mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 400 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0863 -1.0815 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 1.2868 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -0.5612 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 0.6994 -2.2713 C 0 0 0 0... |
rmd17_aspirin | 401 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1938 -0.2553 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 1.5420 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 0.9094 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 1.7120 -0.8837 C 0 0 0 0... |
rmd17_aspirin | 402 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3788 -0.4016 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 1.7076 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 0.9543 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 1.9766 -0.0489 C 0 0 0 0... |
rmd17_aspirin | 403 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2877 -0.4448 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 1.8394 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 0.8127 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.9456 0.5548 C 0 0 0 0... |
rmd17_aspirin | 404 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1363 -1.1497 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 0.7304 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 -0.7120 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 0.1672 -2.2040 C 0 0 0 0... |
rmd17_aspirin | 405 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9152 -1.1647 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 1.1587 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -0.6195 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 0.6988 -2.0469 C 0 0 0 0... |
rmd17_aspirin | 406 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3129 -0.3636 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 1.8648 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 0.8727 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 1.9507 0.1935 C 0 0 0 0... |
rmd17_aspirin | 407 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1271 -1.0809 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 0.9957 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.6016 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 0.4409 -2.3209 C 0 0 0 0... |
rmd17_aspirin | 408 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2667 -0.3476 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 1.8844 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 0.9125 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 2.0316 0.0376 C 0 0 0 0... |
rmd17_aspirin | 409 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8546 -1.3328 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 1.4680 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -0.5902 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 0.7664 -0.7908 C 0 0 0 0... |
rmd17_aspirin | 410 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0459 -0.9732 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 1.2120 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -0.4805 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 0.5192 -1.9959 C 0 0 0 0... |
rmd17_aspirin | 411 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2161 -1.0303 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.9603 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -0.5739 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 0.3758 -2.2826 C 0 0 0 0... |
rmd17_aspirin | 412 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9001 -1.1512 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 1.2292 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 -0.4465 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 0.7684 -1.9047 C 0 0 0 0... |
rmd17_aspirin | 413 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5026 -1.5745 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 1.0584 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 -0.8510 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 0.3875 -2.1781 C 0 0 0 0... |
rmd17_aspirin | 414 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3470 0.0565 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 1.4300 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 1.1760 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 1.8014 -0.9320 C 0 0 0 0... |
rmd17_aspirin | 415 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0620 -0.9765 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 1.3510 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -0.4235 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 0.7497 -1.8777 C 0 0 0 0... |
rmd17_aspirin | 416 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3111 -0.4071 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 1.7350 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0068 0.7318 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 1.8005 -0.7196 C 0 0 0 0... |
rmd17_aspirin | 417 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1268 -0.9703 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 1.2444 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -0.4243 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 0.6759 -1.9011 C 0 0 0 0... |
rmd17_aspirin | 418 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3106 -0.3204 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 2.0230 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 0.9408 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 2.1604 -0.0239 C 0 0 0 0... |
rmd17_aspirin | 419 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0597 -1.1920 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 0.9107 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -0.7119 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 0.4297 -2.0573 C 0 0 0 0... |
rmd17_aspirin | 420 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2090 -0.7653 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 1.0958 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -0.2131 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.6061 -2.0391 C 0 0 0 0... |
rmd17_aspirin | 421 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2442 -0.8296 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 0.5922 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 0.0147 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 0.4964 -2.1260 C 0 0 0 0... |
rmd17_aspirin | 422 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7831 -1.2281 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 1.4137 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 -0.4901 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 0.8361 -1.5658 C 0 0 0 0... |
rmd17_aspirin | 423 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0117 -1.0992 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 1.2673 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -0.5236 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 0.6876 -2.0790 C 0 0 0 0... |
rmd17_aspirin | 424 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1953 -0.8922 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 0.8506 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -0.4706 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 0.4960 -2.2841 C 0 0 0 0... |
rmd17_aspirin | 425 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2653 -0.3281 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 1.8665 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.8502 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 2.0453 -0.4107 C 0 0 0 0... |
rmd17_aspirin | 426 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8926 -1.1947 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 1.2295 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -0.5341 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 0.6256 -1.9911 C 0 0 0 0... |
rmd17_aspirin | 427 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3688 -0.4113 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 2.0150 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 0.8413 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 2.0247 -0.3613 C 0 0 0 0... |
rmd17_aspirin | 428 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2227 -0.6071 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.4867 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -0.1931 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 0.3214 -2.0556 C 0 0 0 0... |
rmd17_aspirin | 429 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7624 -1.4793 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 0.9850 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -0.7252 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 0.5260 -2.0262 C 0 0 0 0... |
rmd17_aspirin | 430 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8777 -1.0839 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 1.0909 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.4200 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 0.7669 -1.9476 C 0 0 0 0... |
rmd17_aspirin | 431 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0619 -1.0387 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 1.2885 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -0.5441 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 0.7252 -2.0244 C 0 0 0 0... |
rmd17_aspirin | 432 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7711 -1.2755 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 0.8301 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 -0.5796 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 0.4469 -2.2041 C 0 0 0 0... |
rmd17_aspirin | 433 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0951 -0.8001 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 1.1604 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -0.3945 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 0.6391 -2.0742 C 0 0 0 0... |
rmd17_aspirin | 434 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2909 0.0510 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 1.5215 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 0.9146 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 1.6851 -1.0614 C 0 0 0 0... |
rmd17_aspirin | 435 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2048 -0.9563 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 1.2467 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.3921 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 0.6320 -2.0625 C 0 0 0 0... |
rmd17_aspirin | 436 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2294 -0.1672 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 1.7856 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 0.8821 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 1.9201 0.8789 C 0 0 0 0... |
rmd17_aspirin | 437 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9668 -1.2643 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 1.2826 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -0.5483 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 0.6512 -2.0075 C 0 0 0 0... |
rmd17_aspirin | 438 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5488 -1.3950 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 0.9348 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 -0.9217 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 0.2515 -2.3958 C 0 0 0 0... |
rmd17_aspirin | 439 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2889 -0.2400 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 1.7667 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 0.8204 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 1.7814 1.0128 C 0 0 0 0... |
rmd17_aspirin | 440 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6230 -1.6122 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 0.9888 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.9069 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 0.3734 -2.1515 C 0 0 0 0... |
rmd17_aspirin | 441 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4026 -0.3183 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 1.9706 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 0.8657 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 2.0045 0.2726 C 0 0 0 0... |
rmd17_aspirin | 442 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6898 -1.3802 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 0.9591 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.8400 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 0.4523 -2.1232 C 0 0 0 0... |
rmd17_aspirin | 443 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4148 -0.3217 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 1.9873 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 0.9579 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 2.1044 -0.1938 C 0 0 0 0... |
rmd17_aspirin | 444 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2702 -0.3363 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 1.9004 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 0.8825 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 2.0555 0.3570 C 0 0 0 0... |
rmd17_aspirin | 445 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1757 0.3073 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 1.4162 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 1.1218 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.6187 -1.2183 C 0 0 0 0... |
rmd17_aspirin | 446 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3546 -0.4158 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 1.9085 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 0.7990 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 1.9231 0.0158 C 0 0 0 0... |
rmd17_aspirin | 447 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9006 -1.3168 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 1.3156 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -0.4934 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 0.8807 -1.1861 C 0 0 0 0... |
rmd17_aspirin | 448 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3156 -0.3778 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 1.8343 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 0.9230 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 1.9743 0.4180 C 0 0 0 0... |
rmd17_aspirin | 449 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8826 -1.1343 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 1.2661 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -0.5985 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 0.5917 -2.1470 C 0 0 0 0... |
rmd17_aspirin | 450 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0018 -1.0770 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 1.3669 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -0.3166 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 0.9022 -1.4106 C 0 0 0 0... |
rmd17_aspirin | 451 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0017 -1.1316 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 1.2644 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 -0.5218 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 0.5884 -2.0671 C 0 0 0 0... |
rmd17_aspirin | 452 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7153 -1.4277 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 1.2649 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -0.8096 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 0.4972 -2.0981 C 0 0 0 0... |
rmd17_aspirin | 453 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9765 -1.2775 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 1.1502 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -0.4471 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 0.7626 -1.4871 C 0 0 0 0... |
rmd17_aspirin | 454 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3009 -0.4568 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 1.2879 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 0.5032 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 1.3993 -1.6922 C 0 0 0 0... |
rmd17_aspirin | 455 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2837 -0.7323 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 1.3194 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 0.2801 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 1.3734 -1.3885 C 0 0 0 0... |
rmd17_aspirin | 456 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1451 -1.0409 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 0.9917 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -0.5189 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 0.3905 -2.1358 C 0 0 0 0... |
rmd17_aspirin | 457 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2559 -0.4081 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 1.8289 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 0.7860 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 1.9088 -0.5210 C 0 0 0 0... |
rmd17_aspirin | 458 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2623 -0.3327 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 2.0886 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 0.7921 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 1.9507 0.4395 C 0 0 0 0... |
rmd17_aspirin | 459 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5522 -1.5241 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 1.0931 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -0.8944 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.4622 -1.9405 C 0 0 0 0... |
rmd17_aspirin | 460 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1788 -0.7723 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9641 1.0313 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -0.2925 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 0.5924 -1.9416 C 0 0 0 0... |
rmd17_aspirin | 461 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9464 -1.1108 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 1.2166 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.4675 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 0.6908 -1.9965 C 0 0 0 0... |
rmd17_aspirin | 462 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0833 -1.0022 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.3498 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -0.3304 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 0.8256 -1.8424 C 0 0 0 0... |
rmd17_aspirin | 463 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3630 -0.4338 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 1.7778 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 0.8335 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.8902 -0.4437 C 0 0 0 0... |
rmd17_aspirin | 464 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3905 -0.5393 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 0.5707 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 0.3763 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 0.8955 -1.8779 C 0 0 0 0... |
rmd17_aspirin | 465 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0930 0.2113 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 1.2009 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 1.2606 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 1.5884 -1.1233 C 0 0 0 0... |
rmd17_aspirin | 466 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2491 -0.6060 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 0.6570 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -0.2267 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 0.4362 -2.1375 C 0 0 0 0... |
rmd17_aspirin | 467 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2965 -0.2497 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6643 1.7102 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 0.9680 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 1.9854 0.6529 C 0 0 0 0... |
rmd17_aspirin | 468 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3226 -0.4334 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 1.8503 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 0.8745 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 2.0196 -0.0989 C 0 0 0 0... |
rmd17_aspirin | 469 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4957 -1.5766 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 1.1751 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -0.8922 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.5049 -1.9340 C 0 0 0 0... |
rmd17_aspirin | 470 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9033 -1.3192 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 1.1730 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -0.7119 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 0.4302 -2.2804 C 0 0 0 0... |
rmd17_aspirin | 471 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8761 -1.2905 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.4026 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -0.4086 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 0.8994 -1.3312 C 0 0 0 0... |
rmd17_aspirin | 472 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3386 -0.2605 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 1.8774 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 0.9253 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 1.9565 -0.6900 C 0 0 0 0... |
rmd17_aspirin | 473 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8814 -1.3060 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 1.3419 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 -0.5270 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 0.7488 -1.5424 C 0 0 0 0... |
rmd17_aspirin | 474 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2503 -0.4089 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 1.7774 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 0.8334 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 2.0394 0.2618 C 0 0 0 0... |
rmd17_aspirin | 475 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0888 -0.9397 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 0.9206 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -0.5046 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 0.4754 -2.2174 C 0 0 0 0... |
rmd17_aspirin | 476 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9963 -1.1685 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 1.0642 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -0.6074 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 0.6187 -2.1398 C 0 0 0 0... |
rmd17_aspirin | 477 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2913 -0.4938 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 1.2270 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 0.3585 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 1.3564 -1.5889 C 0 0 0 0... |
rmd17_aspirin | 478 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9542 0.4789 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 1.2329 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 1.6286 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 2.1177 -0.7338 C 0 0 0 0... |
rmd17_aspirin | 479 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2937 -0.2583 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 1.7156 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 0.9503 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 1.9422 0.5173 C 0 0 0 0... |
rmd17_aspirin | 480 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3802 -0.5342 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 1.8162 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 0.6607 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 1.7759 -0.5067 C 0 0 0 0... |
rmd17_aspirin | 481 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3230 -0.4916 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 1.0971 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 0.2550 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 0.9291 -1.9790 C 0 0 0 0... |
rmd17_aspirin | 482 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2470 -0.6626 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 1.3312 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 0.2088 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 1.1774 -1.8191 C 0 0 0 0... |
rmd17_aspirin | 483 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1166 -1.0511 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 1.1034 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6900 -0.4402 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 0.5364 -2.1215 C 0 0 0 0... |
rmd17_aspirin | 484 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7643 -1.3839 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 1.3968 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -0.5290 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 0.8399 -0.9787 C 0 0 0 0... |
rmd17_aspirin | 485 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1252 -0.9595 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 1.0642 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 -0.5255 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 0.4353 -2.1907 C 0 0 0 0... |
rmd17_aspirin | 486 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8752 -1.4059 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 1.2746 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -0.5796 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 0.7227 -1.0514 C 0 0 0 0... |
rmd17_aspirin | 487 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0217 -1.0969 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 0.9447 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -0.3362 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 0.6588 -2.0110 C 0 0 0 0... |
rmd17_aspirin | 488 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2442 -0.3465 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 1.8411 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 0.9116 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 1.9805 -0.2288 C 0 0 0 0... |
rmd17_aspirin | 489 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9978 -1.1824 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.2383 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -0.4459 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 0.7607 -1.6422 C 0 0 0 0... |
rmd17_aspirin | 490 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2982 -0.8518 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 0.7133 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 -0.2867 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 0.5444 -2.0856 C 0 0 0 0... |
rmd17_aspirin | 491 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2498 -0.3702 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 2.1072 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 0.8643 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 2.0931 -0.1841 C 0 0 0 0... |
rmd17_aspirin | 492 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2210 -0.3244 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 1.8090 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 0.8918 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 2.0068 0.5114 C 0 0 0 0... |
rmd17_aspirin | 493 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0950 -1.2332 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 0.9459 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -0.9004 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 0.1816 -2.3911 C 0 0 0 0... |
rmd17_aspirin | 494 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2513 -0.5427 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 1.3489 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 0.5238 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 1.4649 -1.3025 C 0 0 0 0... |
rmd17_aspirin | 495 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2108 -0.6431 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 1.2947 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 0.3190 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 1.2714 -1.7545 C 0 0 0 0... |
rmd17_aspirin | 496 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3766 -0.5407 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 1.8669 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 0.7230 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 1.8705 -0.0582 C 0 0 0 0... |
rmd17_aspirin | 497 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2564 -0.1386 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 1.5344 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 0.9096 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 1.7051 -0.8783 C 0 0 0 0... |
rmd17_aspirin | 498 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7871 -1.4398 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 1.3263 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 -0.7508 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 0.6056 -2.0411 C 0 0 0 0... |
rmd17_aspirin | 499 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0101 -1.1345 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 1.4474 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -0.5166 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 0.8341 -1.3023 C 0 0 0 0... |
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