mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 1,000 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1344 -0.9560 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 1.1777 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 -0.3094 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 0.6996 -2.0575 C 0 0 0 0... |
rmd17_aspirin | 1,001 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3522 -0.3080 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 2.0575 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 0.9401 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 2.1532 0.0424 C 0 0 0 0... |
rmd17_aspirin | 1,002 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2553 -0.3626 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 2.1517 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 0.8269 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 2.0206 -0.2000 C 0 0 0 0... |
rmd17_aspirin | 1,003 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3515 -0.4155 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 1.9532 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 0.8085 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 1.9947 0.0539 C 0 0 0 0... |
rmd17_aspirin | 1,004 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0838 -1.3168 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 1.2823 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -0.5794 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 0.6489 -1.5458 C 0 0 0 0... |
rmd17_aspirin | 1,005 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2216 -0.3928 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 2.1125 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 0.8150 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 2.0282 -0.2327 C 0 0 0 0... |
rmd17_aspirin | 1,006 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4133 -0.4225 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.8945 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.8663 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 2.0284 -0.0472 C 0 0 0 0... |
rmd17_aspirin | 1,007 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1049 -0.8725 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 0.9897 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 -0.3497 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 0.6203 -1.9456 C 0 0 0 0... |
rmd17_aspirin | 1,008 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2598 -0.3717 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 1.8621 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 0.9043 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.0167 0.0237 C 0 0 0 0... |
rmd17_aspirin | 1,009 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2961 -0.4992 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 0.8349 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 0.1658 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 0.9021 -1.9811 C 0 0 0 0... |
rmd17_aspirin | 1,010 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3871 -0.3445 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 1.9472 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 0.8929 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 2.0878 0.1700 C 0 0 0 0... |
rmd17_aspirin | 1,011 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3000 -0.3422 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 2.0133 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 0.9662 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.1398 0.0554 C 0 0 0 0... |
rmd17_aspirin | 1,012 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1742 -0.4022 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 0.4425 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 0.1248 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 0.4879 -2.1054 C 0 0 0 0... |
rmd17_aspirin | 1,013 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0559 -1.1793 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 1.0677 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -0.7051 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 0.4423 -2.3063 C 0 0 0 0... |
rmd17_aspirin | 1,014 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0489 -1.2294 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 0.9760 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -0.3248 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 0.7328 -1.8924 C 0 0 0 0... |
rmd17_aspirin | 1,015 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7062 -1.4587 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 1.3582 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -0.6401 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 0.7332 -1.3056 C 0 0 0 0... |
rmd17_aspirin | 1,016 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2229 -0.2406 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 2.0695 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 0.8815 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 2.0517 -0.4448 C 0 0 0 0... |
rmd17_aspirin | 1,017 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2626 -0.3177 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 1.9442 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 0.9245 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 2.1126 0.0277 C 0 0 0 0... |
rmd17_aspirin | 1,018 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2475 -0.2700 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 1.6936 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 0.9136 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 1.8895 -0.4881 C 0 0 0 0... |
rmd17_aspirin | 1,019 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0777 -1.0257 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 0.7974 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -0.4641 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 0.3582 -2.2955 C 0 0 0 0... |
rmd17_aspirin | 1,020 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2790 -0.3671 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 1.9925 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 0.7793 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 1.9737 0.1223 C 0 0 0 0... |
rmd17_aspirin | 1,021 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3098 -0.2749 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 2.0249 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 0.9282 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 2.0744 -0.4653 C 0 0 0 0... |
rmd17_aspirin | 1,022 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9258 -1.3461 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 1.4302 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -0.4884 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 0.8563 -0.8344 C 0 0 0 0... |
rmd17_aspirin | 1,023 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3257 -0.6573 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 0.7548 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 0.0335 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 0.7159 -1.9478 C 0 0 0 0... |
rmd17_aspirin | 1,024 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2489 -0.2718 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 1.9559 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 0.8370 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 1.9209 0.5688 C 0 0 0 0... |
rmd17_aspirin | 1,025 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1507 -0.2446 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 1.7976 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 0.8785 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 1.9949 -0.4310 C 0 0 0 0... |
rmd17_aspirin | 1,026 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4011 -0.3883 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 1.7911 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 0.9025 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 2.0287 0.3874 C 0 0 0 0... |
rmd17_aspirin | 1,027 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3790 -0.1380 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 1.4266 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 1.0903 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 1.8748 -0.9267 C 0 0 0 0... |
rmd17_aspirin | 1,028 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1696 -1.0654 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 0.8982 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 -0.4913 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 0.4826 -2.2185 C 0 0 0 0... |
rmd17_aspirin | 1,029 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9711 -1.1519 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 0.9795 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 -0.6622 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 0.4105 -2.2182 C 0 0 0 0... |
rmd17_aspirin | 1,030 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0095 -1.0709 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 1.3254 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -0.3423 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 0.6981 -1.7146 C 0 0 0 0... |
rmd17_aspirin | 1,031 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2037 -0.6490 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 1.2884 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 0.2890 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 1.2604 -1.7357 C 0 0 0 0... |
rmd17_aspirin | 1,032 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2137 -0.4462 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 1.7531 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 0.8441 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 1.9648 -0.0106 C 0 0 0 0... |
rmd17_aspirin | 1,033 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8673 -1.3928 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 1.5012 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -0.5146 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 0.8809 -0.9495 C 0 0 0 0... |
rmd17_aspirin | 1,034 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9388 -1.2125 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 1.2210 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -0.6986 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 0.4797 -2.1471 C 0 0 0 0... |
rmd17_aspirin | 1,035 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3221 -0.3459 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 2.0056 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 0.8560 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 2.0242 -0.4064 C 0 0 0 0... |
rmd17_aspirin | 1,036 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2129 -0.2930 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 1.9672 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 0.9450 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 2.0589 -0.0075 C 0 0 0 0... |
rmd17_aspirin | 1,037 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6230 -1.5607 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 1.0111 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 -0.8255 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 0.4758 -1.9416 C 0 0 0 0... |
rmd17_aspirin | 1,038 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3313 -0.4207 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 1.8426 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 0.8402 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 1.9291 0.3295 C 0 0 0 0... |
rmd17_aspirin | 1,039 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1721 -0.3548 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 1.8163 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 0.8540 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.9877 -0.1955 C 0 0 0 0... |
rmd17_aspirin | 1,040 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0082 -1.0842 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 1.1721 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 -0.6082 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 0.4311 -2.0212 C 0 0 0 0... |
rmd17_aspirin | 1,041 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2588 -0.2705 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 1.7953 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 0.9014 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 1.9558 -0.5808 C 0 0 0 0... |
rmd17_aspirin | 1,042 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2081 -0.3111 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 2.0616 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 0.8851 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 2.1138 -0.0027 C 0 0 0 0... |
rmd17_aspirin | 1,043 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0603 -1.0563 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.0983 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.6955 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 0.3531 -2.0973 C 0 0 0 0... |
rmd17_aspirin | 1,044 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2491 -0.3209 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 1.9493 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 0.8156 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 1.9168 -0.4110 C 0 0 0 0... |
rmd17_aspirin | 1,045 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7833 -1.2692 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 0.8676 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 -0.6659 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 0.3162 -2.4147 C 0 0 0 0... |
rmd17_aspirin | 1,046 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1375 -1.0254 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 0.9439 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -0.5796 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 0.4205 -2.2198 C 0 0 0 0... |
rmd17_aspirin | 1,047 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7593 -1.2940 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8427 1.1439 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -0.7365 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 0.5322 -2.0095 C 0 0 0 0... |
rmd17_aspirin | 1,048 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2514 -0.8862 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 0.7166 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 -0.4205 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 0.2853 -2.0730 C 0 0 0 0... |
rmd17_aspirin | 1,049 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0324 -1.1592 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 1.1094 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -0.5702 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 0.6001 -2.1009 C 0 0 0 0... |
rmd17_aspirin | 1,050 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3543 -0.4515 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 1.7983 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 0.8352 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 1.8659 0.0019 C 0 0 0 0... |
rmd17_aspirin | 1,051 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9443 -1.2544 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 1.5546 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.5249 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 0.8789 -1.0912 C 0 0 0 0... |
rmd17_aspirin | 1,052 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3102 -0.4029 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 2.0503 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 0.8044 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 2.0350 0.1988 C 0 0 0 0... |
rmd17_aspirin | 1,053 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1664 -0.4186 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.7476 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 0.7779 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 1.8392 -0.5909 C 0 0 0 0... |
rmd17_aspirin | 1,054 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3052 -0.7269 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 0.7174 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -0.3797 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 0.3611 -2.4175 C 0 0 0 0... |
rmd17_aspirin | 1,055 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5313 -1.5750 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 1.1653 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -0.7881 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 0.5523 -1.9720 C 0 0 0 0... |
rmd17_aspirin | 1,056 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1537 -0.2475 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 1.5949 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 0.9158 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 1.7036 -0.8363 C 0 0 0 0... |
rmd17_aspirin | 1,057 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2012 -1.0122 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 0.7838 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 -0.6334 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 0.1867 -2.3039 C 0 0 0 0... |
rmd17_aspirin | 1,058 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2788 -0.5708 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 1.8046 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 0.7182 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 1.9158 0.1181 C 0 0 0 0... |
rmd17_aspirin | 1,059 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6769 -1.1988 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 1.0082 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -0.8495 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 0.0565 -2.5860 C 0 0 0 0... |
rmd17_aspirin | 1,060 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9953 -1.2908 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 1.1459 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -0.4728 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 0.6541 -1.4872 C 0 0 0 0... |
rmd17_aspirin | 1,061 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9502 -1.2033 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 1.4651 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -0.4269 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 0.8687 -1.2386 C 0 0 0 0... |
rmd17_aspirin | 1,062 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3149 -0.5590 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 0.9699 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 0.2027 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 0.9327 -1.9851 C 0 0 0 0... |
rmd17_aspirin | 1,063 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1351 -0.6993 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 1.1901 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -0.2245 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 0.7414 -1.9458 C 0 0 0 0... |
rmd17_aspirin | 1,064 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2120 -0.3988 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 2.0405 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 0.7869 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 2.0469 0.1010 C 0 0 0 0... |
rmd17_aspirin | 1,065 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1755 -0.9698 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 0.8329 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -0.6912 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 0.3221 -2.1090 C 0 0 0 0... |
rmd17_aspirin | 1,066 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9257 -1.3703 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 1.4148 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 -0.5553 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 0.8230 -0.9809 C 0 0 0 0... |
rmd17_aspirin | 1,067 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8698 -1.4855 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 1.0722 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -0.8890 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 0.3392 -1.9691 C 0 0 0 0... |
rmd17_aspirin | 1,068 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8649 -1.2352 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 1.4567 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -0.3522 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 1.0075 -0.8512 C 0 0 0 0... |
rmd17_aspirin | 1,069 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3303 -0.4607 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 1.8771 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 0.7877 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 2.0012 -0.1175 C 0 0 0 0... |
rmd17_aspirin | 1,070 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5900 -1.5573 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 1.0677 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -0.8103 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 0.4731 -2.0495 C 0 0 0 0... |
rmd17_aspirin | 1,071 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2965 -0.4472 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 1.9509 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 0.7920 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 1.9604 0.2219 C 0 0 0 0... |
rmd17_aspirin | 1,072 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9520 -1.1970 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 1.0498 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.6228 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 0.5667 -2.1155 C 0 0 0 0... |
rmd17_aspirin | 1,073 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8704 -1.2097 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 1.2291 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -0.5434 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 0.5655 -2.2047 C 0 0 0 0... |
rmd17_aspirin | 1,074 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2385 -0.9546 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 1.1330 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -0.4619 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 0.5070 -2.1170 C 0 0 0 0... |
rmd17_aspirin | 1,075 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1335 -0.3170 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 1.9084 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 0.8280 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 1.9958 -0.2712 C 0 0 0 0... |
rmd17_aspirin | 1,076 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2362 -0.2425 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 2.0622 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 0.8821 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 2.0589 -0.4430 C 0 0 0 0... |
rmd17_aspirin | 1,077 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7887 -1.2396 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 1.1759 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 -0.7947 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 0.5085 -2.2038 C 0 0 0 0... |
rmd17_aspirin | 1,078 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9789 -1.1421 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 1.1356 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -0.6543 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 0.4826 -2.0288 C 0 0 0 0... |
rmd17_aspirin | 1,079 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1311 0.1313 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 1.5860 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 0.9316 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 1.5574 -1.0352 C 0 0 0 0... |
rmd17_aspirin | 1,080 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0626 -1.0546 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 0.9373 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -0.5879 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.5615 -2.1624 C 0 0 0 0... |
rmd17_aspirin | 1,081 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4542 -1.6418 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 1.0525 -1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 -0.9531 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 0.3450 -2.3508 C 0 0 0 0... |
rmd17_aspirin | 1,082 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1330 -0.5859 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 0.0781 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -0.1577 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 0.1796 -2.4399 C 0 0 0 0... |
rmd17_aspirin | 1,083 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1627 -0.1201 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 0.4691 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 0.2521 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 0.4109 -2.1550 C 0 0 0 0... |
rmd17_aspirin | 1,084 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2900 -0.2347 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 1.9170 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 0.8891 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.9401 0.8028 C 0 0 0 0... |
rmd17_aspirin | 1,085 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9668 -1.3899 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 1.4151 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -0.4686 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 0.8859 -0.9898 C 0 0 0 0... |
rmd17_aspirin | 1,086 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1972 -1.0707 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 0.6766 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -0.5468 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 0.2384 -2.1372 C 0 0 0 0... |
rmd17_aspirin | 1,087 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2581 -0.2599 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 1.9701 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 0.8874 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 2.0561 -0.3862 C 0 0 0 0... |
rmd17_aspirin | 1,088 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2265 -0.1782 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 1.7546 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 1.0662 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 2.0040 0.7018 C 0 0 0 0... |
rmd17_aspirin | 1,089 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2574 -0.5157 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 1.7759 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 0.7816 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 1.9117 -0.0678 C 0 0 0 0... |
rmd17_aspirin | 1,090 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0092 -1.1178 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 1.2174 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 -0.4593 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 0.5483 -1.9287 C 0 0 0 0... |
rmd17_aspirin | 1,091 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1170 -0.2796 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9341 1.7964 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 1.0285 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 2.0453 -0.3723 C 0 0 0 0... |
rmd17_aspirin | 1,092 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7859 -1.5643 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 1.0094 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 -0.7599 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 0.4534 -1.9362 C 0 0 0 0... |
rmd17_aspirin | 1,093 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7134 -1.4461 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 1.3961 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -0.6518 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 0.7863 -1.0626 C 0 0 0 0... |
rmd17_aspirin | 1,094 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9902 -1.0589 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 1.1381 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.7040 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 0.4103 -2.2030 C 0 0 0 0... |
rmd17_aspirin | 1,095 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2754 -0.4729 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 1.9654 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 0.7441 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 1.8959 0.4386 C 0 0 0 0... |
rmd17_aspirin | 1,096 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9273 -1.3364 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 1.1595 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 -0.7744 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 0.4905 -2.0528 C 0 0 0 0... |
rmd17_aspirin | 1,097 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9341 -1.3216 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 1.3804 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -0.4427 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.9473 -0.9340 C 0 0 0 0... |
rmd17_aspirin | 1,098 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1658 -0.7418 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 1.1503 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 -0.2285 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 0.7235 -1.8720 C 0 0 0 0... |
rmd17_aspirin | 1,099 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8577 -1.1994 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 1.4593 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -0.3281 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 1.0246 -0.7997 C 0 0 0 0... |
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