mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 900 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9630 -1.2180 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 1.0391 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 -0.6637 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 0.4451 -2.1733 C 0 0 0 0... |
rmd17_aspirin | 901 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9530 -1.0853 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 1.3073 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -0.3948 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 0.8194 -1.9160 C 0 0 0 0... |
rmd17_aspirin | 902 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2521 -0.3256 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 1.9168 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 0.9630 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 2.0868 -0.1843 C 0 0 0 0... |
rmd17_aspirin | 903 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8929 -1.0905 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 1.3452 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 -0.5361 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 0.8298 -1.7769 C 0 0 0 0... |
rmd17_aspirin | 904 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5978 -1.6331 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 1.1637 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 -0.8584 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 0.4247 -2.2799 C 0 0 0 0... |
rmd17_aspirin | 905 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3574 -0.4093 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 1.8002 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 0.8778 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 2.0335 -0.1940 C 0 0 0 0... |
rmd17_aspirin | 906 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1697 -0.3362 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.9612 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 0.8766 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 2.0651 0.2758 C 0 0 0 0... |
rmd17_aspirin | 907 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0062 -1.1046 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 1.3587 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 -0.4421 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2454 0.6943 -1.9174 C 0 0 0 0... |
rmd17_aspirin | 908 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9098 -1.1610 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 1.0361 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -0.5174 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 0.5751 -2.0980 C 0 0 0 0... |
rmd17_aspirin | 909 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8848 -1.3365 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 1.0721 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 -0.6392 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 0.5342 -1.7508 C 0 0 0 0... |
rmd17_aspirin | 910 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2309 -0.3603 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.8922 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 0.9530 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 2.1024 0.0982 C 0 0 0 0... |
rmd17_aspirin | 911 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0537 -0.9349 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 1.3290 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -0.2422 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 0.9204 -1.7516 C 0 0 0 0... |
rmd17_aspirin | 912 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0079 -1.1192 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 1.2753 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -0.5281 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 0.7105 -2.0840 C 0 0 0 0... |
rmd17_aspirin | 913 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9792 -1.2940 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.4967 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -0.4473 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 0.9342 -0.9366 C 0 0 0 0... |
rmd17_aspirin | 914 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9859 -1.2869 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 1.1198 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.7152 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9981 0.4322 -2.1487 C 0 0 0 0... |
rmd17_aspirin | 915 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0738 -1.0208 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 1.2430 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.4621 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 0.6967 -1.8377 C 0 0 0 0... |
rmd17_aspirin | 916 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0833 -0.9115 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 1.3561 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.3733 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 0.8609 -1.8279 C 0 0 0 0... |
rmd17_aspirin | 917 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3684 -0.3351 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 1.8528 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 0.8538 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 1.9469 -0.0679 C 0 0 0 0... |
rmd17_aspirin | 918 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2182 -0.2710 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 1.7151 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 1.0246 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 2.0237 0.3704 C 0 0 0 0... |
rmd17_aspirin | 919 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3484 -0.4816 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 1.7891 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 0.8191 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 1.9892 -0.0240 C 0 0 0 0... |
rmd17_aspirin | 920 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2616 -0.4006 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 1.9287 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 0.8770 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 2.0840 0.2634 C 0 0 0 0... |
rmd17_aspirin | 921 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0486 -1.2469 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 1.3557 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -0.4703 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 0.7925 -1.1131 C 0 0 0 0... |
rmd17_aspirin | 922 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3596 -0.3082 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 1.8450 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 0.7467 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 1.7861 -0.8255 C 0 0 0 0... |
rmd17_aspirin | 923 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2674 -0.4421 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 1.9306 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 0.8460 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 2.0142 0.0372 C 0 0 0 0... |
rmd17_aspirin | 924 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2186 -0.2122 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 1.8081 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 0.9374 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 2.0299 0.5418 C 0 0 0 0... |
rmd17_aspirin | 925 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1890 -0.3927 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 0.4038 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 0.2383 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 0.6704 -2.0443 C 0 0 0 0... |
rmd17_aspirin | 926 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1313 -0.9551 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 1.2206 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -0.4967 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 0.5979 -2.0961 C 0 0 0 0... |
rmd17_aspirin | 927 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7902 -1.1735 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 0.9219 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 -0.5659 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.4604 -2.3156 C 0 0 0 0... |
rmd17_aspirin | 928 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1581 -0.6187 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 1.0416 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 0.0524 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 1.0125 -1.7838 C 0 0 0 0... |
rmd17_aspirin | 929 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3197 -0.3061 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 1.7850 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 0.8992 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 1.9573 0.5033 C 0 0 0 0... |
rmd17_aspirin | 930 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0069 -1.1273 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 1.0249 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 -0.6284 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 0.5007 -2.1411 C 0 0 0 0... |
rmd17_aspirin | 931 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2304 -0.6859 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 1.4500 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 0.1978 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 1.2426 -1.7200 C 0 0 0 0... |
rmd17_aspirin | 932 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2799 -0.3299 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 1.8070 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 0.7035 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 1.7268 -0.8373 C 0 0 0 0... |
rmd17_aspirin | 933 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2851 -0.2782 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 1.6236 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 0.7598 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 1.6396 -0.8216 C 0 0 0 0... |
rmd17_aspirin | 934 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2904 -0.3879 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 1.8758 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 0.8295 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 1.9718 0.5084 C 0 0 0 0... |
rmd17_aspirin | 935 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3457 -0.4241 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 1.8706 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 0.8358 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 1.9572 0.1398 C 0 0 0 0... |
rmd17_aspirin | 936 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5750 -1.5104 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 1.0915 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -0.8184 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 0.4602 -1.9520 C 0 0 0 0... |
rmd17_aspirin | 937 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9491 -1.1398 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 1.2502 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 -0.3933 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 0.8337 -1.6335 C 0 0 0 0... |
rmd17_aspirin | 938 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1916 -0.9155 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 1.0210 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -0.4775 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 0.4489 -2.2375 C 0 0 0 0... |
rmd17_aspirin | 939 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9559 -1.0779 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 1.1384 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 -0.6611 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 0.4148 -2.1864 C 0 0 0 0... |
rmd17_aspirin | 940 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3989 -0.4128 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 1.8102 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 0.8651 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 1.9786 0.3402 C 0 0 0 0... |
rmd17_aspirin | 941 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9844 0.2781 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 1.2238 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 1.4432 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 1.8486 -0.9941 C 0 0 0 0... |
rmd17_aspirin | 942 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3413 -0.2677 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 1.8063 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 0.9304 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 1.9805 0.6606 C 0 0 0 0... |
rmd17_aspirin | 943 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9922 -1.2676 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 1.1730 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 -0.4062 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 0.7343 -1.3962 C 0 0 0 0... |
rmd17_aspirin | 944 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9730 -1.2156 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 1.4494 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -0.5136 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 0.8464 -1.4579 C 0 0 0 0... |
rmd17_aspirin | 945 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0434 -1.1299 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 0.9361 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -0.6266 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 0.4648 -2.1658 C 0 0 0 0... |
rmd17_aspirin | 946 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2758 -0.3882 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 1.9967 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 0.7626 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 1.9177 0.5353 C 0 0 0 0... |
rmd17_aspirin | 947 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1443 -1.1048 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 0.9909 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -0.4037 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 0.7843 -1.7658 C 0 0 0 0... |
rmd17_aspirin | 948 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2390 -0.2300 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 2.1405 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 0.9901 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 2.1855 -0.0553 C 0 0 0 0... |
rmd17_aspirin | 949 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2024 -0.4578 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 2.0278 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 0.8164 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 2.0921 0.3932 C 0 0 0 0... |
rmd17_aspirin | 950 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0432 -1.1486 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 1.1169 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -0.4371 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 0.6407 -2.0889 C 0 0 0 0... |
rmd17_aspirin | 951 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1979 -0.3961 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.9466 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.8558 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.9892 0.2408 C 0 0 0 0... |
rmd17_aspirin | 952 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5418 -1.5851 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 1.1537 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 -1.0131 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 0.4052 -1.9772 C 0 0 0 0... |
rmd17_aspirin | 953 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2563 -0.4299 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.7842 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 0.8962 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 2.0100 0.0390 C 0 0 0 0... |
rmd17_aspirin | 954 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0335 -1.1689 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 1.2672 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -0.4565 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 0.7392 -1.9385 C 0 0 0 0... |
rmd17_aspirin | 955 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3068 -0.4276 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 2.0502 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 0.7650 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 2.0737 0.0892 C 0 0 0 0... |
rmd17_aspirin | 956 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2575 -0.3593 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 2.0339 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 0.8237 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 2.0288 -0.1498 C 0 0 0 0... |
rmd17_aspirin | 957 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9387 -1.2253 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 1.5256 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -0.4556 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.8285 -1.2528 C 0 0 0 0... |
rmd17_aspirin | 958 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3062 -0.3082 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 1.7479 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 0.9721 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 1.9204 0.6810 C 0 0 0 0... |
rmd17_aspirin | 959 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2943 -0.3290 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 1.7671 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 0.9076 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 1.8981 0.6129 C 0 0 0 0... |
rmd17_aspirin | 960 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2779 -0.2944 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 1.7522 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 0.9588 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 1.9953 0.5878 C 0 0 0 0... |
rmd17_aspirin | 961 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1858 -0.2632 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 2.1161 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.9038 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 2.1001 -0.3720 C 0 0 0 0... |
rmd17_aspirin | 962 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3285 -0.3072 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 1.7509 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 0.9927 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 2.0570 -0.2967 C 0 0 0 0... |
rmd17_aspirin | 963 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8905 -1.1898 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 1.2958 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 -0.7132 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 0.5439 -1.9521 C 0 0 0 0... |
rmd17_aspirin | 964 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2355 -0.3901 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1040 1.9859 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 0.6427 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 1.9629 0.3745 C 0 0 0 0... |
rmd17_aspirin | 965 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2096 -1.0944 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 0.7568 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -0.6752 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 0.1860 -2.3057 C 0 0 0 0... |
rmd17_aspirin | 966 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2775 -0.4472 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 1.8957 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 0.8496 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 1.9649 -0.2910 C 0 0 0 0... |
rmd17_aspirin | 967 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1715 -0.9222 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 1.0046 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 -0.5199 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 0.3570 -2.2748 C 0 0 0 0... |
rmd17_aspirin | 968 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1503 -1.0902 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 1.1449 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -0.5013 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 0.5891 -1.8950 C 0 0 0 0... |
rmd17_aspirin | 969 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1235 -1.0007 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 1.0381 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -0.4285 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 0.6409 -2.1527 C 0 0 0 0... |
rmd17_aspirin | 970 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1636 -0.9907 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 0.9408 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -0.5844 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 0.4529 -2.2946 C 0 0 0 0... |
rmd17_aspirin | 971 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4091 -0.4349 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 1.9139 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 0.8449 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 2.0580 -0.0543 C 0 0 0 0... |
rmd17_aspirin | 972 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0347 -1.2026 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 0.9335 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 -0.7772 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 0.3056 -2.2748 C 0 0 0 0... |
rmd17_aspirin | 973 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1234 -1.2041 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 0.8891 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 -0.6775 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 0.4028 -2.1420 C 0 0 0 0... |
rmd17_aspirin | 974 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1917 -1.0240 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 1.0087 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 -0.5732 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 0.4226 -2.1199 C 0 0 0 0... |
rmd17_aspirin | 975 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0502 -0.9213 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 1.2528 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -0.5289 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 0.5588 -2.1083 C 0 0 0 0... |
rmd17_aspirin | 976 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5846 -1.4546 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 1.0814 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 -0.8532 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 0.3594 -2.4605 C 0 0 0 0... |
rmd17_aspirin | 977 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7573 -1.3987 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 1.4872 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 -0.5404 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 0.8710 -0.8777 C 0 0 0 0... |
rmd17_aspirin | 978 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9198 -1.1151 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 1.3357 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 -0.3543 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.7017 -1.9499 C 0 0 0 0... |
rmd17_aspirin | 979 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1112 -0.7973 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 1.2307 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 -0.2903 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 0.7458 -1.8662 C 0 0 0 0... |
rmd17_aspirin | 980 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0866 -1.2618 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 1.1603 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -0.4593 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 0.8019 -1.4214 C 0 0 0 0... |
rmd17_aspirin | 981 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2340 -0.2878 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.7462 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 0.9804 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 1.9524 -0.4826 C 0 0 0 0... |
rmd17_aspirin | 982 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0191 -1.0637 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 1.4495 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -0.4228 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 0.7940 -1.9439 C 0 0 0 0... |
rmd17_aspirin | 983 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2469 -0.0657 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 1.5268 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 1.0229 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 1.8512 -0.9345 C 0 0 0 0... |
rmd17_aspirin | 984 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0304 -1.1410 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 1.3399 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -0.6260 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 0.6762 -2.0367 C 0 0 0 0... |
rmd17_aspirin | 985 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2170 -0.7846 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 0.9159 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 -0.3305 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 0.5323 -2.0602 C 0 0 0 0... |
rmd17_aspirin | 986 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3773 -0.2045 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 1.3423 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 0.8076 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 1.5410 -1.3388 C 0 0 0 0... |
rmd17_aspirin | 987 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2280 -0.2782 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 0.8124 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 0.3400 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 0.8867 -2.0703 C 0 0 0 0... |
rmd17_aspirin | 988 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0032 -1.0003 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 1.1445 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -0.5483 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 0.5423 -2.1980 C 0 0 0 0... |
rmd17_aspirin | 989 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2772 -0.3337 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 1.9470 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 0.9392 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 2.1029 -0.1646 C 0 0 0 0... |
rmd17_aspirin | 990 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1602 -0.5019 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 1.9337 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 0.6658 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 1.8715 -0.4949 C 0 0 0 0... |
rmd17_aspirin | 991 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2944 -0.4308 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 1.8849 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 0.8613 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 1.9728 0.3239 C 0 0 0 0... |
rmd17_aspirin | 992 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8169 -1.2317 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 1.2459 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.6297 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 0.6705 -2.0292 C 0 0 0 0... |
rmd17_aspirin | 993 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3645 -0.5055 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 2.0227 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 0.7813 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 1.9136 0.2247 C 0 0 0 0... |
rmd17_aspirin | 994 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0967 -1.0515 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.1940 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -0.5654 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 0.5512 -2.0746 C 0 0 0 0... |
rmd17_aspirin | 995 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2717 -0.1419 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 1.5371 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.9119 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 1.7082 -0.8777 C 0 0 0 0... |
rmd17_aspirin | 996 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1618 -0.3007 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 1.8769 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 0.8460 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 1.9989 -0.3355 C 0 0 0 0... |
rmd17_aspirin | 997 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2484 -0.9157 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 0.9932 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -0.4995 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.3836 -2.1142 C 0 0 0 0... |
rmd17_aspirin | 998 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2188 -0.9584 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 1.0754 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -0.4174 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 0.6980 -2.1653 C 0 0 0 0... |
rmd17_aspirin | 999 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1567 -1.0580 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 0.9989 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -0.4363 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 0.6108 -1.9162 C 0 0 0 0... |
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