096 C 0 0 0 0... |
rmd17_aspirin | 843 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0395 -1.2168 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.0533 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 -0.7582 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 0.4816 -2.0604 C 0 0 0 0... |
rmd17_aspirin | 844 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2375 -0.4734 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 1.8679 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 0.8173 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 1.9830 0.0230 C 0 0 0 0... |
rmd17_aspirin | 845 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3828 -0.3927 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 1.9755 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 0.9062 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 2.0141 0.0090 C 0 0 0 0... |
rmd17_aspirin | 846 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3052 -0.3568 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 1.8031 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 0.7568 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 1.8719 -0.7377 C 0 0 0 0... |
rmd17_aspirin | 847 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8626 -1.1137 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 1.1597 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -0.5049 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 0.6392 -2.0689 C 0 0 0 0... |
rmd17_aspirin | 848 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9804 -1.0586 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 1.0370 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -0.6316 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 0.4827 -2.1423 C 0 0 0 0... |
rmd17_aspirin | 849 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3138 -0.3867 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 1.9932 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 0.8619 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 2.0227 0.1475 C 0 0 0 0... |
rmd17_aspirin | 850 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3049 -0.2966 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 1.9703 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 0.8794 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 2.0596 -0.3394 C 0 0 0 0... |
rmd17_aspirin | 851 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3179 -1.0377 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 0.8384 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 -0.6846 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 0.2220 -2.3762 C 0 0 0 0... |
rmd17_aspirin | 852 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2626 -0.3260 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 1.8148 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 0.8520 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 1.9552 0.5998 C 0 0 0 0... |
rmd17_aspirin | 853 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2868 -0.5165 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 1.9083 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 0.7711 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 1.9505 0.1695 C 0 0 0 0... |
rmd17_aspirin | 854 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7691 -1.1899 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 1.0476 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -0.5885 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 0.4416 -2.3135 C 0 0 0 0... |
rmd17_aspirin | 855 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3605 -0.4378 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 1.7512 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 0.8416 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 1.9744 0.4220 C 0 0 0 0... |
rmd17_aspirin | 856 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3131 -0.3638 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 1.7676 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.9346 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 2.0428 0.1325 C 0 0 0 0... |
rmd17_aspirin | 857 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0664 -1.0756 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 1.0964 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 -0.5092 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 0.6146 -1.8658 C 0 0 0 0... |
rmd17_aspirin | 858 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4421 -1.5154 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 1.0871 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -0.9781 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 0.2520 -2.3571 C 0 0 0 0... |
rmd17_aspirin | 859 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0460 -1.1684 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 1.4554 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 -0.4536 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 0.8517 -1.3500 C 0 0 0 0... |
rmd17_aspirin | 860 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6094 -1.5070 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 1.1105 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -0.8560 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 0.3467 -2.4314 C 0 0 0 0... |
rmd17_aspirin | 861 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2575 -0.3361 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 1.7530 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.8685 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 1.9434 0.6032 C 0 0 0 0... |
rmd17_aspirin | 862 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8715 -1.1648 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 1.4324 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -0.5790 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 0.6298 -2.0145 C 0 0 0 0... |
rmd17_aspirin | 863 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8453 -1.1590 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 1.2687 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -0.5909 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 0.6130 -2.1084 C 0 0 0 0... |
rmd17_aspirin | 864 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9715 -1.3685 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 1.3111 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -0.4481 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 0.9219 -0.9203 C 0 0 0 0... |
rmd17_aspirin | 865 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3794 -0.5024 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 1.8629 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 0.8157 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 1.9026 -0.3245 C 0 0 0 0... |
rmd17_aspirin | 866 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9053 -1.1927 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 1.0348 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -0.7592 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.4203 -2.1540 C 0 0 0 0... |
rmd17_aspirin | 867 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5388 -1.4069 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 0.9779 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 -0.9438 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 0.2570 -2.3949 C 0 0 0 0... |
rmd17_aspirin | 868 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2308 -0.9331 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 0.8429 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -0.4694 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 0.3302 -2.1987 C 0 0 0 0... |
rmd17_aspirin | 869 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3821 -0.4538 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 1.9370 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 0.8041 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 1.9671 0.3238 C 0 0 0 0... |
rmd17_aspirin | 870 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0354 -1.2036 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 0.8801 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -0.7632 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 0.3481 -2.2652 C 0 0 0 0... |
rmd17_aspirin | 871 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3170 -0.3261 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 1.8070 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 0.8840 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 1.9994 0.0532 C 0 0 0 0... |
rmd17_aspirin | 872 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2603 -0.3048 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 1.9075 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 0.7851 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 1.9226 -0.7050 C 0 0 0 0... |
rmd17_aspirin | 873 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4133 -0.4215 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 1.8907 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.8708 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 2.0244 -0.0460 C 0 0 0 0... |
rmd17_aspirin | 874 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1980 -0.2502 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 1.6183 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 0.7980 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 1.7475 -0.7450 C 0 0 0 0... |
rmd17_aspirin | 875 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3568 -0.3957 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 1.8432 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 0.9331 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 2.1285 0.4915 C 0 0 0 0... |
rmd17_aspirin | 876 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1355 -1.0668 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 1.0182 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -0.6382 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 0.4024 -2.2896 C 0 0 0 0... |
rmd17_aspirin | 877 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0100 -1.1123 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 1.0141 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 -0.6558 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 0.3443 -2.2343 C 0 0 0 0... |
rmd17_aspirin | 878 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4445 -0.2508 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 1.6540 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 0.9588 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 1.9170 0.6652 C 0 0 0 0... |
rmd17_aspirin | 879 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9339 -1.3204 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 1.4076 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.4283 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 0.8911 -1.1316 C 0 0 0 0... |
rmd17_aspirin | 880 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3486 -0.4558 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 1.8509 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 0.8321 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 1.8921 -0.1850 C 0 0 0 0... |
rmd17_aspirin | 881 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2196 -0.2137 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 1.4671 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 0.9271 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 1.8184 -0.6606 C 0 0 0 0... |
rmd17_aspirin | 882 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0417 -1.0526 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 1.1562 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -0.6574 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 0.5416 -1.9930 C 0 0 0 0... |
rmd17_aspirin | 883 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0097 -1.0842 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 1.1484 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -0.4914 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 0.6050 -2.2146 C 0 0 0 0... |
rmd17_aspirin | 884 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2793 -0.4421 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 1.9408 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 0.7363 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 1.9257 -0.1677 C 0 0 0 0... |
rmd17_aspirin | 885 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7048 -1.3188 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 1.4587 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -0.5078 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 0.8644 -0.9444 C 0 0 0 0... |
rmd17_aspirin | 886 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1748 -0.5293 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 1.2263 -1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 0.2032 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 1.1744 -1.8572 C 0 0 0 0... |
rmd17_aspirin | 887 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0172 -1.1900 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 1.2164 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -0.4751 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 0.7166 -1.9055 C 0 0 0 0... |
rmd17_aspirin | 888 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7462 -1.3832 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 1.1721 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.7754 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 0.5215 -2.3160 C 0 0 0 0... |
rmd17_aspirin | 889 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3416 -0.3537 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 1.9648 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 0.8168 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 2.0097 0.1470 C 0 0 0 0... |
rmd17_aspirin | 890 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2513 -1.1162 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 0.7290 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -0.7821 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 0.2064 -2.2785 C 0 0 0 0... |
rmd17_aspirin | 891 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8072 -1.1868 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 0.8360 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -0.6593 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 0.1653 -2.4873 C 0 0 0 0... |
rmd17_aspirin | 892 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3637 -0.3363 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 1.6652 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 0.8466 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 1.9170 -0.6094 C 0 0 0 0... |
rmd17_aspirin | 893 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0602 -1.1473 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 1.3979 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 -0.6017 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 0.6961 -1.8293 C 0 0 0 0... |
rmd17_aspirin | 894 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0706 -1.2073 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 1.0125 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -0.7253 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9975 0.5465 -2.0746 C 0 0 0 0... |
rmd17_aspirin | 895 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8433 -1.1445 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 1.2234 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -0.6113 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 0.6203 -2.0487 C 0 0 0 0... |
rmd17_aspirin | 896 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3849 -0.0609 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 1.5130 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 1.0890 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 1.8692 -0.7088 C 0 0 0 0... |
rmd17_aspirin | 897 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0219 -1.0779 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 1.1469 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 -0.6027 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 0.4454 -2.0817 C 0 0 0 0... |
rmd17_aspirin | 898 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9717 -1.2285 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 1.4236 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -0.4549 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 0.9488 -0.9274 C 0 0 0 0... |
rmd17_aspirin | 899 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2455 -0.2216 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 1.7553 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 1.0438 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 2.0378 -0.4837 C 0 0 0 0... |
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