Hugging Face's logo

Datasets:
EscheWang
/
3dcs-traj-frames

Modalities:
Text
Formats:
parquet
Size:
100K - 1M
Libraries:
Datasets
pandas
Polars
Dataset card Data Studio Files
xet
Community
Dataset Viewer
Auto-converted to Parquet Duplicate
mol_type
stringclasses
10 values
frame_idx
int32
0
100k
mol_block
stringlengths
806
2.08k
rmd17_aspirin
0
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1528 -0.9379 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 1.1326 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -0.4486 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 0.4188 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 1.4224 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.3373 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 0.7262 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.1226 2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -0.4889 -0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -2.2499 1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.8330 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.6462 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.3627 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -2.4637 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -1.7074 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 1.9994 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -0.8589 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5890 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 2.3396 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 1.7680 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 0.8058 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
1
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0859 -1.3160 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 1.1770 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -0.5833 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 0.7374 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.0431 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -0.9130 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 0.3755 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.8109 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 1.9397 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -2.2253 2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -1.6915 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 1.5394 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.7847 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -3.0131 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -2.3156 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 2.2298 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -0.8923 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 1.5901 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 2.3480 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 1.5810 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 2.9933 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
2
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2586 -0.3788 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 2.0194 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.9456 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 2.1229 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 0.6318 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -0.4321 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.8256 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -2.0231 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 0.2295 -1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -2.7038 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -1.7656 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.5271 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 0.8404 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -3.4841 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -1.1330 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 2.9446 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 1.0757 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 3.2301 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.4427 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 0.7975 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.3945 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
3
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2654 0.1025 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.4365 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.9022 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 1.7264 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -0.7684 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -0.1857 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 0.5685 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -2.1324 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 1.4706 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.5990 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -1.3264 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.3841 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.1449 -1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -2.4006 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.4169 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 1.8848 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.1492 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 2.4512 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -0.5065 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -1.6566 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -0.7486 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
4
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1558 -0.7695 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 1.0805 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.2934 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 0.5980 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 1.8622 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.4201 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.6930 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -0.7218 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.2752 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -2.4449 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -1.1651 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.8020 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 1.3884 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.7792 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -1.5652 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 1.9480 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -0.4802 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 0.8220 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 1.8063 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.5655 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 2.8332 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
5
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9330 -1.2573 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.4952 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -0.4061 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 0.9260 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 2.3986 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -0.7792 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 0.6490 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -1.3485 1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.3162 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -2.8513 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -1.6707 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.3587 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 1.4912 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -3.3348 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -2.3193 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 2.5516 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -0.8400 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 1.6604 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 1.8866 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 3.1284 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 2.9029 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
6
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2015 -0.1950 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 1.7698 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.0327 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 2.0547 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.3176 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.4758 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 0.5707 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.7711 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 0.9340 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -2.7811 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -1.7548 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 0.5453 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 0.5329 1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -3.4561 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.9738 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 2.4995 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 1.1057 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 3.0298 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.3554 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4364 -0.2131 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 1.2825 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
7
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1649 -0.9020 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 0.6615 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.6764 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.2327 -2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 1.1867 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -0.3350 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 0.5343 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.9005 2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 0.8930 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -1.7637 2.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -0.9299 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.0278 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.1467 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -1.9287 3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -1.6648 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 1.3468 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.2989 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 0.5037 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 0.1297 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 1.7846 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 1.5150 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
8
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2033 -1.1730 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 0.7790 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -0.6038 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 0.3633 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 1.9226 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.6312 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.3540 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -2.1103 2.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 1.0707 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -0.9813 1.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -1.3430 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.3064 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 1.0176 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.7958 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -1.8404 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 1.6294 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -0.8978 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.8922 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 2.2683 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 1.2047 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 2.8601 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
9
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1039 -1.1121 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 0.9438 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -0.5512 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 0.4945 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 1.7176 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -0.5318 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 0.4954 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.0932 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.2443 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -0.5413 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.1525 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 0.9744 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.1836 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -0.8747 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -1.9572 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.4952 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.9204 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 0.6963 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 0.9328 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 2.0663 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 2.4893 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
10
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2804 -0.5091 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 1.7471 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.7843 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 1.9376 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.9097 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -0.6352 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 0.4646 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -2.3565 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 1.7197 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -2.8549 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -1.9862 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.1588 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 0.3312 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -3.6102 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -1.3813 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 2.4766 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 0.9675 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 2.9796 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 0.3652 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 1.8898 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 0.3536 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
11
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2811 -0.2379 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.4549 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 0.0177 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.3748 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 0.5466 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 -0.2455 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.0811 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -1.0353 1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 2.1050 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -1.7988 2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.0490 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 1.0042 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 0.0060 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -2.3066 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -0.4813 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.9186 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 0.1256 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 0.6178 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 -0.5120 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 0.7336 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 1.1029 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
12
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3352 -0.4376 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.8659 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 0.8304 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.9914 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 0.3811 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -0.6163 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 0.6168 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -2.1111 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 1.7709 -1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.9218 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -1.9040 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 0.8552 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 0.4058 0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -3.7313 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -1.2783 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 2.7314 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 1.0697 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 2.9074 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -0.5627 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 0.3016 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 1.2099 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
13
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6611 -1.6056 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 0.9348 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.9829 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 0.2975 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 2.1997 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.9074 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 0.3493 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -1.4473 2.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 2.8062 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -2.7830 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -1.6641 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 2.0248 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8092 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.2870 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -2.6867 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 1.8397 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -1.6231 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.9213 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 2.3997 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 3.0828 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 1.4184 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
14
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9093 -1.2455 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 1.4865 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.4244 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 0.9503 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.7907 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -0.6891 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 0.7054 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -0.9272 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 0.4984 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.8781 0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -1.4676 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 1.1627 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.4003 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -3.2548 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -2.2958 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.5191 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -1.0082 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 1.5588 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 1.8129 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 1.1468 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 2.7541 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
15
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8588 -1.3159 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 1.5236 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -0.5060 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 0.9854 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 1.8103 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -0.7126 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 0.6831 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -0.9258 1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 0.5404 -1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.7661 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -1.4774 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 1.0600 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 1.3638 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 -3.0824 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.3490 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.5405 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -0.7471 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 1.6594 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 2.0488 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 1.0788 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 2.7989 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
16
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3973 -0.3772 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 1.9256 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 0.9445 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.9870 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 1.1501 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.5094 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 0.6920 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -1.9930 -0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 0.5781 -1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -2.9934 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -1.9171 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 0.6904 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 0.5963 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -3.7303 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.2143 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 2.8062 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 1.0413 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 2.9808 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 2.2003 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 0.7564 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 1.0296 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
17
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1951 -0.7094 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 1.1382 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -0.0203 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 0.9854 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 0.7054 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -0.5295 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3851 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -1.8455 0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 1.7198 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -1.3960 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -1.3371 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 0.9276 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 0.2551 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -1.9762 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -1.3189 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 1.9253 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.3051 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 1.4620 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -0.1752 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 1.6007 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 0.4835 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
18
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0116 -1.2636 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 1.1789 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.6509 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 0.5902 -1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 2.0670 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -0.5741 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 0.5142 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -1.9308 2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.0652 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -1.0119 1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.2237 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 1.0173 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 1.2922 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -1.5051 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -2.1038 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 2.0585 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.1123 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 0.9663 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 3.1684 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.8610 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 2.1122 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
19
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0768 -0.8323 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.4647 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.3029 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.2898 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 1.4606 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.8021 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -0.0639 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -1.4227 2.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.5098 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -1.6410 1.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.3361 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.4550 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.1635 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -1.9314 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -1.4170 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.8396 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -0.1923 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 0.7317 -3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 0.7768 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 0.9796 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 2.4504 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
20
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3949 -0.3808 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.8691 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 0.8366 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 1.9486 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 0.1086 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.5214 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 0.6024 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -1.7638 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 1.1690 -1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -2.6632 -0.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.6807 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 0.6747 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 0.5434 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -3.2404 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.2649 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 2.6647 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 0.8990 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 2.9179 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -0.7883 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 0.8494 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -0.1386 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
21
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9691 -1.0229 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 1.2274 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 -0.4749 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 0.7247 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 1.5228 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4214 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 0.6070 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -0.1458 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 -0.6054 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -2.1509 1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -0.8777 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 0.5953 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 1.2718 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.2962 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -1.8480 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 2.0719 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 -0.9792 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 1.3278 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 0.9455 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 2.2182 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 2.0389 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
22
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0503 -0.9530 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.1134 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -0.4612 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.6120 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 1.9591 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -0.5424 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.5544 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -2.2388 2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.5407 -1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -1.3350 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -1.3953 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 1.0622 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 1.2680 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -2.0777 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -1.8728 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 1.9641 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -0.7778 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 1.0315 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 1.4849 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 2.0915 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 2.9529 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
23
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9218 -1.1346 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.3707 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -0.5565 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.8325 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 1.7241 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.4742 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 0.7362 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -2.3547 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -0.4908 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.3725 2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -1.1408 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 0.7254 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 1.3477 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.1828 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -2.0972 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 2.3779 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -1.1714 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.3262 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 1.4704 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 1.3755 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 2.7757 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
24
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8248 -1.2957 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 1.4093 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 -0.4273 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 0.9278 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 2.3993 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -0.7853 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 0.6405 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.5010 1.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 0.9282 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -3.0470 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -1.7433 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 1.5510 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.3062 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -3.6009 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -2.3930 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 2.4389 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 -1.0594 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 1.6998 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 1.7887 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 3.3547 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 2.6111 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
25
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9371 -1.0286 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 1.4013 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.4126 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.9216 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 1.7421 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -0.4347 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 0.7630 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -2.4781 1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -0.4576 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.5275 2.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.2616 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 0.7387 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 1.3060 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -1.1644 3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -1.9660 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 2.4097 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0192 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 1.1380 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 2.7683 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 1.4803 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 1.6534 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
26
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2553 -0.8895 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.6850 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.4756 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 0.1294 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 1.6260 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.4957 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 0.3681 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -1.6456 2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.7201 -1.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -1.0135 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -1.1298 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 1.0800 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.0677 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -1.4943 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.4213 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 1.2670 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.8553 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.3210 -3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 1.3984 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 1.2525 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 2.6660 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
27
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1203 -1.0449 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 0.8851 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -0.4795 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.4557 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 1.6652 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -0.4978 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.4710 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -1.1244 1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 0.5235 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -1.7639 2.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -1.0553 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.9958 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 1.1055 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -1.7827 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -1.8284 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.7250 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.8911 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 0.7269 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 2.6096 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 1.8214 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 0.9860 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
28
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9771 -1.3220 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 1.3121 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -0.6508 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 0.6535 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 1.7398 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.7426 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 0.6501 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -1.6523 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 1.3371 -1.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -2.2043 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.6436 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 1.4694 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.2616 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.7399 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -2.4415 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 2.2041 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -1.1344 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 1.2659 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 2.5270 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 0.8951 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.9277 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
29
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6848 -1.3440 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 0.9999 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8051 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.4230 -2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 2.4334 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.8571 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 0.3976 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -1.2597 1.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 2.3351 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -3.0795 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -1.7308 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.8200 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 0.8000 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -3.3496 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -2.3512 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 2.0218 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -1.5317 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.0016 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.7888 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 3.0328 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 1.5748 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
30
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6495 -1.3990 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 1.1212 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.7587 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 0.5367 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 2.2976 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.9227 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.3614 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.2173 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.5425 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -2.5885 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -1.5782 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 1.6204 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 1.0682 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -2.8355 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -2.3832 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 2.1262 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -1.3451 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 0.8876 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 2.8529 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 2.9574 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 1.4788 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
31
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1376 -0.1397 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.6550 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.8570 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 1.5841 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 0.1486 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.3411 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 0.6177 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -1.5736 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 0.9707 1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.6746 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -1.5802 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 0.6616 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 0.5856 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -3.3212 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -0.8120 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.4397 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 0.8254 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 2.4492 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -0.9878 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 0.0580 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 0.8167 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
32
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3705 -0.4491 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 1.9162 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.8234 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.9873 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 0.3407 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -0.5712 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.6173 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.1019 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 1.5181 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.9018 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.8813 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.8687 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.6223 0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -3.7379 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -1.3600 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 2.7465 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 0.6545 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 2.9312 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 0.9851 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -0.7240 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 0.4445 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
33
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8659 -1.2227 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 1.5356 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -0.4317 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 0.9333 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 1.7623 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -0.6294 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 0.7959 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -0.8892 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 0.1131 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -2.7363 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -1.3692 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 1.0066 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.4930 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -2.9983 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -2.3364 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 2.6026 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -1.0477 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 1.6121 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 1.1976 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 1.9127 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 2.7481 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
34
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8308 -1.3393 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.4893 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.3924 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.9583 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 2.6788 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -0.8723 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 0.4854 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -1.6923 1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 1.2858 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -3.0155 0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -1.8813 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 1.5929 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 0.9819 0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -3.7053 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -2.4009 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 2.5044 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.6468 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.6609 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 3.0056 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 2.3239 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 3.5908 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
35
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8877 -1.1913 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 1.5611 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.4943 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 0.8853 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 2.0605 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.5520 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 0.7669 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.9179 1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -0.2583 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -2.5335 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -1.2921 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 0.8539 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.4504 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -2.8373 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -2.2415 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 2.5931 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -1.0342 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 1.4999 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 2.3752 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 1.6436 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 2.9082 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
36
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4440 -0.3003 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 1.9609 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 0.9405 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 2.0762 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 0.6780 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.4204 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 0.7520 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -1.9825 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 0.1294 1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -2.4793 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.7839 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 0.3910 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 0.8152 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -3.2721 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -1.1501 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 2.8183 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 1.0879 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 3.0831 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 1.0644 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 1.2244 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -0.1879 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
37
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1008 -1.1866 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 1.0958 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -0.7515 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 0.3764 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 1.5669 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -0.6085 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.6021 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -1.1187 2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.5895 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 -1.5879 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.1582 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 1.0340 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 1.2177 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -1.7612 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -2.0517 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.0648 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -1.0414 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.7691 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 2.2045 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 0.6544 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 1.8790 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
38
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7925 -1.1781 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.9024 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -0.5644 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.4672 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 2.4148 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.7505 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.3617 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 -1.2066 0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 1.2575 1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -2.4997 1.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -1.4144 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 1.4584 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 0.9060 -0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.7728 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.1689 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.7577 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -1.0258 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.8550 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 2.9540 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 3.0053 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 1.6658 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
39
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1661 -1.0583 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 0.8763 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.3327 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.6243 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 1.1237 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -0.7772 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 0.1293 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -2.5378 1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.3797 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -0.5262 2.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -1.4209 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 1.3623 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 0.1514 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -1.1375 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -1.6640 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 1.3869 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.6289 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.1727 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 0.8313 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 0.2150 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 2.0112 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
40
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1000 -0.9305 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.1043 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.4521 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 0.5183 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 1.7271 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -0.3334 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 0.7720 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4883 2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.4877 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -2.1542 1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -0.8952 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 0.6458 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 1.3037 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -2.5773 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -1.8484 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 1.9082 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.9154 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.8550 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 1.8261 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 1.3954 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 2.6583 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
41
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3360 -0.3393 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.7945 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.9035 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.9410 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 0.6599 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -0.6114 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 0.4843 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -2.0447 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 1.5690 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -2.9288 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -1.9177 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 0.8646 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 0.3417 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -3.6439 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -1.0570 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 2.6330 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 1.0302 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 3.0076 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -0.4756 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 1.0844 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 1.0074 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
42
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0665 -1.0395 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 1.1675 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -0.4421 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 0.7070 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.7787 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -0.4713 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 0.7299 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -2.3992 1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 -0.3632 -0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -0.4757 2.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -1.1795 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 0.8040 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 1.3530 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.0673 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -1.9173 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.9739 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -1.0144 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.2624 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 2.1594 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 2.6872 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.3583 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
43
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2268 -0.3640 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.9854 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 0.8104 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 2.1087 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.3274 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -0.4224 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 0.8306 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -1.9297 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 0.6513 -1.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -2.8389 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -1.7224 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 0.5449 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 0.8908 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -3.6111 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -1.3013 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7912 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.6582 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 3.1230 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 0.8973 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 0.5116 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -0.6907 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
44
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9464 -1.2177 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 1.0896 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.6882 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.3692 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 1.6187 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -0.4711 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.6054 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -1.8714 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 0.2385 -1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -0.9171 1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -1.1463 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 1.0533 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 1.3980 0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -1.5802 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -1.9989 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 1.9990 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -1.0758 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 0.6590 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 1.5295 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 1.5422 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 2.7616 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
45
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1680 -0.3369 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.9721 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.8709 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.9837 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 0.5648 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.3917 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 0.7336 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -2.0684 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 0.6630 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -2.7190 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.7991 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 0.6816 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.6892 -0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.5153 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -1.2997 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 2.7564 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 1.0714 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 2.8872 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 0.3036 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 1.5781 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 -0.2350 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
46
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9007 -1.3809 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 1.4308 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -0.5622 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.9328 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 2.0747 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.7812 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 0.5868 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -1.1868 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 0.9104 -1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -2.8587 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -1.5380 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 1.3886 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.2740 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -3.4012 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -2.4127 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.5188 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -0.9829 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 1.4907 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 2.4108 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 1.3432 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 2.9460 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
47
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1655 -1.0071 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 0.4337 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.4872 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 0.3715 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 1.2770 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.7607 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.0634 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.6512 2.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.4770 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -1.1901 2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.2614 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 1.4602 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 0.2524 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -1.2272 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 -1.5851 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.1538 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -0.7045 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.0086 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.0328 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 2.1979 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 0.3495 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
48
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9591 -1.3190 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 1.4029 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -0.5265 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 0.8212 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 1.6646 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -0.6277 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 0.6635 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -1.1840 1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 0.8745 -1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 -2.6134 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -1.4176 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 1.2860 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.3145 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -3.0938 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -2.4193 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 2.4139 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -1.0702 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 1.3491 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 2.3941 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 2.1304 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 0.6255 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
49
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0006 -1.4174 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 1.2062 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -0.5305 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 0.8305 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 1.7514 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -0.9579 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 0.3300 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.6821 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 2.5354 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -2.6275 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.8174 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 1.7642 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 0.7348 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -2.9851 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.5093 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 2.1395 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -0.8984 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 1.5921 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 2.3262 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 0.8099 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 2.2166 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
50
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2052 -0.2446 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.6981 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.9005 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 1.8862 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 0.7576 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.5482 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 0.4801 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -2.5510 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 1.8705 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.7558 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -2.0400 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 1.0769 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 0.2537 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.6441 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -1.0666 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 2.4074 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 0.9757 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 2.7780 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -0.2877 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 1.3215 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 0.7727 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
51
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3396 -0.4768 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 1.7814 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 0.7658 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.9166 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 0.3637 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -0.6054 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.5137 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -2.3454 0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 2.2866 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -2.8202 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -1.9677 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.1082 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.2123 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -3.7626 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -1.3795 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 2.6587 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.9579 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 2.9110 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 0.3727 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -0.6713 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 0.7380 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
52
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1261 -0.3744 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 1.9721 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 0.8429 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 1.9819 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 0.1804 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -0.3788 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 0.8057 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -2.0007 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 0.7586 1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.6828 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.6317 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 0.6270 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 0.7912 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -3.3620 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -1.3758 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 2.9243 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.6933 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.9583 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.7662 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.0630 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 0.7751 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
53
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1474 -0.8105 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 1.1325 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -0.5139 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.5055 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 1.3564 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -0.1978 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 0.7382 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -0.2830 2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -0.4861 -0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -2.1954 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -0.8304 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 0.5687 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 1.3731 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -2.3392 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -1.4580 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.8229 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -1.2308 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 0.6551 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 1.9717 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 1.9662 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 0.6579 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
54
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0712 -1.1635 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.9346 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.6765 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 0.3915 -2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 1.7588 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -0.5305 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 0.6361 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.7459 2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 0.6097 -1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -1.3436 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 -1.2376 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 1.2413 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 1.2645 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 -1.8194 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -1.8211 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 1.9528 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.3664 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.7698 -3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.9072 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 2.3867 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 2.1491 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
55
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6365 -1.3159 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 1.4163 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -0.5703 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.8233 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 1.6525 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -0.7436 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.6953 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.3891 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 1.2477 -1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 -2.8336 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.6511 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 1.4949 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.4391 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -3.3071 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -2.3512 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 2.5396 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -0.8342 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 1.4223 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 2.0012 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 0.8603 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 2.5893 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
56
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0484 -1.2451 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.3498 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.5078 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.7150 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.8411 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.7202 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 0.5597 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -1.1246 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.3722 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -2.9162 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -1.5419 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 1.3806 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.0824 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -3.3085 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -2.2353 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.3904 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -0.7965 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 1.3494 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 2.8700 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 1.2254 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 1.8675 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
57
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2640 -0.7994 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 0.4210 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -0.2469 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.4695 -2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 1.2126 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -0.6862 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -0.1118 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -2.1088 2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 2.0957 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -0.3485 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -1.1313 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 1.2582 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -0.1106 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.8900 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -1.3877 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.9079 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -0.1020 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 0.9982 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 0.7732 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 2.1760 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 0.4292 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
58
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3073 -0.3697 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.8900 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 0.8487 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 1.9630 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 0.2895 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -0.3784 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 0.7106 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -1.9038 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.9423 1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -2.8211 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -1.6946 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 0.7526 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 0.6327 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -3.5917 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -1.3365 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 2.8464 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.9273 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 2.9813 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.7689 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 0.3772 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 0.7661 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
59
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3976 -0.1403 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 1.9267 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.0671 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 1.9912 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 1.1084 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -0.3917 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 0.7093 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -1.8845 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -0.4203 -1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -2.6863 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.6636 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.4057 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 0.8134 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -3.3853 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -1.0140 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 2.7868 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.2333 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 2.9113 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 0.9969 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.1850 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 0.8699 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
60
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7983 -1.3857 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.3746 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.5389 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 0.7986 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 1.3845 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -0.7715 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 0.6863 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 -1.1139 0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 1.2948 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -2.5908 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -1.4456 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 1.3438 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.2286 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.9252 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 -2.4445 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 2.4331 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -0.8873 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 1.2998 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 1.2961 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 0.4770 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 2.2754 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
61
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0260 -1.1803 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 1.0323 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.7811 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 0.3171 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 1.6055 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -0.4063 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 0.6672 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -1.4052 2.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.2831 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -1.3253 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -1.0791 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 1.0605 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.3708 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.6070 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -2.0142 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 1.9185 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.3650 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 0.3170 -3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 1.9132 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 0.7454 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 2.4594 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
62
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9269 -1.2910 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 1.4442 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.4181 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 0.9141 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.9121 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.8157 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 0.6200 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -1.4972 1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.5653 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -2.9467 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -1.6958 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 1.5320 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.0289 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -3.5591 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.4068 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 2.5339 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -0.8341 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 1.5824 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 2.5650 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 1.0373 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 2.2105 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
63
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1783 -1.0098 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 0.9384 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -0.6245 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.3916 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 1.6676 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.4443 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.6019 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -1.8426 2.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 0.2545 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -1.0320 1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.1713 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.9433 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 1.3831 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.2584 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -1.7911 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 1.7837 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -1.0160 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 0.5410 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 1.7851 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 2.7449 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 1.4460 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
64
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6203 -1.5568 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 1.0133 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.8268 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 0.4793 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.9087 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -0.9961 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.3484 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -1.2057 1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 2.6908 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -3.0266 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -1.6663 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 1.9934 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 0.9113 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 -3.3111 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -2.4816 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 2.0438 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -1.1586 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 1.0737 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 2.8744 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 1.5966 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 1.0666 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
65
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3012 -0.4282 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.9011 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.6513 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 1.8564 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.6240 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -0.3885 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.7301 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -2.0598 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 0.4062 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -2.2434 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -1.6381 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.5957 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 0.7416 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -3.1024 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.3977 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 2.8573 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 0.5839 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 2.7338 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -0.0776 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 0.2684 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 1.7076 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
66
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9752 -1.2397 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 1.4415 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -0.5175 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 0.7298 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 2.0553 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -0.6949 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.6794 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -1.4358 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 1.2147 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -2.8822 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.6434 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 1.4030 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.1900 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -3.2200 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -2.3444 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.5115 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.9357 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 1.4108 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 2.8855 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 2.3814 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.3092 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
67
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2487 -0.7738 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.2700 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -0.0285 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 1.0605 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 0.4269 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -0.5503 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.3622 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -1.8966 1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 2.0189 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -1.5332 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -1.4621 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 1.0719 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 0.3566 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.0534 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -1.6336 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.9451 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -0.4132 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 1.5404 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 0.9563 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -0.6123 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 0.6055 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
68
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3633 -0.3956 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.7579 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 0.8984 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.9885 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 0.4591 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -0.5626 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 0.4886 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -2.5800 0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 1.8701 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -2.4792 -1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -2.0151 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 0.9454 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 0.2824 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -3.1504 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -1.1224 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 2.5253 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 1.1402 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 2.9672 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 0.9664 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 0.9329 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -0.5915 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
69
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9906 -1.1603 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.3103 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -0.4286 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.8364 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.9220 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.7102 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 0.5581 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -1.1015 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 1.0226 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -2.8219 1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -1.4708 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 1.3135 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.0376 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 -3.3219 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -2.2072 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 2.1592 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -0.6962 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.4966 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 2.6611 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 2.4541 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 1.1714 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
70
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3403 -0.4067 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 1.9667 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.7983 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.9953 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 0.6132 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 -0.4814 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.7059 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -2.1333 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 0.9993 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -2.7470 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -1.8520 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 0.8025 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 0.5373 0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -3.7074 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -1.3043 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 2.8414 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.9572 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 2.8930 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.1612 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.5998 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 0.6057 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
71
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1691 -0.6938 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 0.7434 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 0.1892 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 0.7132 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 0.7094 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -0.5553 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 0.0697 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -2.0086 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 1.7976 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -0.6831 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -1.0840 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 0.9882 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -0.0360 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -1.2438 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.2650 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.0155 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 0.1438 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.1570 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -0.3033 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 0.9091 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 1.4870 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
72
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2068 -0.2724 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 1.8100 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 0.9418 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.0087 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 0.4057 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.4882 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 0.5565 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -2.0037 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 1.0336 -1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -2.5210 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -1.7095 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 0.6697 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 0.2994 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -3.2891 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -0.8775 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 2.6460 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 1.1400 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 3.0536 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -0.0700 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.0036 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 1.3293 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
73
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9994 -1.0770 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.1756 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.5834 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 0.6496 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.7746 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.4691 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 0.5636 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -0.8067 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -0.2369 -0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -1.8941 2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -1.1257 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 0.7897 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 1.3990 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -2.1222 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -2.0160 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 2.1341 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.8958 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 1.1429 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 1.8438 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 1.3323 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 2.7767 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
74
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2605 -0.3118 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 1.9301 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 0.8912 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 2.0129 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 1.1496 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -0.4313 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.7980 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -2.3081 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -0.0659 -1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -2.4588 -1.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.8827 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 0.5438 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 0.9260 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -3.3987 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -1.1865 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 2.9193 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.7532 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 2.9746 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 0.7033 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 2.2600 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 0.9927 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
75
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2056 -0.3141 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 1.6696 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 1.0131 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.9745 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.1545 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.6066 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 0.4101 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.4215 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 1.5398 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.9940 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -2.0137 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 1.0904 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 0.2389 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -3.8146 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.0759 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 2.4131 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 1.3318 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 3.0217 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.9064 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 2.2655 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 0.5208 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
76
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4398 -0.3521 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 1.6350 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.8810 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 1.9318 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 0.2715 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.5513 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 0.4103 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -1.9818 1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 1.9750 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -2.8778 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -1.7764 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 0.9870 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 0.1728 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -3.6353 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -1.0158 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 2.3311 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 1.0412 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.9417 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.0901 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -0.6723 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 1.0151 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
77
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0885 -1.0788 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 1.0895 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -0.4522 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 0.5394 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 2.1607 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.6820 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 0.4312 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -1.7341 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.1870 -1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -1.2205 2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -1.3054 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 1.0742 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 1.0480 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -1.4977 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -1.8759 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 2.0198 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.8679 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 0.9953 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 1.9078 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 2.3483 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 3.1022 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
78
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0103 -1.1845 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 1.2943 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 -0.4349 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.7308 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.4646 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -0.8233 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 0.5249 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -1.6188 1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 1.3927 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -3.0499 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -1.7854 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 1.6563 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 1.1213 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.7326 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -2.0926 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 2.2987 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -0.8670 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 1.4877 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 3.4742 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 2.5704 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 1.9612 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
79
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1592 -1.2053 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.0794 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -0.5657 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 0.5585 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 2.0343 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.6681 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 0.4202 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -1.7880 2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 0.2450 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -1.0019 1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -1.2017 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.9895 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 1.1006 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.0640 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -2.0102 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 1.8561 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 -0.9960 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 1.0700 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 1.9586 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 1.8987 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 3.0448 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
80
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2662 -0.3217 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 1.7796 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.8799 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.9482 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 0.0560 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.3866 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 0.7307 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -2.0760 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 0.9856 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -2.4803 -1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -1.6375 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 0.6483 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 0.6793 0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -3.3212 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.0941 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 2.6010 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.0300 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 2.7994 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.0569 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 0.4079 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 0.4817 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
81
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0870 -1.2061 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 1.1173 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -0.7207 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 0.4044 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 1.6204 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.6324 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.4956 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -1.1157 2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 0.5513 -1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -1.6169 1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -1.2245 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 1.1053 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.2674 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -1.8385 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.9789 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 2.0570 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -1.3404 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.8272 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 2.3845 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 0.7589 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 2.2093 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
82
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9494 -1.2854 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.2365 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -0.7028 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.6088 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 1.4662 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -0.5876 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 0.5487 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -2.2289 1.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 0.1827 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.2959 2.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -1.1166 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.8727 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 1.3041 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -0.7391 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.2595 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 2.1645 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.2743 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 1.1562 -2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 2.4662 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 1.5737 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 0.9948 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
83
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1969 -0.3685 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.4369 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 0.0833 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 0.4244 -2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.4198 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -0.3725 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 0.0831 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -0.8780 1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 1.7679 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -1.3497 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -0.8934 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 0.8301 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.0725 -0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -1.3785 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.6716 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 0.8713 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 0.0648 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.7527 -2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 0.3161 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 1.2144 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -0.3790 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
84
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1169 -0.3967 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 2.0725 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 0.7233 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.9909 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 0.4148 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -0.2859 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.9589 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -1.9276 -0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.0762 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.5485 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -1.5859 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 0.4650 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.9342 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -3.3340 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -1.4455 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 3.0503 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.6336 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 2.8232 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -0.4783 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 0.5649 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 1.2860 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
85
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3232 -0.2913 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.8377 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.0051 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.0568 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 0.7682 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -0.6799 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.4641 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -2.2018 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 1.6470 1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -3.1589 -0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -2.0129 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.9769 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 0.3575 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -3.7812 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -1.1225 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 2.6429 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.1769 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 3.0193 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.2813 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 1.2185 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 1.2564 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
86
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3524 -0.2537 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 2.0171 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.9722 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 2.1193 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 1.0707 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.3855 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 0.8039 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -1.9225 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.2503 -1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.7641 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -1.7351 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 0.3959 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 0.8163 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -3.6471 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -1.1004 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 2.8748 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 0.9601 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 3.0560 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 0.5326 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 2.0465 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 1.0533 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
87
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9948 -1.2495 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 1.4730 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -0.4582 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.9252 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.7157 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.6826 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 0.7162 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -1.1521 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 0.5430 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -2.7929 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.5349 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 1.2424 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 1.6027 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -3.1549 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -2.2941 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 2.5549 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -0.7257 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 1.4619 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 2.5935 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 1.6806 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 0.8622 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
88
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8764 -1.3555 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 1.0218 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.5799 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.6126 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 2.3419 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -0.9623 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.2031 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -1.5309 1.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 2.5731 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -2.8585 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -1.7683 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 1.8449 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 0.5604 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -3.4404 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -2.3227 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.8085 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.9992 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 1.2047 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 3.2672 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 2.5312 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.7057 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
89
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1817 -0.2985 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 1.9710 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 0.8529 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 2.0279 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 0.7835 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.4194 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.8122 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -2.1918 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 0.2932 1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -2.7816 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.8558 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.7708 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.9257 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -3.6784 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -1.1852 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 2.9096 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.7933 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.9976 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 1.3867 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 1.2564 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -0.2240 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
90
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0955 -0.3185 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 1.8261 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.8141 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 1.9650 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 0.6978 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -0.4615 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 0.6785 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.2539 0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.8663 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -2.6361 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -1.8199 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 0.7130 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.7135 0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -3.4860 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -1.1853 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 2.7179 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 0.8602 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 2.9312 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 1.2709 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 1.0313 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -0.3828 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
91
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0201 -1.1087 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 0.9081 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.4201 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 0.6251 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 2.1805 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -0.7474 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 0.3384 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.9696 2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 0.2434 -1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -0.8492 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 -1.2717 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.0719 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 0.9722 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.8663 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -2.0743 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.7825 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -0.6995 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 1.1337 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 2.2078 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 1.9986 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 3.1912 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
92
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2814 -0.2714 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 1.8062 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 0.8598 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.8587 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.9829 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.4470 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 0.6487 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -2.1382 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 0.8704 1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -2.6774 0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.8100 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 0.7154 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.3977 -0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -3.4959 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -1.1051 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 2.6573 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 1.0410 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 2.5599 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 0.1758 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 0.7299 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 1.9985 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
93
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9120 -1.3148 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 1.5252 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -0.4739 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.8588 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 1.9342 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -0.7274 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 0.7036 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -1.0917 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 0.7103 -1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.8266 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -1.5462 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 1.3161 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 1.2868 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -3.2957 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -2.3854 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 2.5477 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.0806 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.4947 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 1.1140 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 2.6066 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 2.3840 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
94
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2510 -0.3536 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 1.8739 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.9427 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.0377 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 0.8326 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -0.6110 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 0.5462 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -2.2751 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 1.2752 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -2.9379 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -2.0311 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.8797 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.5507 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -3.7368 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -1.0396 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 2.6391 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 0.9996 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 3.0532 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -0.0629 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 1.5888 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 1.2680 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
95
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3411 -0.4989 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 1.8498 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.7640 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 1.9399 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 0.3328 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -0.5229 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 0.6156 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -2.1247 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 1.4052 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -2.6772 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.8480 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 0.9351 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 0.6013 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -3.5555 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.5013 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.6944 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.9500 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 2.9111 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 1.0155 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.6542 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 0.0065 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
96
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9594 -1.0022 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 1.3067 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.5754 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 0.6047 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 1.5880 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.3440 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 0.7278 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -0.5058 2.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -0.3220 -0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -2.2624 1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 -1.0019 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 0.7668 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 1.3349 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -2.3138 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -1.8668 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 2.1292 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -1.2386 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.9412 -2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 2.2551 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 2.3577 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 0.9313 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
97
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3985 -0.4249 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 1.8535 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 0.8422 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 1.9965 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.1809 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.5179 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.6022 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -2.0123 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 1.5015 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -2.7973 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -1.7656 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 0.8048 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 0.5140 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -3.6702 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -1.4544 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.7744 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.8939 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 3.0130 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 0.7605 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 0.3911 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -0.9091 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
98
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3644 -0.3655 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 1.9239 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.8236 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 1.9341 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -0.2359 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -0.3168 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.7559 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -1.9139 0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.9843 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -2.5417 1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -1.6879 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.6265 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.8547 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -3.4444 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -1.2982 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7020 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.7551 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 2.8442 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -0.3957 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 0.3553 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -1.1856 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
rmd17_aspirin
99
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7301 -1.3177 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 1.4994 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -0.5364 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.9123 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.8687 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -0.6973 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 0.6574 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -1.1098 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 0.9437 -1.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -2.8557 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -1.5143 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 1.2946 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.1991 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -3.2858 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -2.4255 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 2.5395 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -1.0390 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 1.5842 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 2.6769 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.8341 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 2.2355 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 4 2 2 0 6 1 1 0 7 6 2 0 7 2 1 0 11 10 1 0 11 8 2 0 11 6 1 0 12 9 2 0 12 5 1 0 13 12 1 0 13 7 1 0 14 10 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 M END
End of preview. Expand in Data Studio

3DCS Trajectory Frames

This dataset stores per-frame MolBlocks for trajectory data.

  • Fields: mol_type, frame_idx, mol_block
  • Source: 3DCS benchmark
Downloads last month
5
Size of downloaded dataset files:
346 MB
Size of the auto-converted Parquet files:
346 MB
Number of rows:
999,988