mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 700 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2773 -0.2264 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 1.7816 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 0.9418 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 1.8907 0.6444 C 0 0 0 0... |
rmd17_aspirin | 701 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9431 -1.1194 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 1.2042 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -0.5690 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 0.6456 -1.7644 C 0 0 0 0... |
rmd17_aspirin | 702 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2251 -0.2678 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 1.8268 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 0.9002 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 2.0344 0.7442 C 0 0 0 0... |
rmd17_aspirin | 703 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2678 -0.9283 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 1.1168 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -0.3813 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 0.5501 -2.0544 C 0 0 0 0... |
rmd17_aspirin | 704 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9748 -1.1008 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 1.0691 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 -0.6960 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8488 0.4642 -2.2888 C 0 0 0 0... |
rmd17_aspirin | 705 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9343 -1.0136 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 1.1001 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.6130 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 0.5105 -1.9618 C 0 0 0 0... |
rmd17_aspirin | 706 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0491 -0.9700 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 1.1165 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -0.4618 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 0.6086 -2.0638 C 0 0 0 0... |
rmd17_aspirin | 707 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2911 -0.3485 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 2.0585 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 0.8699 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 2.0961 -0.0331 C 0 0 0 0... |
rmd17_aspirin | 708 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6006 -1.4010 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 1.1653 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -0.7922 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.3984 -2.2221 C 0 0 0 0... |
rmd17_aspirin | 709 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3418 -0.4253 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 1.9607 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 0.8358 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 2.0160 0.1202 C 0 0 0 0... |
rmd17_aspirin | 710 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0697 -1.0048 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 1.1858 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -0.2968 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 0.6082 -2.0618 C 0 0 0 0... |
rmd17_aspirin | 711 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1125 -1.1135 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.2230 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -0.5847 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 0.5344 -2.2221 C 0 0 0 0... |
rmd17_aspirin | 712 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3305 -0.2764 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 2.0124 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 0.9028 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 2.1305 -0.0508 C 0 0 0 0... |
rmd17_aspirin | 713 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1879 -0.4401 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.8788 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 0.7109 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 1.9498 0.2786 C 0 0 0 0... |
rmd17_aspirin | 714 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4562 -1.5927 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 1.1509 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -0.9199 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.4535 -1.9400 C 0 0 0 0... |
rmd17_aspirin | 715 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1431 -1.0225 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 0.7730 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -0.6879 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 0.2299 -2.3699 C 0 0 0 0... |
rmd17_aspirin | 716 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9084 -1.1371 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 0.9742 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -0.5955 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 0.4637 -2.0076 C 0 0 0 0... |
rmd17_aspirin | 717 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7989 -1.1754 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9638 1.1907 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -0.7089 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 0.5224 -2.1852 C 0 0 0 0... |
rmd17_aspirin | 718 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2249 -0.8812 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 0.8676 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -0.4316 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 0.5277 -2.2143 C 0 0 0 0... |
rmd17_aspirin | 719 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1715 -0.6543 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 0.1334 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -0.1803 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 0.1741 -2.4318 C 0 0 0 0... |
rmd17_aspirin | 720 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3138 -0.3750 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 1.8189 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 0.9398 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 2.0217 0.0631 C 0 0 0 0... |
rmd17_aspirin | 721 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3365 -0.3480 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 1.6273 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 0.9503 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 1.8650 0.7884 C 0 0 0 0... |
rmd17_aspirin | 722 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0397 -1.0295 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 1.1298 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -0.6246 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 0.4666 -2.1788 C 0 0 0 0... |
rmd17_aspirin | 723 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0881 -1.1410 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 1.0306 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 -0.6064 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 0.3918 -2.1567 C 0 0 0 0... |
rmd17_aspirin | 724 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8805 -1.1172 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 1.2449 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -0.6118 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 0.6980 -1.9616 C 0 0 0 0... |
rmd17_aspirin | 725 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9977 -1.2326 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 1.1364 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -0.6953 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 0.6375 -2.0321 C 0 0 0 0... |
rmd17_aspirin | 726 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2171 -0.3682 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 0.4047 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 0.1273 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 0.5711 -2.0651 C 0 0 0 0... |
rmd17_aspirin | 727 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0050 -1.3197 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 1.0093 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.5885 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.4624 -2.1236 C 0 0 0 0... |
rmd17_aspirin | 728 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1978 -0.8961 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 0.8028 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -0.5982 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 0.2838 -2.0801 C 0 0 0 0... |
rmd17_aspirin | 729 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0384 -1.2273 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 1.1940 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 -0.4931 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 0.7232 -1.4462 C 0 0 0 0... |
rmd17_aspirin | 730 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8914 -1.2469 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 1.4021 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 -0.5180 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 0.8930 -0.9159 C 0 0 0 0... |
rmd17_aspirin | 731 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3760 0.0957 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 1.3741 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 1.1162 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 1.7595 -0.9945 C 0 0 0 0... |
rmd17_aspirin | 732 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0117 -1.2747 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 1.3169 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 -0.4851 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 0.8786 -0.9098 C 0 0 0 0... |
rmd17_aspirin | 733 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3356 -0.4025 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 2.0804 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.8287 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 1.9990 -0.5446 C 0 0 0 0... |
rmd17_aspirin | 734 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3863 -0.3395 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 1.7219 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.8432 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 1.8239 0.7535 C 0 0 0 0... |
rmd17_aspirin | 735 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0450 -1.1898 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 1.2479 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -0.4088 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 0.7992 -1.2887 C 0 0 0 0... |
rmd17_aspirin | 736 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1959 -0.4557 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 1.9422 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 0.7829 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 1.9705 0.0424 C 0 0 0 0... |
rmd17_aspirin | 737 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3425 -0.4341 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 1.7457 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 0.8176 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 1.9384 0.1940 C 0 0 0 0... |
rmd17_aspirin | 738 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2145 -0.6795 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 0.9246 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 -0.1830 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 0.6490 -2.1360 C 0 0 0 0... |
rmd17_aspirin | 739 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8186 -1.2937 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 1.4618 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -0.4292 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 0.9063 -0.9650 C 0 0 0 0... |
rmd17_aspirin | 740 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1596 -1.0589 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 0.9585 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 -0.4488 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 0.4897 -2.2050 C 0 0 0 0... |
rmd17_aspirin | 741 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2880 -0.3221 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 1.6626 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 0.9376 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 2.0037 0.5826 C 0 0 0 0... |
rmd17_aspirin | 742 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3298 -0.3418 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 1.9509 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 0.8917 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 2.0333 0.1282 C 0 0 0 0... |
rmd17_aspirin | 743 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8695 -1.1951 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 1.4644 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 -0.5329 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 0.8531 -1.2673 C 0 0 0 0... |
rmd17_aspirin | 744 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6612 -1.6519 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 1.1043 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -0.8313 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.5678 -2.0725 C 0 0 0 0... |
rmd17_aspirin | 745 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9920 0.3632 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 1.1547 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.4311 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 1.8542 -0.9019 C 0 0 0 0... |
rmd17_aspirin | 746 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2196 -0.8319 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 0.7332 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -0.3405 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.4164 -2.0953 C 0 0 0 0... |
rmd17_aspirin | 747 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2939 -0.4458 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 1.8268 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 0.8702 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 1.9046 -0.1050 C 0 0 0 0... |
rmd17_aspirin | 748 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0148 -1.2275 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 1.1084 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -0.5110 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9995 0.5519 -2.0082 C 0 0 0 0... |
rmd17_aspirin | 749 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1689 -1.0350 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 0.9108 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 -0.4566 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 0.4484 -2.1153 C 0 0 0 0... |
rmd17_aspirin | 750 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3653 -0.3378 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 1.7750 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 0.8536 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2920 1.9328 -0.7054 C 0 0 0 0... |
rmd17_aspirin | 751 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2388 -1.1136 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 1.0363 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0068 -0.3499 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 0.6559 -1.5586 C 0 0 0 0... |
rmd17_aspirin | 752 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1700 -0.9540 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 0.9787 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -0.5092 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 0.4020 -2.3085 C 0 0 0 0... |
rmd17_aspirin | 753 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9117 -1.3474 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 1.3777 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -0.5337 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 0.8401 -0.6886 C 0 0 0 0... |
rmd17_aspirin | 754 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2317 -1.0475 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 0.8231 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 -0.4205 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 0.4493 -2.0473 C 0 0 0 0... |
rmd17_aspirin | 755 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3638 0.0334 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 1.4695 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 1.1427 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 1.9144 -0.9568 C 0 0 0 0... |
rmd17_aspirin | 756 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9803 -1.2233 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 1.5452 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -0.5906 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 0.8372 -1.2405 C 0 0 0 0... |
rmd17_aspirin | 757 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0177 -1.1557 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 1.1424 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 -0.6934 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 0.4911 -2.2402 C 0 0 0 0... |
rmd17_aspirin | 758 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2942 -0.4963 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 1.9374 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.7888 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 1.9077 -0.0089 C 0 0 0 0... |
rmd17_aspirin | 759 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2238 -0.2850 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 1.9632 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 0.9627 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 1.9824 -0.0513 C 0 0 0 0... |
rmd17_aspirin | 760 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2530 -0.4057 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 1.9492 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 0.7324 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3407 1.9159 0.2786 C 0 0 0 0... |
rmd17_aspirin | 761 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2387 -0.3727 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 2.0697 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 0.7600 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 1.9702 -0.3529 C 0 0 0 0... |
rmd17_aspirin | 762 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2665 -0.4133 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 1.9012 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 0.8869 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 2.0622 -0.2206 C 0 0 0 0... |
rmd17_aspirin | 763 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9807 0.4597 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 1.2964 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 1.7683 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 1.9335 -0.6977 C 0 0 0 0... |
rmd17_aspirin | 764 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1661 -0.3714 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 1.8146 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 1.0348 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 2.0501 0.3072 C 0 0 0 0... |
rmd17_aspirin | 765 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2220 -0.3459 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 1.9827 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 0.8821 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 2.0080 0.1969 C 0 0 0 0... |
rmd17_aspirin | 766 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3183 -0.4299 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 1.9222 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 0.8087 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 1.9972 -0.0620 C 0 0 0 0... |
rmd17_aspirin | 767 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3712 -0.3053 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 1.7928 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 0.9490 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 2.0202 0.4567 C 0 0 0 0... |
rmd17_aspirin | 768 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3627 -0.3313 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 1.8110 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 0.9333 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 1.9867 0.3455 C 0 0 0 0... |
rmd17_aspirin | 769 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2164 -0.3949 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 2.0534 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 0.8338 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 1.9805 -0.0054 C 0 0 0 0... |
rmd17_aspirin | 770 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8652 -1.1425 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 1.2293 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 -0.5194 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 0.6613 -2.1198 C 0 0 0 0... |
rmd17_aspirin | 771 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2929 -0.4406 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 1.8300 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 0.8655 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 1.9088 -0.1090 C 0 0 0 0... |
rmd17_aspirin | 772 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3185 0.0640 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.4450 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 0.9775 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 1.7456 -0.9666 C 0 0 0 0... |
rmd17_aspirin | 773 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2243 -0.1715 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 1.7435 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 1.0635 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 1.9944 0.7155 C 0 0 0 0... |
rmd17_aspirin | 774 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0919 -1.0358 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 1.2144 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.5397 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 0.5652 -2.1216 C 0 0 0 0... |
rmd17_aspirin | 775 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3175 -0.7873 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 0.9129 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -0.0283 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 0.8900 -1.6744 C 0 0 0 0... |
rmd17_aspirin | 776 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1546 -0.9001 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 0.5764 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.5767 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 0.1186 -2.3186 C 0 0 0 0... |
rmd17_aspirin | 777 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6550 -1.2732 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 0.9574 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -0.8965 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 0.2870 -2.3295 C 0 0 0 0... |
rmd17_aspirin | 778 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7310 -1.2346 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 1.0573 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.6504 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 0.5735 -2.0231 C 0 0 0 0... |
rmd17_aspirin | 779 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2550 -0.7032 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 0.7060 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 -0.1767 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 0.3524 -2.1868 C 0 0 0 0... |
rmd17_aspirin | 780 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3665 -0.3211 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 1.7332 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 0.9109 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 1.9638 0.6310 C 0 0 0 0... |
rmd17_aspirin | 781 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0050 -1.0081 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 1.1658 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -0.4108 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 0.5785 -2.1770 C 0 0 0 0... |
rmd17_aspirin | 782 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3151 -0.3629 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 2.0221 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 0.8758 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 2.0225 -0.4072 C 0 0 0 0... |
rmd17_aspirin | 783 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1414 -0.7632 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 1.3436 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 -0.1658 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 0.9361 -1.8142 C 0 0 0 0... |
rmd17_aspirin | 784 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2665 -0.4247 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 1.8900 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 0.8318 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 1.9584 0.3277 C 0 0 0 0... |
rmd17_aspirin | 785 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3749 -0.3465 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.8596 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 0.8215 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 1.9801 0.2469 C 0 0 0 0... |
rmd17_aspirin | 786 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1948 -0.4301 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 1.8347 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 0.8047 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 1.9330 0.3368 C 0 0 0 0... |
rmd17_aspirin | 787 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1064 -0.2404 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 1.6135 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 0.9103 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 1.8381 -0.6267 C 0 0 0 0... |
rmd17_aspirin | 788 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0865 -0.3296 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 0.4241 -2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 0.2686 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 0.5432 -2.0694 C 0 0 0 0... |
rmd17_aspirin | 789 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3583 -0.3249 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 1.5903 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 0.8738 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 1.8870 -0.5711 C 0 0 0 0... |
rmd17_aspirin | 790 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1471 -0.2396 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 0.8952 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6898 0.5951 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 1.1115 -1.9374 C 0 0 0 0... |
rmd17_aspirin | 791 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1825 -1.0152 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 0.7798 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.6241 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 0.1766 -2.2953 C 0 0 0 0... |
rmd17_aspirin | 792 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9060 -1.1961 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 1.0121 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -0.6932 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 0.4014 -2.1578 C 0 0 0 0... |
rmd17_aspirin | 793 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8917 -1.0731 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 1.2980 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -0.5632 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 0.5925 -2.1269 C 0 0 0 0... |
rmd17_aspirin | 794 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4964 -1.3940 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 1.0289 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -1.1878 -1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 0.1106 -2.4818 C 0 0 0 0... |
rmd17_aspirin | 795 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9964 -1.2733 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 1.2406 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 -0.4686 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 0.8881 -0.8086 C 0 0 0 0... |
rmd17_aspirin | 796 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0369 -1.0534 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 0.9901 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -0.4054 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 0.4447 -2.1034 C 0 0 0 0... |
rmd17_aspirin | 797 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4000 -0.2666 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 1.9575 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 0.9733 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 2.1336 0.0037 C 0 0 0 0... |
rmd17_aspirin | 798 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2631 -0.3721 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 1.9950 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 0.7929 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3398 1.9640 -0.3805 C 0 0 0 0... |
rmd17_aspirin | 799 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9225 -1.1688 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 1.2729 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -0.5172 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 0.7575 -1.9414 C 0 0 0 0... |
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