mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 500 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3546 -0.3256 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 1.8004 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 0.9231 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 1.9947 -0.0397 C 0 0 0 0... |
rmd17_aspirin | 501 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0718 -1.2125 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 1.0153 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -0.6838 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 0.3664 -1.9804 C 0 0 0 0... |
rmd17_aspirin | 502 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8626 -1.3325 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 1.2932 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -0.6066 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 0.6662 -1.5762 C 0 0 0 0... |
rmd17_aspirin | 503 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8116 -1.1630 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 1.3542 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -0.5885 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 0.7165 -1.6840 C 0 0 0 0... |
rmd17_aspirin | 504 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9839 -1.3491 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 1.3949 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 -0.3893 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 0.8783 -0.9785 C 0 0 0 0... |
rmd17_aspirin | 505 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4227 -0.4646 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 1.8049 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 0.8103 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.9522 0.3363 C 0 0 0 0... |
rmd17_aspirin | 506 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0785 -0.9746 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 1.2771 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.3592 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 0.7360 -1.9149 C 0 0 0 0... |
rmd17_aspirin | 507 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2320 -0.3289 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 1.9367 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 0.6946 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 1.9083 0.4240 C 0 0 0 0... |
rmd17_aspirin | 508 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8532 -1.3216 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 0.8703 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -0.7766 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 0.3818 -2.3558 C 0 0 0 0... |
rmd17_aspirin | 509 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1114 -0.3263 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 1.8921 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 0.9334 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 1.9540 -0.3186 C 0 0 0 0... |
rmd17_aspirin | 510 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0061 -1.0025 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 1.3216 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 -0.3311 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 0.7803 -1.9162 C 0 0 0 0... |
rmd17_aspirin | 511 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2330 -0.4243 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 2.0129 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 0.8017 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 2.0587 0.0844 C 0 0 0 0... |
rmd17_aspirin | 512 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8624 -1.3215 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 1.4501 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 -0.5261 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 0.8783 -1.0686 C 0 0 0 0... |
rmd17_aspirin | 513 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3018 -0.4265 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 1.6961 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 0.8509 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 1.9239 0.1176 C 0 0 0 0... |
rmd17_aspirin | 514 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3291 -0.3732 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 2.0058 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 0.7703 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 2.0049 -0.4497 C 0 0 0 0... |
rmd17_aspirin | 515 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7991 -1.2872 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.2442 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.7775 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 0.5674 -1.9034 C 0 0 0 0... |
rmd17_aspirin | 516 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2282 -0.2459 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 1.8743 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 0.6939 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 1.8041 -0.8606 C 0 0 0 0... |
rmd17_aspirin | 517 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1319 -1.2501 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 1.4291 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -0.3698 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 0.9834 -1.0267 C 0 0 0 0... |
rmd17_aspirin | 518 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2538 -0.1555 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 1.8759 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 0.8212 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 1.8340 0.9349 C 0 0 0 0... |
rmd17_aspirin | 519 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3884 -0.4100 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 1.7661 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 0.8816 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 2.0051 -0.2639 C 0 0 0 0... |
rmd17_aspirin | 520 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9819 -1.2033 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 1.0331 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -0.6101 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.5639 -2.1199 C 0 0 0 0... |
rmd17_aspirin | 521 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3586 -0.3836 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 1.8822 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 0.8465 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9981 1.9976 0.5795 C 0 0 0 0... |
rmd17_aspirin | 522 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3196 -0.2929 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 1.9257 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 0.8706 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.0542 -0.5659 C 0 0 0 0... |
rmd17_aspirin | 523 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9940 -1.1557 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 1.3167 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -0.4505 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 0.8289 -1.4128 C 0 0 0 0... |
rmd17_aspirin | 524 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1245 -0.9586 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 1.1614 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -0.3651 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 0.6535 -2.0864 C 0 0 0 0... |
rmd17_aspirin | 525 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0555 -1.0658 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 1.2445 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7253 -0.5077 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 0.6604 -1.9362 C 0 0 0 0... |
rmd17_aspirin | 526 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1944 -0.9691 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 0.9844 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -0.5300 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0073 0.4956 -2.1811 C 0 0 0 0... |
rmd17_aspirin | 527 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1414 -0.2872 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 1.8729 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.9075 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 1.9585 -0.3571 C 0 0 0 0... |
rmd17_aspirin | 528 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2015 -1.1025 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 0.8348 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -0.6823 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 0.2933 -2.1669 C 0 0 0 0... |
rmd17_aspirin | 529 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9682 -1.1972 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 1.3211 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.6106 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 0.6285 -2.0043 C 0 0 0 0... |
rmd17_aspirin | 530 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2995 -0.2200 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 1.6682 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 0.9978 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 2.0207 -0.5575 C 0 0 0 0... |
rmd17_aspirin | 531 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4178 -0.4324 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 1.9621 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 0.7349 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 1.9604 0.2768 C 0 0 0 0... |
rmd17_aspirin | 532 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9289 -1.1967 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 1.2623 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -0.6215 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 0.6679 -2.0567 C 0 0 0 0... |
rmd17_aspirin | 533 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2678 -0.4864 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.7366 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 0.7295 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 1.8736 0.1162 C 0 0 0 0... |
rmd17_aspirin | 534 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2151 -0.3387 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 1.9970 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 0.8142 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 1.9924 0.3381 C 0 0 0 0... |
rmd17_aspirin | 535 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2170 -0.2969 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 1.7196 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 0.7676 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 1.7700 -0.8120 C 0 0 0 0... |
rmd17_aspirin | 536 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3114 -0.4348 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 1.9857 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 0.8001 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 1.9375 -0.2016 C 0 0 0 0... |
rmd17_aspirin | 537 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2669 -0.5661 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 1.2511 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 0.5124 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 1.4414 -1.7113 C 0 0 0 0... |
rmd17_aspirin | 538 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2599 -0.3641 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 2.1116 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 0.8613 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 2.0943 -0.1821 C 0 0 0 0... |
rmd17_aspirin | 539 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8943 -1.2776 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 1.4683 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 -0.4821 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 0.8058 -0.9170 C 0 0 0 0... |
rmd17_aspirin | 540 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2279 -0.3608 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 1.9672 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 0.8356 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 2.0691 0.0295 C 0 0 0 0... |
rmd17_aspirin | 541 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3042 -0.8302 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 0.4945 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -0.3323 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 0.2541 -2.3100 C 0 0 0 0... |
rmd17_aspirin | 542 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2415 -0.3718 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 1.9496 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 0.8484 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 2.0165 -0.0262 C 0 0 0 0... |
rmd17_aspirin | 543 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0376 -1.0895 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 1.1494 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -0.6801 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 0.4174 -2.3106 C 0 0 0 0... |
rmd17_aspirin | 544 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3046 -0.2661 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 1.6017 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 1.0581 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 1.9280 0.7715 C 0 0 0 0... |
rmd17_aspirin | 545 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2300 -0.2903 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 0.8704 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.4392 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 1.0468 -1.9276 C 0 0 0 0... |
rmd17_aspirin | 546 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6270 -1.5967 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 1.1798 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -0.8815 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 0.4932 -1.9434 C 0 0 0 0... |
rmd17_aspirin | 547 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1824 -0.3287 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 1.8620 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 0.8650 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 1.9077 0.4116 C 0 0 0 0... |
rmd17_aspirin | 548 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6199 -1.5458 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.0249 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 -0.8600 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 0.4067 -2.2337 C 0 0 0 0... |
rmd17_aspirin | 549 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3582 -0.3028 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 1.6205 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 0.9484 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 1.9204 -0.5118 C 0 0 0 0... |
rmd17_aspirin | 550 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7380 -1.3640 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 1.1689 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -0.8035 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 0.4668 -2.2122 C 0 0 0 0... |
rmd17_aspirin | 551 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1367 -1.0568 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 0.9580 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 -0.6257 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 0.3289 -2.0951 C 0 0 0 0... |
rmd17_aspirin | 552 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9753 -1.2050 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 1.4393 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -0.4286 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 0.8289 -1.2790 C 0 0 0 0... |
rmd17_aspirin | 553 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4763 -0.4038 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 1.9544 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 0.8964 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 1.9780 -0.1097 C 0 0 0 0... |
rmd17_aspirin | 554 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1890 0.2096 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 1.3511 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 1.2296 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 1.7203 -1.0774 C 0 0 0 0... |
rmd17_aspirin | 555 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0496 -1.1548 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 1.0507 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4909 -0.5802 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 0.5323 -2.1348 C 0 0 0 0... |
rmd17_aspirin | 556 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2462 -0.2102 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 1.7097 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 0.9212 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 1.9046 0.8026 C 0 0 0 0... |
rmd17_aspirin | 557 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2618 -0.3890 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 1.8866 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 0.9072 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 1.9903 0.2996 C 0 0 0 0... |
rmd17_aspirin | 558 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6738 -1.2929 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 1.5008 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -0.5403 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 0.8114 -1.0132 C 0 0 0 0... |
rmd17_aspirin | 559 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3561 -0.5131 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 1.8646 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 0.8275 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 1.9171 -0.3328 C 0 0 0 0... |
rmd17_aspirin | 560 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9591 -1.1181 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 1.3315 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 -0.3615 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 0.8390 -1.7675 C 0 0 0 0... |
rmd17_aspirin | 561 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8865 -1.3977 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 1.3407 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 -0.4955 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 0.8309 -0.8211 C 0 0 0 0... |
rmd17_aspirin | 562 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2869 -0.4666 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 1.7966 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 0.8978 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 1.9467 -0.0955 C 0 0 0 0... |
rmd17_aspirin | 563 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9564 -1.1419 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 1.1922 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.5245 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 0.6690 -1.9357 C 0 0 0 0... |
rmd17_aspirin | 564 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3269 -0.2773 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 1.8051 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.9493 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 1.9638 0.6684 C 0 0 0 0... |
rmd17_aspirin | 565 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1777 -0.9107 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 0.7253 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 -0.7016 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 0.1357 -2.1662 C 0 0 0 0... |
rmd17_aspirin | 566 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2484 -0.3008 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 1.7445 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.7411 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 1.8124 -0.5831 C 0 0 0 0... |
rmd17_aspirin | 567 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3325 -0.3036 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 2.0292 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 0.9204 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 2.1551 -0.0367 C 0 0 0 0... |
rmd17_aspirin | 568 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2462 -0.0351 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 1.4535 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 1.1005 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 1.8776 -0.9239 C 0 0 0 0... |
rmd17_aspirin | 569 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2615 -0.7681 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 0.9018 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -0.3606 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 0.5407 -2.2110 C 0 0 0 0... |
rmd17_aspirin | 570 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0859 0.2375 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 1.1489 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.2998 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.7311 -0.9507 C 0 0 0 0... |
rmd17_aspirin | 571 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7986 -1.3003 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 1.4583 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -0.6575 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 0.7781 -0.5982 C 0 0 0 0... |
rmd17_aspirin | 572 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1598 -0.2520 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 1.7860 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 0.8451 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 1.8626 -0.5920 C 0 0 0 0... |
rmd17_aspirin | 573 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2081 -0.2986 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 0.8173 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 0.3218 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 0.8845 -2.0893 C 0 0 0 0... |
rmd17_aspirin | 574 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7836 -1.2865 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 1.4618 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 -0.5083 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 0.9292 -1.0790 C 0 0 0 0... |
rmd17_aspirin | 575 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2079 -0.1853 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 1.7536 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 0.9188 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 1.9587 0.5385 C 0 0 0 0... |
rmd17_aspirin | 576 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2707 -0.3965 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.7584 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 0.8726 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 1.9613 0.5163 C 0 0 0 0... |
rmd17_aspirin | 577 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1172 -0.9464 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 0.9954 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.5298 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 0.4218 -2.2414 C 0 0 0 0... |
rmd17_aspirin | 578 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1507 -0.9452 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 0.6005 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 -0.5914 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 0.1134 -2.2246 C 0 0 0 0... |
rmd17_aspirin | 579 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2936 -0.4242 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 1.9099 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 0.8414 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 1.9552 0.2008 C 0 0 0 0... |
rmd17_aspirin | 580 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8144 -1.2559 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 1.4966 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -0.3601 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 1.0141 -0.8453 C 0 0 0 0... |
rmd17_aspirin | 581 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1803 -0.2888 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 2.0541 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 0.8844 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 2.0942 0.0539 C 0 0 0 0... |
rmd17_aspirin | 582 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9895 -1.2454 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 1.2078 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -0.6689 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 0.5190 -2.0103 C 0 0 0 0... |
rmd17_aspirin | 583 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2279 -0.2604 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 1.7562 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 0.7732 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 1.6964 0.9959 C 0 0 0 0... |
rmd17_aspirin | 584 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0157 -1.1930 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 1.5113 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 -0.4946 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 0.9008 -1.0690 C 0 0 0 0... |
rmd17_aspirin | 585 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6419 -1.5869 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 1.0708 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 -0.7074 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 0.5911 -1.9409 C 0 0 0 0... |
rmd17_aspirin | 586 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2279 -0.1976 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 1.4493 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.9280 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 1.6748 -1.2352 C 0 0 0 0... |
rmd17_aspirin | 587 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2895 -0.4187 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 1.8956 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 0.8545 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 2.0689 -0.0490 C 0 0 0 0... |
rmd17_aspirin | 588 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1244 -1.0471 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 1.1022 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -0.5438 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 0.5338 -2.0737 C 0 0 0 0... |
rmd17_aspirin | 589 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2745 -0.4269 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 1.7526 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 0.8705 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 1.8998 -0.3816 C 0 0 0 0... |
rmd17_aspirin | 590 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9107 -1.1195 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 1.4937 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -0.5319 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 0.7300 -1.7039 C 0 0 0 0... |
rmd17_aspirin | 591 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8824 -1.1647 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1064 1.3249 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -0.5575 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 0.7811 -1.8874 C 0 0 0 0... |
rmd17_aspirin | 592 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8746 -1.3060 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 1.3089 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -0.5641 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 0.8098 -0.7349 C 0 0 0 0... |
rmd17_aspirin | 593 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3234 -0.1258 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 1.3873 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 0.9516 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 1.6639 -1.2437 C 0 0 0 0... |
rmd17_aspirin | 594 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3299 -0.3550 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 1.9141 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 0.8258 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 1.9305 -0.8335 C 0 0 0 0... |
rmd17_aspirin | 595 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3396 -0.1986 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 2.0173 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 0.9583 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 2.0762 -0.4882 C 0 0 0 0... |
rmd17_aspirin | 596 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1956 -0.3594 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 1.6522 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 0.7921 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 1.7360 -0.6237 C 0 0 0 0... |
rmd17_aspirin | 597 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2504 -0.7399 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 1.2324 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 -0.2970 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.6151 -1.8577 C 0 0 0 0... |
rmd17_aspirin | 598 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0014 -1.0759 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 1.2567 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -0.5194 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 0.5993 -2.1202 C 0 0 0 0... |
rmd17_aspirin | 599 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5816 -1.4018 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 1.1207 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 -0.7563 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 0.5912 -2.0568 C 0 0 0 0... |
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