mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 600 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7635 -1.3407 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 1.3484 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 -0.5757 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 0.8439 -1.3418 C 0 0 0 0... |
rmd17_aspirin | 601 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1825 -0.4918 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 1.1758 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 0.0924 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 0.8473 -1.8736 C 0 0 0 0... |
rmd17_aspirin | 602 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1504 -0.1845 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 0.8260 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 0.4168 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 0.9081 -2.0661 C 0 0 0 0... |
rmd17_aspirin | 603 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5182 -1.5711 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 1.0331 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -0.9167 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 0.3945 -2.1745 C 0 0 0 0... |
rmd17_aspirin | 604 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6965 -1.2222 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 0.9243 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -0.5247 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 0.4552 -2.3322 C 0 0 0 0... |
rmd17_aspirin | 605 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3935 -0.1459 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 1.9309 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 1.0686 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 1.9901 -0.4938 C 0 0 0 0... |
rmd17_aspirin | 606 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1467 -0.2723 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 2.0882 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 0.8661 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 2.0732 -0.4171 C 0 0 0 0... |
rmd17_aspirin | 607 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3571 -0.4093 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 1.9912 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.8145 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.9689 -0.6118 C 0 0 0 0... |
rmd17_aspirin | 608 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0069 -1.0750 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 1.2838 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 -0.6667 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 0.6673 -2.0335 C 0 0 0 0... |
rmd17_aspirin | 609 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2518 -0.9845 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 0.9710 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 -0.3999 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 0.4496 -2.1881 C 0 0 0 0... |
rmd17_aspirin | 610 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2281 -0.3028 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 2.0033 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 0.8777 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 2.0020 0.0927 C 0 0 0 0... |
rmd17_aspirin | 611 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9422 -1.4350 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 1.3406 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -0.5903 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 0.7394 -1.4549 C 0 0 0 0... |
rmd17_aspirin | 612 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3570 -0.3837 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 1.9020 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 0.8595 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 1.9976 0.1172 C 0 0 0 0... |
rmd17_aspirin | 613 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2570 -0.1282 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 1.6197 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 1.0876 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2363 1.9441 -0.7662 C 0 0 0 0... |
rmd17_aspirin | 614 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1352 -1.1062 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 0.9695 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 -0.5636 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 0.5153 -2.0752 C 0 0 0 0... |
rmd17_aspirin | 615 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6212 -1.2669 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 0.8351 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -0.8850 -1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 0.1441 -2.5633 C 0 0 0 0... |
rmd17_aspirin | 616 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3790 -0.3607 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 1.9632 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 0.8500 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 2.0312 -0.0748 C 0 0 0 0... |
rmd17_aspirin | 617 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0124 -0.9553 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 0.9774 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -0.5627 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 0.3446 -2.0817 C 0 0 0 0... |
rmd17_aspirin | 618 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0291 -1.0448 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 1.3788 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -0.4756 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 0.7912 -1.6792 C 0 0 0 0... |
rmd17_aspirin | 619 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2347 -0.7699 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 0.7142 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 -0.2356 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 0.7019 -1.9997 C 0 0 0 0... |
rmd17_aspirin | 620 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3827 -0.6196 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 0.6314 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -0.0626 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 0.5596 -1.9965 C 0 0 0 0... |
rmd17_aspirin | 621 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1298 -0.9157 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 1.0590 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -0.5557 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 0.3950 -2.2153 C 0 0 0 0... |
rmd17_aspirin | 622 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6447 -1.3801 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 0.9744 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -0.8088 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 0.3051 -2.4276 C 0 0 0 0... |
rmd17_aspirin | 623 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1794 -0.4517 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 1.8751 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 0.6906 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 1.9133 0.4247 C 0 0 0 0... |
rmd17_aspirin | 624 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9495 -1.1787 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 0.9495 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 -0.7929 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 0.4566 -2.0874 C 0 0 0 0... |
rmd17_aspirin | 625 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2009 -1.0118 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 0.5496 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -0.5415 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 0.2310 -2.0837 C 0 0 0 0... |
rmd17_aspirin | 626 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7503 -1.3164 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 1.4915 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -0.5663 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 0.8277 -0.9032 C 0 0 0 0... |
rmd17_aspirin | 627 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3769 -0.4485 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 1.7610 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 0.8462 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0237 1.9076 0.4192 C 0 0 0 0... |
rmd17_aspirin | 628 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9507 -1.2272 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 1.5083 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -0.5309 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 0.8411 -1.0315 C 0 0 0 0... |
rmd17_aspirin | 629 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1465 -0.3935 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 1.9866 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.6111 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 1.8191 0.4622 C 0 0 0 0... |
rmd17_aspirin | 630 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9209 -1.2208 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 1.2825 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -0.8076 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.4979 -2.1818 C 0 0 0 0... |
rmd17_aspirin | 631 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9922 -1.0617 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.1828 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 -0.4676 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.5853 -2.0676 C 0 0 0 0... |
rmd17_aspirin | 632 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2929 -0.2531 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 1.5883 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 1.0529 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 1.9289 0.7845 C 0 0 0 0... |
rmd17_aspirin | 633 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0032 -1.2262 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 1.3688 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -0.5585 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.7786 -1.3550 C 0 0 0 0... |
rmd17_aspirin | 634 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2110 -0.2354 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 1.8057 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 0.9443 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 2.0008 0.5817 C 0 0 0 0... |
rmd17_aspirin | 635 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0519 -0.9775 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7429 1.0898 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 -0.4334 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 0.5217 -2.1294 C 0 0 0 0... |
rmd17_aspirin | 636 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3744 -0.5503 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 1.4890 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 0.5669 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.5776 -1.1806 C 0 0 0 0... |
rmd17_aspirin | 637 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3265 -0.3379 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 1.8007 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 0.9442 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 1.9712 -0.5048 C 0 0 0 0... |
rmd17_aspirin | 638 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8941 -1.2214 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 1.0995 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 -0.5883 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 0.5229 -2.0455 C 0 0 0 0... |
rmd17_aspirin | 639 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1126 -0.2584 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 1.8033 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 0.9850 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 1.9887 -0.2111 C 0 0 0 0... |
rmd17_aspirin | 640 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1374 -0.9354 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 1.1100 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -0.3273 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 0.6185 -2.0894 C 0 0 0 0... |
rmd17_aspirin | 641 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9684 -1.2812 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 1.4350 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -0.4260 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 0.9306 -1.1735 C 0 0 0 0... |
rmd17_aspirin | 642 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2677 -0.8488 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 0.6558 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 -0.5049 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 0.3177 -2.1795 C 0 0 0 0... |
rmd17_aspirin | 643 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2456 -0.4222 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 1.9781 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9871 0.7744 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 1.9989 0.3183 C 0 0 0 0... |
rmd17_aspirin | 644 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1900 -0.2848 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 1.6707 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 0.9608 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 1.9112 -0.6269 C 0 0 0 0... |
rmd17_aspirin | 645 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0905 -1.0913 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 1.1114 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 -0.6372 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 0.5669 -2.0456 C 0 0 0 0... |
rmd17_aspirin | 646 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8167 -1.2478 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.3680 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7780 -0.5859 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 0.8108 -1.2208 C 0 0 0 0... |
rmd17_aspirin | 647 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7303 -1.3815 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 1.3636 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -0.6495 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 0.7345 -0.9014 C 0 0 0 0... |
rmd17_aspirin | 648 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2330 -0.3710 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 0.9174 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 0.4780 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 1.0720 -1.9092 C 0 0 0 0... |
rmd17_aspirin | 649 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1015 -1.1638 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 1.3298 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 -0.5590 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 0.7249 -1.4037 C 0 0 0 0... |
rmd17_aspirin | 650 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0866 0.4305 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 1.1565 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 1.2227 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 1.4098 -1.2772 C 0 0 0 0... |
rmd17_aspirin | 651 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1989 -0.2436 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 1.8070 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 0.9165 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 1.9085 0.8013 C 0 0 0 0... |
rmd17_aspirin | 652 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2275 -0.3858 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 1.9372 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 0.8712 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 2.0254 -0.0149 C 0 0 0 0... |
rmd17_aspirin | 653 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5985 -1.5343 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 1.0891 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 -0.8425 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 0.4610 -2.1510 C 0 0 0 0... |
rmd17_aspirin | 654 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0806 -1.1254 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 1.1345 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -0.6311 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 0.4475 -2.0947 C 0 0 0 0... |
rmd17_aspirin | 655 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9759 -1.0313 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.2150 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -0.4388 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 0.6742 -2.1676 C 0 0 0 0... |
rmd17_aspirin | 656 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5000 -1.5816 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 1.0740 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 -0.7920 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 0.6267 -1.7344 C 0 0 0 0... |
rmd17_aspirin | 657 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1653 -0.2056 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 1.8026 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 0.8915 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 1.9876 -0.4560 C 0 0 0 0... |
rmd17_aspirin | 658 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1588 -1.0065 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 0.8389 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 -0.3142 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 0.5988 -1.8392 C 0 0 0 0... |
rmd17_aspirin | 659 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4006 -0.3393 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 1.9325 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 0.7417 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.9375 -0.7262 C 0 0 0 0... |
rmd17_aspirin | 660 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2789 -0.2376 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 1.5311 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.8760 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 1.7486 -0.7578 C 0 0 0 0... |
rmd17_aspirin | 661 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2369 -0.2773 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 1.8481 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 0.9717 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 2.0548 0.0153 C 0 0 0 0... |
rmd17_aspirin | 662 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0898 -1.1681 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.0726 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 -0.5351 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 0.6091 -2.0743 C 0 0 0 0... |
rmd17_aspirin | 663 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1049 -1.0181 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8510 1.2860 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 -0.3200 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 0.7937 -1.9595 C 0 0 0 0... |
rmd17_aspirin | 664 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1760 -0.3097 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 1.9965 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 0.8654 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 1.9943 -0.2588 C 0 0 0 0... |
rmd17_aspirin | 665 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0545 -0.9833 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 1.0092 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -0.6945 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 0.3814 -2.2914 C 0 0 0 0... |
rmd17_aspirin | 666 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3200 -0.2500 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 1.9927 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 0.9617 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 2.1088 0.2961 C 0 0 0 0... |
rmd17_aspirin | 667 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6863 -1.3158 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 1.0141 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -0.7676 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 0.4857 -2.2499 C 0 0 0 0... |
rmd17_aspirin | 668 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2024 -1.0854 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 1.1471 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -0.4336 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 0.6442 -2.0317 C 0 0 0 0... |
rmd17_aspirin | 669 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0143 -0.9960 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 1.0851 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -0.6622 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 0.3592 -2.2322 C 0 0 0 0... |
rmd17_aspirin | 670 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2969 -0.1276 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 1.2930 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.9414 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 1.5513 -1.3749 C 0 0 0 0... |
rmd17_aspirin | 671 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2146 0.1289 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 1.6423 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 1.2422 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 1.9954 -0.6695 C 0 0 0 0... |
rmd17_aspirin | 672 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8346 -1.3271 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 1.4765 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -0.4223 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 0.8979 -0.7519 C 0 0 0 0... |
rmd17_aspirin | 673 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8596 -1.3010 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 1.4688 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -0.4968 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 0.9485 -0.8808 C 0 0 0 0... |
rmd17_aspirin | 674 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3122 -0.2137 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 1.7681 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 0.9384 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 2.0359 -0.6525 C 0 0 0 0... |
rmd17_aspirin | 675 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1585 -0.7583 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 0.6013 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 -0.4697 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 0.1498 -2.3706 C 0 0 0 0... |
rmd17_aspirin | 676 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2633 -0.3180 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 1.7705 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 0.7549 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 1.9147 -0.6658 C 0 0 0 0... |
rmd17_aspirin | 677 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2385 -0.4610 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 1.8445 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9723 0.7225 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.9629 -0.0777 C 0 0 0 0... |
rmd17_aspirin | 678 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6820 -1.2671 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 0.8908 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -0.8642 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 0.3015 -2.2318 C 0 0 0 0... |
rmd17_aspirin | 679 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3580 -0.3697 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 2.0303 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 0.8978 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 2.0715 0.0392 C 0 0 0 0... |
rmd17_aspirin | 680 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3733 -0.4164 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 1.8282 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 0.8629 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 2.0272 -0.2649 C 0 0 0 0... |
rmd17_aspirin | 681 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3408 -0.4215 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.9321 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 0.9208 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 2.0157 -0.0735 C 0 0 0 0... |
rmd17_aspirin | 682 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2013 -0.3602 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 2.0134 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 0.7870 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 2.0679 0.0491 C 0 0 0 0... |
rmd17_aspirin | 683 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2192 -0.3862 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 1.9799 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 0.8011 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 2.0417 -0.0946 C 0 0 0 0... |
rmd17_aspirin | 684 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8564 -1.2953 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 1.4235 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 -0.3828 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 0.9676 -0.8325 C 0 0 0 0... |
rmd17_aspirin | 685 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0693 -1.0155 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 1.0734 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 -0.4141 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 0.7785 -1.9669 C 0 0 0 0... |
rmd17_aspirin | 686 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2102 -0.3244 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 0.8333 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 0.4919 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 1.1390 -1.8678 C 0 0 0 0... |
rmd17_aspirin | 687 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3575 -0.4633 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 1.9161 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0845 0.7833 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 1.9434 0.0290 C 0 0 0 0... |
rmd17_aspirin | 688 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5030 -1.5456 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 0.9934 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -0.7951 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 0.4328 -2.1601 C 0 0 0 0... |
rmd17_aspirin | 689 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0459 0.2736 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 1.1439 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 1.3027 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 1.5706 -1.0325 C 0 0 0 0... |
rmd17_aspirin | 690 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0728 0.2170 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 1.1266 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 1.3845 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 1.7637 -0.9576 C 0 0 0 0... |
rmd17_aspirin | 691 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1688 -0.3594 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 1.9001 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 0.8298 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 1.9714 0.2075 C 0 0 0 0... |
rmd17_aspirin | 692 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0685 -0.8313 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 1.1424 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -0.4503 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 0.4800 -1.8869 C 0 0 0 0... |
rmd17_aspirin | 693 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0427 -1.1574 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 0.9756 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -0.5422 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 0.4644 -2.3223 C 0 0 0 0... |
rmd17_aspirin | 694 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1543 -0.3082 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 1.9586 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 0.7826 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 2.0166 -0.3138 C 0 0 0 0... |
rmd17_aspirin | 695 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1387 -1.0928 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 0.9504 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -0.6252 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 0.4153 -2.1642 C 0 0 0 0... |
rmd17_aspirin | 696 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1490 0.3480 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 1.3156 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 1.2602 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 1.7248 -1.0663 C 0 0 0 0... |
rmd17_aspirin | 697 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9329 -1.2500 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 1.2356 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -0.5524 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 0.6927 -1.9652 C 0 0 0 0... |
rmd17_aspirin | 698 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2656 -0.3129 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 1.8517 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 0.8734 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 1.9610 0.4985 C 0 0 0 0... |
rmd17_aspirin | 699 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8531 -1.3114 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 1.0628 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -0.7215 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 0.4499 -2.4477 C 0 0 0 0... |
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