mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 100 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3690 -0.3685 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 1.6136 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 0.8353 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 1.9328 0.7434 C 0 0 0 0... |
rmd17_aspirin | 101 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1720 -0.3948 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 1.8285 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 0.8545 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 1.9778 -0.0263 C 0 0 0 0... |
rmd17_aspirin | 102 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1253 -1.0574 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 1.1521 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -0.3986 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.7337 -1.8160 C 0 0 0 0... |
rmd17_aspirin | 103 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0766 -1.1181 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 0.8800 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -0.6234 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 0.3784 -2.2490 C 0 0 0 0... |
rmd17_aspirin | 104 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2887 -0.4768 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 1.7300 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 0.6706 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 1.8061 -0.5493 C 0 0 0 0... |
rmd17_aspirin | 105 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2163 -0.3772 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 1.7721 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 0.8655 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 2.0326 0.2959 C 0 0 0 0... |
rmd17_aspirin | 106 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9321 -1.0714 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 1.1863 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -0.7291 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 0.4799 -2.1641 C 0 0 0 0... |
rmd17_aspirin | 107 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3580 -0.4012 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 1.7481 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 0.8356 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 1.9566 -0.0931 C 0 0 0 0... |
rmd17_aspirin | 108 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2857 -0.3693 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 1.7462 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 0.9994 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 1.9443 0.3587 C 0 0 0 0... |
rmd17_aspirin | 109 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2068 -0.2535 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 1.9284 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 0.8539 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.9003 0.5320 C 0 0 0 0... |
rmd17_aspirin | 110 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2157 -0.3933 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 2.0013 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 0.8006 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 1.9263 0.3600 C 0 0 0 0... |
rmd17_aspirin | 111 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2314 -0.2858 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 1.9166 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 0.9223 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 1.9561 -0.4374 C 0 0 0 0... |
rmd17_aspirin | 112 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2699 -0.3939 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 1.8703 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 0.7858 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 1.9442 -0.4527 C 0 0 0 0... |
rmd17_aspirin | 113 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1761 -0.2577 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.6216 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 0.7995 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 1.7477 -0.7226 C 0 0 0 0... |
rmd17_aspirin | 114 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5396 -1.7221 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 1.1037 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -0.9279 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 0.4825 -1.8939 C 0 0 0 0... |
rmd17_aspirin | 115 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6778 -1.2454 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 1.5486 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -0.4687 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 0.9330 -1.0666 C 0 0 0 0... |
rmd17_aspirin | 116 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9930 -1.1096 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 1.2547 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.5833 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 0.5154 -2.1022 C 0 0 0 0... |
rmd17_aspirin | 117 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1334 -1.0314 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 1.2297 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -0.4363 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 0.7065 -2.1137 C 0 0 0 0... |
rmd17_aspirin | 118 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3683 -0.4251 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 1.9948 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 0.7384 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 1.9786 0.4122 C 0 0 0 0... |
rmd17_aspirin | 119 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2400 -0.9357 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 0.9588 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -0.2517 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 0.7847 -2.0194 C 0 0 0 0... |
rmd17_aspirin | 120 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3057 -0.5407 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 1.8376 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 0.6709 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 1.9006 -0.2065 C 0 0 0 0... |
rmd17_aspirin | 121 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1081 -0.2579 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7541 2.0307 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 1.0357 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 2.1230 0.1589 C 0 0 0 0... |
rmd17_aspirin | 122 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0705 -0.9793 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 1.3439 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 -0.4281 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 0.7576 -1.8776 C 0 0 0 0... |
rmd17_aspirin | 123 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5987 -1.4172 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 1.0582 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -0.9319 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 0.2988 -2.4558 C 0 0 0 0... |
rmd17_aspirin | 124 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5864 -1.5228 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 1.0670 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -0.9073 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 0.3077 -2.2975 C 0 0 0 0... |
rmd17_aspirin | 125 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5443 -1.4127 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 1.0454 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 -1.1506 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 0.1383 -2.4667 C 0 0 0 0... |
rmd17_aspirin | 126 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2972 -0.3561 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 1.7861 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 0.8732 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 1.9412 -0.6115 C 0 0 0 0... |
rmd17_aspirin | 127 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6493 -1.2071 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 0.9178 -2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -0.8580 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 0.1080 -2.5555 C 0 0 0 0... |
rmd17_aspirin | 128 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3863 -0.1592 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 1.0117 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 0.7469 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 1.2883 -1.5997 C 0 0 0 0... |
rmd17_aspirin | 129 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3329 -0.4855 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 1.6444 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 0.7586 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 1.8431 0.0923 C 0 0 0 0... |
rmd17_aspirin | 130 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8606 -1.1531 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 1.1391 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -0.8299 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 0.4360 -2.1576 C 0 0 0 0... |
rmd17_aspirin | 131 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2811 -0.4530 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 1.9326 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 0.7939 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 1.9634 0.0602 C 0 0 0 0... |
rmd17_aspirin | 132 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2304 -1.0493 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.0363 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -0.5783 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 0.5032 -1.9520 C 0 0 0 0... |
rmd17_aspirin | 133 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0313 -1.1661 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 1.3030 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 -0.3776 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 0.8228 -1.4458 C 0 0 0 0... |
rmd17_aspirin | 134 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3142 -0.3901 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 1.8986 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 0.8145 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 2.0426 -0.2200 C 0 0 0 0... |
rmd17_aspirin | 135 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6693 -1.4197 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 1.0080 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -0.7003 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 0.5809 -2.1883 C 0 0 0 0... |
rmd17_aspirin | 136 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2294 -0.8579 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 0.4254 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -0.5304 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 0.1792 -2.3188 C 0 0 0 0... |
rmd17_aspirin | 137 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3511 -0.4649 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 1.8357 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 0.8218 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 1.8988 0.1215 C 0 0 0 0... |
rmd17_aspirin | 138 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9951 -1.1622 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 1.2458 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -0.6046 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.5939 -2.1270 C 0 0 0 0... |
rmd17_aspirin | 139 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9440 -1.1844 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 1.3497 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 -0.5126 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 0.7283 -2.1224 C 0 0 0 0... |
rmd17_aspirin | 140 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9041 -1.2064 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 1.2657 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -0.4938 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 0.7476 -1.7109 C 0 0 0 0... |
rmd17_aspirin | 141 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2792 -0.3941 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.0415 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 0.7989 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 2.0651 0.0478 C 0 0 0 0... |
rmd17_aspirin | 142 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0237 -1.3186 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 1.2418 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -0.5758 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 0.7096 -1.1668 C 0 0 0 0... |
rmd17_aspirin | 143 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8429 -1.3787 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 1.3640 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 -0.5475 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 0.8304 -1.2604 C 0 0 0 0... |
rmd17_aspirin | 144 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9430 -1.1793 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 1.3676 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -0.5258 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 0.7277 -2.1296 C 0 0 0 0... |
rmd17_aspirin | 145 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0585 -1.1237 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6102 0.9219 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 -0.5819 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 0.2823 -2.2858 C 0 0 0 0... |
rmd17_aspirin | 146 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3048 -0.1280 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 0.3305 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 0.2587 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 0.3583 -1.9550 C 0 0 0 0... |
rmd17_aspirin | 147 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2806 -0.3047 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 1.7280 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 0.9628 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0609 1.9851 0.6362 C 0 0 0 0... |
rmd17_aspirin | 148 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3279 -0.3150 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 1.8526 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 0.9454 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 2.0614 0.3661 C 0 0 0 0... |
rmd17_aspirin | 149 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8378 -1.1465 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 1.3367 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -0.5980 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 0.6264 -2.0497 C 0 0 0 0... |
rmd17_aspirin | 150 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3631 -0.3611 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 1.8575 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 0.8015 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 1.9392 0.4225 C 0 0 0 0... |
rmd17_aspirin | 151 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0629 -1.0508 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.1517 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -0.7079 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 0.4078 -2.3225 C 0 0 0 0... |
rmd17_aspirin | 152 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7277 -1.3832 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 1.2423 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 -0.8022 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 0.4814 -2.1574 C 0 0 0 0... |
rmd17_aspirin | 153 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9380 -1.1254 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9895 1.1837 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -0.6039 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.6333 -2.0895 C 0 0 0 0... |
rmd17_aspirin | 154 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3411 -0.5050 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 1.8470 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 0.8164 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 1.9644 -0.0982 C 0 0 0 0... |
rmd17_aspirin | 155 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1084 -0.3162 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 1.6531 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.8935 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 1.8774 -0.6411 C 0 0 0 0... |
rmd17_aspirin | 156 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3870 -0.4077 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 1.9281 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 0.9128 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 2.0805 0.2546 C 0 0 0 0... |
rmd17_aspirin | 157 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1544 -0.9645 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 0.9933 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -0.5242 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 0.4255 -2.0951 C 0 0 0 0... |
rmd17_aspirin | 158 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1345 -0.8692 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 0.8505 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -0.6700 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 0.3259 -2.2152 C 0 0 0 0... |
rmd17_aspirin | 159 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3695 -0.5289 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 1.9638 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 0.6582 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 1.8274 0.0862 C 0 0 0 0... |
rmd17_aspirin | 160 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3438 -0.4972 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 1.8480 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 0.7645 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 1.9389 -0.1953 C 0 0 0 0... |
rmd17_aspirin | 161 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1083 -0.2499 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 2.0400 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.0315 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 2.1299 0.1488 C 0 0 0 0... |
rmd17_aspirin | 162 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1723 -0.3571 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 1.8249 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 0.8546 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 1.9798 -0.1941 C 0 0 0 0... |
rmd17_aspirin | 163 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2233 -0.4332 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 2.0010 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 0.7852 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 2.1193 0.0804 C 0 0 0 0... |
rmd17_aspirin | 164 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9125 -1.2532 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 1.4588 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -0.5284 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 0.8255 -1.0598 C 0 0 0 0... |
rmd17_aspirin | 165 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8795 -1.1641 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 1.2229 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -0.5259 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 0.6138 -2.0648 C 0 0 0 0... |
rmd17_aspirin | 166 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0261 -1.1077 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 0.9570 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -0.6125 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.3506 -2.1568 C 0 0 0 0... |
rmd17_aspirin | 167 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3677 -0.3089 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 1.7354 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.9588 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 1.9218 0.6465 C 0 0 0 0... |
rmd17_aspirin | 168 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3125 -0.3535 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.7847 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 0.8530 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 1.8887 -0.6453 C 0 0 0 0... |
rmd17_aspirin | 169 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8841 -1.1691 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 1.4659 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.6169 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 0.7254 -1.7077 C 0 0 0 0... |
rmd17_aspirin | 170 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.3839 -1.6166 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 1.0726 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -1.0026 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 0.3678 -2.0975 C 0 0 0 0... |
rmd17_aspirin | 171 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3694 -0.3478 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 2.0034 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 0.8684 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 2.1009 -0.2494 C 0 0 0 0... |
rmd17_aspirin | 172 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1741 -0.8996 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 1.4014 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.2851 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 0.9121 -1.8374 C 0 0 0 0... |
rmd17_aspirin | 173 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2285 -0.4266 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 2.0123 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.7872 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.0912 0.0774 C 0 0 0 0... |
rmd17_aspirin | 174 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2055 -1.0162 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 0.8687 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -0.5448 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 0.4276 -2.1041 C 0 0 0 0... |
rmd17_aspirin | 175 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1317 -0.7489 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 0.2227 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -0.3847 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 -0.0092 -2.4213 C 0 0 0 0... |
rmd17_aspirin | 176 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0162 -1.0771 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 1.0850 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -0.6196 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 0.4645 -2.1664 C 0 0 0 0... |
rmd17_aspirin | 177 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9137 -1.2905 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 1.4683 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -0.4981 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 0.8080 -0.9846 C 0 0 0 0... |
rmd17_aspirin | 178 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1835 -1.0008 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 1.0175 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -0.5612 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 0.4539 -2.2362 C 0 0 0 0... |
rmd17_aspirin | 179 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2085 -0.2959 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 1.8676 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 0.9449 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.0332 0.4393 C 0 0 0 0... |
rmd17_aspirin | 180 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8767 -1.1324 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 0.9882 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -0.8293 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 0.3246 -2.1935 C 0 0 0 0... |
rmd17_aspirin | 181 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2076 -0.9772 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 1.0140 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 -0.5768 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 0.4304 -2.0982 C 0 0 0 0... |
rmd17_aspirin | 182 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2537 -0.2498 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 1.9602 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 0.8383 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 1.9900 0.0601 C 0 0 0 0... |
rmd17_aspirin | 183 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2860 -0.2929 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 1.9515 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.9253 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.0189 -0.3032 C 0 0 0 0... |
rmd17_aspirin | 184 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2809 -0.4685 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 0.4955 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -0.1636 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 0.3740 -2.0984 C 0 0 0 0... |
rmd17_aspirin | 185 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3173 -0.8812 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 0.8210 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -0.4549 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 0.4335 -2.1140 C 0 0 0 0... |
rmd17_aspirin | 186 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9462 -1.2093 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 1.5437 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -0.4585 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 0.9735 -1.1448 C 0 0 0 0... |
rmd17_aspirin | 187 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9900 -1.0609 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 1.1252 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 -0.6020 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 0.5675 -2.1201 C 0 0 0 0... |
rmd17_aspirin | 188 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3866 -0.1539 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 1.6269 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 0.9810 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 1.9037 -0.8284 C 0 0 0 0... |
rmd17_aspirin | 189 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2568 -0.3075 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 1.8364 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.9579 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 2.0341 0.5366 C 0 0 0 0... |
rmd17_aspirin | 190 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2141 -0.9257 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0299 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 -0.4695 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.4446 -2.2366 C 0 0 0 0... |
rmd17_aspirin | 191 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3215 -0.3771 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.6627 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 0.8630 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 1.9399 -0.4700 C 0 0 0 0... |
rmd17_aspirin | 192 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6806 -1.4616 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 1.0238 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -0.8294 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 0.4664 -2.0150 C 0 0 0 0... |
rmd17_aspirin | 193 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0195 -1.1604 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 1.4456 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -0.3557 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 0.9099 -1.1115 C 0 0 0 0... |
rmd17_aspirin | 194 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3093 -0.4315 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 1.7713 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 0.7607 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 1.8866 -0.1985 C 0 0 0 0... |
rmd17_aspirin | 195 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9985 -1.0937 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 0.9535 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 -0.6179 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 0.3763 -2.1898 C 0 0 0 0... |
rmd17_aspirin | 196 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4194 -0.2866 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 1.9590 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 0.9420 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 2.0476 0.2084 C 0 0 0 0... |
rmd17_aspirin | 197 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2682 -0.7100 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 1.1935 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 0.3662 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 1.2776 -1.5537 C 0 0 0 0... |
rmd17_aspirin | 198 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0079 -1.2281 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 1.1340 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -0.7438 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 0.4692 -2.2054 C 0 0 0 0... |
rmd17_aspirin | 199 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0620 -1.1562 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 0.9315 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -0.7051 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 0.3808 -2.1332 C 0 0 0 0... |
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