mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 200 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1906 -0.3289 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 1.9251 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 0.9332 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 2.0262 -0.1032 C 0 0 0 0... |
rmd17_aspirin | 201 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1860 -0.3866 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 2.1100 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 0.7410 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.9614 -0.2097 C 0 0 0 0... |
rmd17_aspirin | 202 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.3541 -1.7050 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 1.0154 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -0.9677 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.3583 -1.8603 C 0 0 0 0... |
rmd17_aspirin | 203 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2672 -0.2462 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 1.6623 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 0.8361 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 1.8597 -0.7288 C 0 0 0 0... |
rmd17_aspirin | 204 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2425 -0.3352 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 1.6693 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 0.8751 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.9179 -0.4918 C 0 0 0 0... |
rmd17_aspirin | 205 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1503 -0.3243 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 1.9089 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 1.0525 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 2.0192 0.5124 C 0 0 0 0... |
rmd17_aspirin | 206 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8885 -1.2411 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 1.4228 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 -0.5051 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 0.8519 -1.1226 C 0 0 0 0... |
rmd17_aspirin | 207 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3522 -0.4140 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 1.8387 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 0.8534 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 1.9732 0.2742 C 0 0 0 0... |
rmd17_aspirin | 208 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0126 -1.0863 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 1.0917 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.6197 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 0.4624 -2.1679 C 0 0 0 0... |
rmd17_aspirin | 209 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2111 -0.4038 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 1.9958 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 0.7300 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 1.9368 0.3242 C 0 0 0 0... |
rmd17_aspirin | 210 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0705 -0.9690 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 1.2166 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 -0.3760 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 0.6797 -2.0243 C 0 0 0 0... |
rmd17_aspirin | 211 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9920 -1.1761 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 0.9707 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -0.5670 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 0.4920 -2.1125 C 0 0 0 0... |
rmd17_aspirin | 212 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1758 -0.4077 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 2.0484 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 0.7732 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 2.0330 0.0172 C 0 0 0 0... |
rmd17_aspirin | 213 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1863 -0.3029 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 1.9122 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 0.8511 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 1.9328 0.4290 C 0 0 0 0... |
rmd17_aspirin | 214 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3212 -0.4496 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 1.8687 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 0.7817 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 1.9372 -0.2264 C 0 0 0 0... |
rmd17_aspirin | 215 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8094 -1.2899 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 1.4443 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -0.4464 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 0.9238 -1.0180 C 0 0 0 0... |
rmd17_aspirin | 216 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3235 -0.3306 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 0.3916 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 0.0398 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 0.3465 -2.1219 C 0 0 0 0... |
rmd17_aspirin | 217 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1308 -1.1900 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.8779 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -0.7169 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.2873 -2.2977 C 0 0 0 0... |
rmd17_aspirin | 218 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0292 -0.9631 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 1.3771 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 -0.3973 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 0.7207 -1.8770 C 0 0 0 0... |
rmd17_aspirin | 219 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3431 -0.3316 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 1.8032 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 0.8615 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 1.9333 -0.6424 C 0 0 0 0... |
rmd17_aspirin | 220 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9308 -1.1411 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 1.2355 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 -0.7168 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 0.4810 -2.1705 C 0 0 0 0... |
rmd17_aspirin | 221 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2687 -0.3602 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 1.9165 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 0.8593 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 1.9372 -0.5330 C 0 0 0 0... |
rmd17_aspirin | 222 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4210 -1.5131 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 1.0394 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.8577 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 0.3967 -2.1316 C 0 0 0 0... |
rmd17_aspirin | 223 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2135 -0.8320 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 1.0593 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -0.3385 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 0.6072 -2.1569 C 0 0 0 0... |
rmd17_aspirin | 224 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0728 -1.0900 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.8851 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -0.6860 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 0.2689 -2.1368 C 0 0 0 0... |
rmd17_aspirin | 225 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3725 -0.5224 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 1.8499 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 0.8506 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 2.0239 0.1100 C 0 0 0 0... |
rmd17_aspirin | 226 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2192 -1.0221 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 0.9376 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 -0.3413 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 0.4781 -2.0584 C 0 0 0 0... |
rmd17_aspirin | 227 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0389 -1.0978 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 1.2505 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -0.4787 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 0.7108 -2.0350 C 0 0 0 0... |
rmd17_aspirin | 228 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2333 -0.8985 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 0.5424 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 -0.5310 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8294 0.1623 -2.3213 C 0 0 0 0... |
rmd17_aspirin | 229 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2795 -0.4526 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 1.7260 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 0.6249 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.7852 -0.4178 C 0 0 0 0... |
rmd17_aspirin | 230 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3542 -0.3053 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 1.7703 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 0.9448 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 2.0207 0.3949 C 0 0 0 0... |
rmd17_aspirin | 231 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1175 -1.1476 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 1.2851 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 -0.4470 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.7899 -1.4944 C 0 0 0 0... |
rmd17_aspirin | 232 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2855 -0.3447 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 1.9082 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.8288 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 2.0515 -0.0007 C 0 0 0 0... |
rmd17_aspirin | 233 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1225 -1.0167 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 1.1124 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -0.6103 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 0.5509 -1.9231 C 0 0 0 0... |
rmd17_aspirin | 234 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1232 -1.0852 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 0.9806 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -0.6113 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 0.4441 -2.0959 C 0 0 0 0... |
rmd17_aspirin | 235 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5788 -1.5950 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 0.9931 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -1.0244 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 0.3238 -2.1404 C 0 0 0 0... |
rmd17_aspirin | 236 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0951 0.2663 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 1.2027 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 1.4015 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 1.9032 -0.9401 C 0 0 0 0... |
rmd17_aspirin | 237 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3017 -0.3521 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 2.0609 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 0.8729 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 2.0878 -0.0331 C 0 0 0 0... |
rmd17_aspirin | 238 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8761 -1.3223 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 1.3839 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -0.7041 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 0.6207 -1.6997 C 0 0 0 0... |
rmd17_aspirin | 239 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8791 -1.2350 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 1.4601 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -0.5424 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 0.8671 -1.0915 C 0 0 0 0... |
rmd17_aspirin | 240 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3072 -0.4208 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 1.8980 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 0.8309 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 1.8935 -0.2765 C 0 0 0 0... |
rmd17_aspirin | 241 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6654 -1.2981 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 1.3839 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -0.5165 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.8145 -0.7512 C 0 0 0 0... |
rmd17_aspirin | 242 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3485 -0.4816 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 1.8222 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 0.8117 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 1.9393 -0.1206 C 0 0 0 0... |
rmd17_aspirin | 243 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8360 -1.1779 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 1.1491 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.7107 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 0.5393 -2.2013 C 0 0 0 0... |
rmd17_aspirin | 244 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8813 -1.3031 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 1.0270 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 -0.6138 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 0.4981 -2.2427 C 0 0 0 0... |
rmd17_aspirin | 245 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2856 -0.3906 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 2.0131 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 0.8880 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 1.9981 0.0582 C 0 0 0 0... |
rmd17_aspirin | 246 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6448 -1.5651 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 1.0604 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -0.7832 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 0.4813 -1.8569 C 0 0 0 0... |
rmd17_aspirin | 247 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2536 -0.6937 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 0.9119 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -0.1700 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 0.6534 -2.1604 C 0 0 0 0... |
rmd17_aspirin | 248 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2020 -0.8393 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 0.8877 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -0.2778 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 0.5184 -2.1533 C 0 0 0 0... |
rmd17_aspirin | 249 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1850 -0.3966 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.7474 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 0.7583 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 1.7856 -0.5845 C 0 0 0 0... |
rmd17_aspirin | 250 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2365 -0.3350 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.0750 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 0.7133 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 1.9938 -0.3297 C 0 0 0 0... |
rmd17_aspirin | 251 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2686 0.0348 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 1.5100 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 0.9565 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 1.7288 -1.1064 C 0 0 0 0... |
rmd17_aspirin | 252 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0015 0.5055 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 1.0959 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 1.2698 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.4986 -1.1111 C 0 0 0 0... |
rmd17_aspirin | 253 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3178 -0.2987 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 1.8614 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 0.9946 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 2.0259 0.4288 C 0 0 0 0... |
rmd17_aspirin | 254 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7350 -1.2881 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 1.4016 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 -0.5696 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 0.7957 -0.8832 C 0 0 0 0... |
rmd17_aspirin | 255 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9094 -1.1817 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 1.5300 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -0.4508 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 0.9599 -1.1040 C 0 0 0 0... |
rmd17_aspirin | 256 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2666 -0.2244 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 1.7060 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 0.9954 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.9718 0.7985 C 0 0 0 0... |
rmd17_aspirin | 257 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4334 -0.2515 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 1.1341 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 0.7597 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 1.3642 -1.6085 C 0 0 0 0... |
rmd17_aspirin | 258 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3099 -0.4307 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 1.8997 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 0.8289 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 2.0006 -0.1434 C 0 0 0 0... |
rmd17_aspirin | 259 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2379 -0.3718 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 2.0561 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 0.9008 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 2.0735 -0.0567 C 0 0 0 0... |
rmd17_aspirin | 260 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8957 -1.2600 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 1.4751 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 -0.5059 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 0.8873 -1.1719 C 0 0 0 0... |
rmd17_aspirin | 261 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7861 -1.2349 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 1.4922 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -0.5032 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 0.8749 -0.8912 C 0 0 0 0... |
rmd17_aspirin | 262 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0639 -1.0728 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 1.0265 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 -0.7172 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 0.3993 -2.2248 C 0 0 0 0... |
rmd17_aspirin | 263 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0355 0.4175 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 1.1455 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 1.2416 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 1.5066 -1.0845 C 0 0 0 0... |
rmd17_aspirin | 264 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1303 -1.1457 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 1.1274 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 -0.5741 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 0.5459 -2.0797 C 0 0 0 0... |
rmd17_aspirin | 265 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0363 -0.9520 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 1.4543 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -0.2579 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 0.8815 -1.7985 C 0 0 0 0... |
rmd17_aspirin | 266 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2085 -0.3851 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 2.0243 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 0.9441 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 2.1388 0.0316 C 0 0 0 0... |
rmd17_aspirin | 267 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3533 -0.1970 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 1.7497 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 0.9723 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 2.0207 -0.5412 C 0 0 0 0... |
rmd17_aspirin | 268 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3810 -0.4004 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 1.8322 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 0.8868 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 2.0320 -0.2205 C 0 0 0 0... |
rmd17_aspirin | 269 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7330 -1.2601 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 1.5071 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -0.4582 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6991 0.9407 -0.9729 C 0 0 0 0... |
rmd17_aspirin | 270 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0163 -1.1223 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 1.2407 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 -0.4182 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 0.6975 -2.0437 C 0 0 0 0... |
rmd17_aspirin | 271 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1352 -0.7013 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 1.2149 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -0.2134 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 0.7523 -1.9677 C 0 0 0 0... |
rmd17_aspirin | 272 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1841 -0.2875 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.8241 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 0.9528 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 2.0165 -0.4654 C 0 0 0 0... |
rmd17_aspirin | 273 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7868 -1.3199 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 1.0537 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -0.6384 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 0.5771 -1.8955 C 0 0 0 0... |
rmd17_aspirin | 274 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0539 -1.2067 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 1.3046 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -0.5108 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 0.6451 -1.6585 C 0 0 0 0... |
rmd17_aspirin | 275 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8648 -1.0951 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 1.4949 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 -0.6198 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 0.6925 -1.9542 C 0 0 0 0... |
rmd17_aspirin | 276 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3310 -0.4216 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 1.8939 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 0.7822 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 1.9495 0.2845 C 0 0 0 0... |
rmd17_aspirin | 277 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2625 -0.9690 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 1.2294 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -0.3876 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 0.6589 -2.0821 C 0 0 0 0... |
rmd17_aspirin | 278 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9637 -1.3346 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 1.4009 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.5179 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.9256 -1.1197 C 0 0 0 0... |
rmd17_aspirin | 279 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5983 -1.4480 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 0.9750 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 -0.7865 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 0.3805 -2.2015 C 0 0 0 0... |
rmd17_aspirin | 280 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2342 -0.3210 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 0.7460 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 0.5119 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 0.9296 -1.8247 C 0 0 0 0... |
rmd17_aspirin | 281 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3605 -0.3431 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 2.0355 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 0.8504 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 2.0082 0.1351 C 0 0 0 0... |
rmd17_aspirin | 282 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9697 -1.2872 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 1.2138 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -0.7002 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 0.4806 -2.0845 C 0 0 0 0... |
rmd17_aspirin | 283 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3116 -0.2979 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 2.0236 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 0.8925 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 2.0838 -0.4469 C 0 0 0 0... |
rmd17_aspirin | 284 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2606 -0.9481 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 0.8351 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -0.4667 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 0.3674 -2.0039 C 0 0 0 0... |
rmd17_aspirin | 285 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3841 -0.3632 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 1.7243 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 0.8887 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 1.9307 0.6422 C 0 0 0 0... |
rmd17_aspirin | 286 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3016 -0.2847 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.9470 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 0.8610 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 2.0571 -0.5664 C 0 0 0 0... |
rmd17_aspirin | 287 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9077 -1.0884 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 0.9974 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 -0.8567 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 0.3374 -2.1601 C 0 0 0 0... |
rmd17_aspirin | 288 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0149 -1.1738 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 1.2599 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -0.5245 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 0.5655 -2.0189 C 0 0 0 0... |
rmd17_aspirin | 289 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1335 -1.0860 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 1.0604 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -0.3817 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 0.5653 -2.0427 C 0 0 0 0... |
rmd17_aspirin | 290 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1822 -0.3959 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 2.0551 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.8213 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 2.0407 0.2886 C 0 0 0 0... |
rmd17_aspirin | 291 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5545 -1.4805 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 0.9950 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -0.7278 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 0.4832 -1.8454 C 0 0 0 0... |
rmd17_aspirin | 292 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3194 -0.3923 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 1.8175 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 0.8993 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 2.0402 -0.1034 C 0 0 0 0... |
rmd17_aspirin | 293 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7649 -1.2664 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 1.4842 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 -0.5086 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 0.8538 -0.8308 C 0 0 0 0... |
rmd17_aspirin | 294 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.5121 -0.0225 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 1.6576 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 1.3390 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 2.0586 -0.5998 C 0 0 0 0... |
rmd17_aspirin | 295 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3527 -0.3114 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 1.8165 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 0.8999 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 2.0964 -0.0505 C 0 0 0 0... |
rmd17_aspirin | 296 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1794 -0.6471 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 0.4399 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 -0.4951 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 0.0113 -2.3246 C 0 0 0 0... |
rmd17_aspirin | 297 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8108 -1.2813 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 1.5679 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -0.6122 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 0.7519 -0.8755 C 0 0 0 0... |
rmd17_aspirin | 298 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6499 -1.2366 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 1.2973 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -0.8196 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 0.4535 -2.3539 C 0 0 0 0... |
rmd17_aspirin | 299 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9497 -1.2841 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 0.8679 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.8939 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 0.2143 -2.3093 C 0 0 0 0... |
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