mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 1,500 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1260 -0.3566 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9127 1.9246 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 0.8976 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 1.9966 -0.3225 C 0 0 0 0... |
rmd17_aspirin | 1,501 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0785 -0.9849 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 1.1965 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5461 -0.6801 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 0.4335 -2.2032 C 0 0 0 0... |
rmd17_aspirin | 1,502 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2087 -0.3785 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 2.0422 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.7731 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 2.0338 0.0658 C 0 0 0 0... |
rmd17_aspirin | 1,503 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9171 -1.1471 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.2423 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -0.5360 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 0.6399 -1.9984 C 0 0 0 0... |
rmd17_aspirin | 1,504 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1086 -1.1087 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 0.8946 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.5477 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 0.3768 -2.2363 C 0 0 0 0... |
rmd17_aspirin | 1,505 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3480 -0.4063 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 1.8644 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 0.8708 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 2.0268 -0.0981 C 0 0 0 0... |
rmd17_aspirin | 1,506 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9856 -1.2240 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 1.0809 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4149 -0.7711 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 0.3602 -2.3410 C 0 0 0 0... |
rmd17_aspirin | 1,507 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7447 -1.3279 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 0.7726 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -0.7025 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8518 0.3114 -2.4805 C 0 0 0 0... |
rmd17_aspirin | 1,508 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6573 -1.5256 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 1.0974 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -0.7958 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 0.4934 -1.8136 C 0 0 0 0... |
rmd17_aspirin | 1,509 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9413 -1.0885 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 1.0152 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -0.7885 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 0.3559 -2.1995 C 0 0 0 0... |
rmd17_aspirin | 1,510 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2543 -0.3227 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 1.8915 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 0.8798 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 2.0291 0.0751 C 0 0 0 0... |
rmd17_aspirin | 1,511 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0418 -1.2881 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 1.2086 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -0.5744 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.6726 -1.3733 C 0 0 0 0... |
rmd17_aspirin | 1,512 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2827 -0.4515 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 1.8780 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 0.6317 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 1.8741 -0.5835 C 0 0 0 0... |
rmd17_aspirin | 1,513 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0513 -1.2815 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 1.3903 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -0.5412 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 0.8227 -0.8670 C 0 0 0 0... |
rmd17_aspirin | 1,514 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2128 -0.3922 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 1.9438 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 0.6864 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 1.8749 0.4454 C 0 0 0 0... |
rmd17_aspirin | 1,515 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4052 -0.3621 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 1.8850 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 0.9286 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 2.0528 0.3113 C 0 0 0 0... |
rmd17_aspirin | 1,516 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1029 -0.9413 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 1.0828 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -0.4592 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.5414 -2.0665 C 0 0 0 0... |
rmd17_aspirin | 1,517 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7752 -1.3801 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 1.0182 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -0.5646 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.6959 -1.7568 C 0 0 0 0... |
rmd17_aspirin | 1,518 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1771 -0.9778 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 1.0110 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 -0.5307 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 0.5026 -2.1018 C 0 0 0 0... |
rmd17_aspirin | 1,519 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1220 -0.8674 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 1.1190 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -0.4230 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 0.4550 -2.1028 C 0 0 0 0... |
rmd17_aspirin | 1,520 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2320 -1.0260 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 0.7108 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -0.5926 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 0.1142 -2.1686 C 0 0 0 0... |
rmd17_aspirin | 1,521 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2617 -0.1110 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 1.7846 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 0.8538 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 1.8183 0.8533 C 0 0 0 0... |
rmd17_aspirin | 1,522 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2920 -0.4109 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 1.9023 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9339 0.8336 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 2.0530 -0.0887 C 0 0 0 0... |
rmd17_aspirin | 1,523 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1128 -0.9276 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 1.2683 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -0.3142 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 0.7789 -1.9450 C 0 0 0 0... |
rmd17_aspirin | 1,524 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0406 -1.1510 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 0.9269 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 -0.7723 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 0.3116 -2.2803 C 0 0 0 0... |
rmd17_aspirin | 1,525 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3578 -0.4470 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 1.8422 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 0.7988 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 1.9354 -0.1216 C 0 0 0 0... |
rmd17_aspirin | 1,526 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1852 -0.6953 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 1.3030 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 0.1838 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 1.1867 -1.8123 C 0 0 0 0... |
rmd17_aspirin | 1,527 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2832 -0.4625 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 1.9544 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 0.7295 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 1.8986 0.4401 C 0 0 0 0... |
rmd17_aspirin | 1,528 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7511 -1.2505 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 1.5389 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -0.5252 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 0.8738 -0.8339 C 0 0 0 0... |
rmd17_aspirin | 1,529 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2613 -0.8978 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 0.6830 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 -0.5009 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 0.1229 -2.3924 C 0 0 0 0... |
rmd17_aspirin | 1,530 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9175 -1.2193 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 0.9499 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -0.6375 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 0.3714 -2.1582 C 0 0 0 0... |
rmd17_aspirin | 1,531 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1532 -1.0992 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 1.0360 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -0.3496 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 0.6551 -1.8646 C 0 0 0 0... |
rmd17_aspirin | 1,532 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0042 -1.2649 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 1.3257 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -0.4473 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 0.8645 -1.0380 C 0 0 0 0... |
rmd17_aspirin | 1,533 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2709 -0.3336 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 2.0961 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 0.8162 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 1.9972 0.1955 C 0 0 0 0... |
rmd17_aspirin | 1,534 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0488 -1.0307 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 1.1721 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 -0.5727 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 0.5676 -2.2512 C 0 0 0 0... |
rmd17_aspirin | 1,535 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3899 -0.6416 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 0.6484 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -0.0498 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 0.5685 -1.9939 C 0 0 0 0... |
rmd17_aspirin | 1,536 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9135 -1.3888 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 1.3707 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.5247 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 0.7718 -1.1506 C 0 0 0 0... |
rmd17_aspirin | 1,537 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4592 -0.6713 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 1.4107 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 0.5241 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 1.5465 -1.3459 C 0 0 0 0... |
rmd17_aspirin | 1,538 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2130 -0.2689 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 1.8540 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 0.9532 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 2.1166 -0.2912 C 0 0 0 0... |
rmd17_aspirin | 1,539 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9673 -1.4027 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 1.1055 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 -0.7030 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 0.5069 -2.0953 C 0 0 0 0... |
rmd17_aspirin | 1,540 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8047 -1.2153 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.3761 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -0.6017 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7229 0.7949 -1.2027 C 0 0 0 0... |
rmd17_aspirin | 1,541 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9815 -1.3237 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 1.2690 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -0.5930 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 0.7530 -1.7553 C 0 0 0 0... |
rmd17_aspirin | 1,542 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1607 -0.9474 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 1.3382 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8299 -0.3790 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 0.7932 -2.0323 C 0 0 0 0... |
rmd17_aspirin | 1,543 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5606 -1.3698 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 0.9465 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -0.8533 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 0.2695 -2.3334 C 0 0 0 0... |
rmd17_aspirin | 1,544 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3356 -0.5010 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 1.5643 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 0.5911 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.5938 -1.3385 C 0 0 0 0... |
rmd17_aspirin | 1,545 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1737 -0.4048 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 2.0374 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 0.8447 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 2.0216 0.0043 C 0 0 0 0... |
rmd17_aspirin | 1,546 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3433 -0.8878 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 0.8640 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 -0.5242 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9275 0.3348 -2.1409 C 0 0 0 0... |
rmd17_aspirin | 1,547 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3431 -0.2951 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 1.8008 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 0.9257 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 1.9487 -0.4749 C 0 0 0 0... |
rmd17_aspirin | 1,548 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2360 -0.8829 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 0.7061 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -0.6066 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.1071 -2.2084 C 0 0 0 0... |
rmd17_aspirin | 1,549 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8796 -1.1480 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1782 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.6224 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 0.6697 -2.0201 C 0 0 0 0... |
rmd17_aspirin | 1,550 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2335 -0.3659 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 2.1716 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 0.7229 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 2.0009 -0.1460 C 0 0 0 0... |
rmd17_aspirin | 1,551 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9362 -1.2461 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 0.9172 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -0.4895 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 0.6070 -2.1487 C 0 0 0 0... |
rmd17_aspirin | 1,552 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8900 -1.3531 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 1.4067 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 -0.5551 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 0.8268 -0.9849 C 0 0 0 0... |
rmd17_aspirin | 1,553 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0172 -1.0713 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 1.0811 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 -0.6193 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 0.4658 -2.1658 C 0 0 0 0... |
rmd17_aspirin | 1,554 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9392 -1.2155 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 1.3206 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 -0.5040 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 0.7104 -1.8600 C 0 0 0 0... |
rmd17_aspirin | 1,555 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3310 -0.5060 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 1.5579 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 0.5939 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 1.5854 -1.3383 C 0 0 0 0... |
rmd17_aspirin | 1,556 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5662 -1.3588 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 0.9444 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.8532 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 0.2455 -2.3668 C 0 0 0 0... |
rmd17_aspirin | 1,557 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2008 -0.4835 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 2.0435 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 0.7995 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 2.0352 -0.0103 C 0 0 0 0... |
rmd17_aspirin | 1,558 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1512 -0.3372 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 1.7807 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 0.7893 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 1.8391 -0.5954 C 0 0 0 0... |
rmd17_aspirin | 1,559 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2864 -0.5143 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 1.9054 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 0.7860 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 1.9597 0.1922 C 0 0 0 0... |
rmd17_aspirin | 1,560 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2100 -0.8779 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 0.9585 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 -0.4043 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 0.4607 -1.9604 C 0 0 0 0... |
rmd17_aspirin | 1,561 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1600 -1.0106 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 0.7693 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 -0.6175 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 0.1817 -2.2968 C 0 0 0 0... |
rmd17_aspirin | 1,562 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1811 0.2781 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 1.4402 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 1.1301 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 1.6187 -1.2091 C 0 0 0 0... |
rmd17_aspirin | 1,563 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7796 -1.4638 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 1.0422 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -0.7800 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 0.4388 -2.0758 C 0 0 0 0... |
rmd17_aspirin | 1,564 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0950 -1.2239 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 0.9489 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -0.9106 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 0.1815 -2.3840 C 0 0 0 0... |
rmd17_aspirin | 1,565 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3620 -0.3955 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 2.0265 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.8655 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 2.0422 -0.2785 C 0 0 0 0... |
rmd17_aspirin | 1,566 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1279 -0.2277 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 1.8275 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 0.7622 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 1.8381 -0.7493 C 0 0 0 0... |
rmd17_aspirin | 1,567 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6132 -1.5674 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 1.1922 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 -0.7465 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 0.6097 -1.9816 C 0 0 0 0... |
rmd17_aspirin | 1,568 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4431 -0.3957 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 1.8435 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 0.8712 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 2.0061 0.2675 C 0 0 0 0... |
rmd17_aspirin | 1,569 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9579 -1.2713 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 1.3548 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.4577 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 0.8472 -1.1246 C 0 0 0 0... |
rmd17_aspirin | 1,570 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2076 -0.8630 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 1.1506 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -0.5200 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 0.6199 -1.9890 C 0 0 0 0... |
rmd17_aspirin | 1,571 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0270 -1.0061 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 0.8903 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -0.4900 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 0.3992 -2.2024 C 0 0 0 0... |
rmd17_aspirin | 1,572 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0267 -1.0055 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.8922 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -0.4837 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 0.3942 -2.2018 C 0 0 0 0... |
rmd17_aspirin | 1,573 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3044 -0.3140 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 2.1528 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 0.9029 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 2.1315 -0.3082 C 0 0 0 0... |
rmd17_aspirin | 1,574 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0205 -1.0542 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 1.2297 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 -0.4597 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 0.6731 -2.1028 C 0 0 0 0... |
rmd17_aspirin | 1,575 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5862 -1.5564 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 1.0253 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.8387 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 0.4654 -1.8199 C 0 0 0 0... |
rmd17_aspirin | 1,576 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3246 -0.2994 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.8491 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.9915 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 2.0275 0.4283 C 0 0 0 0... |
rmd17_aspirin | 1,577 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3645 -0.3923 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 1.9617 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 0.8999 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 2.0891 0.2574 C 0 0 0 0... |
rmd17_aspirin | 1,578 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4004 -0.2766 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 2.0020 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 0.9404 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 2.1506 -0.4356 C 0 0 0 0... |
rmd17_aspirin | 1,579 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2789 -0.3955 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 2.0293 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 0.8430 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 2.0392 -0.1821 C 0 0 0 0... |
rmd17_aspirin | 1,580 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1624 -0.6435 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 0.1273 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -0.1816 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 0.1795 -2.4406 C 0 0 0 0... |
rmd17_aspirin | 1,581 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1441 -1.0537 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 1.0359 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -0.5011 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 0.4727 -2.0796 C 0 0 0 0... |
rmd17_aspirin | 1,582 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1691 -0.8264 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 0.9382 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 -0.3917 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 0.5221 -2.1894 C 0 0 0 0... |
rmd17_aspirin | 1,583 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2338 -0.9753 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 0.6340 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 -0.4728 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 0.2029 -2.1337 C 0 0 0 0... |
rmd17_aspirin | 1,584 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2289 -0.4385 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 1.7834 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 0.8073 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.8903 -0.4779 C 0 0 0 0... |
rmd17_aspirin | 1,585 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7427 -1.3482 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 1.5666 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 -0.5294 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 0.9225 -0.8838 C 0 0 0 0... |
rmd17_aspirin | 1,586 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1958 -0.2856 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 1.5479 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 1.0467 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 1.9485 -0.3870 C 0 0 0 0... |
rmd17_aspirin | 1,587 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2257 -0.9748 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 0.7949 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -0.5326 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 0.4246 -2.2175 C 0 0 0 0... |
rmd17_aspirin | 1,588 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3809 -0.5465 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 1.8890 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 0.7204 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 1.8663 -0.0446 C 0 0 0 0... |
rmd17_aspirin | 1,589 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3705 -0.3585 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 1.9216 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 0.9257 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 2.0300 0.0918 C 0 0 0 0... |
rmd17_aspirin | 1,590 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0793 -1.3628 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 1.2885 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 -0.4815 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 0.8389 -1.0958 C 0 0 0 0... |
rmd17_aspirin | 1,591 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5522 -1.6329 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 1.0913 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -0.9459 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.3808 -2.1483 C 0 0 0 0... |
rmd17_aspirin | 1,592 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0010 -1.2461 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 1.2303 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 -0.5751 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 0.6834 -1.9451 C 0 0 0 0... |
rmd17_aspirin | 1,593 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3600 -0.3035 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 1.8974 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 0.9397 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 2.0215 0.4252 C 0 0 0 0... |
rmd17_aspirin | 1,594 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1951 -0.3531 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 1.9896 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 0.8413 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 2.0261 -0.0210 C 0 0 0 0... |
rmd17_aspirin | 1,595 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3933 -0.0546 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 1.6682 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 1.1065 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 1.9755 -0.7208 C 0 0 0 0... |
rmd17_aspirin | 1,596 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8856 -1.2602 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 1.1811 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -0.7695 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 0.5093 -2.1431 C 0 0 0 0... |
rmd17_aspirin | 1,597 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9985 -1.0900 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 0.9672 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -0.7341 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 0.3557 -2.2160 C 0 0 0 0... |
rmd17_aspirin | 1,598 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3033 -0.4111 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 1.7679 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 0.7826 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 1.7956 -0.6247 C 0 0 0 0... |
rmd17_aspirin | 1,599 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8712 -1.3101 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.3624 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 -0.4003 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 0.9364 -0.7473 C 0 0 0 0... |
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