mol_type
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int32
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806
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rmd17_aspirin
1,200
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1990 -0.8070 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.6916 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.3512 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 0.3802 -2.0866 C 0 0 0 0...
rmd17_aspirin
1,201
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2178 -1.0223 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.0952 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -0.6018 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 0.4022 -2.1543 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3370 -0.3821 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 1.9172 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.7944 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 1.9272 0.1430 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3434 -0.3118 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 1.8902 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 0.8765 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 1.9963 0.1531 C 0 0 0 0...
rmd17_aspirin
1,204
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0372 -1.0415 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 1.1494 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -0.6614 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 0.5438 -1.9854 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9982 -1.1302 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 0.9455 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.3704 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 0.6402 -2.0000 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9837 -1.1362 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 1.0038 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.8491 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 0.3517 -2.1908 C 0 0 0 0...
rmd17_aspirin
1,207
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1314 -1.0400 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 1.1219 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -0.5209 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 0.5260 -2.3200 C 0 0 0 0...
rmd17_aspirin
1,208
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8067 -1.2935 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 1.1096 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -0.7646 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 0.4515 -2.3010 C 0 0 0 0...
rmd17_aspirin
1,209
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0609 -0.2608 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 1.6334 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 0.9146 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.8813 -0.6601 C 0 0 0 0...
rmd17_aspirin
1,210
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3502 -0.4049 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 0.5024 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 0.0539 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 0.4889 -2.1287 C 0 0 0 0...
rmd17_aspirin
1,211
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1992 -1.0401 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 0.9743 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -0.4711 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 0.4540 -2.2386 C 0 0 0 0...
rmd17_aspirin
1,212
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9953 -1.3540 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 1.1949 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -0.6080 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 0.5990 -1.4584 C 0 0 0 0...
rmd17_aspirin
1,213
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3003 -0.4088 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 1.8608 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 0.8365 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 1.9996 0.2709 C 0 0 0 0...
rmd17_aspirin
1,214
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1326 -1.0023 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 0.8825 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5557 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 0.4028 -2.2585 C 0 0 0 0...
rmd17_aspirin
1,215
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9178 -1.2093 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 1.1314 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -0.5919 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.5512 -2.1729 C 0 0 0 0...
rmd17_aspirin
1,216
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9263 -1.2879 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 1.2514 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -0.5983 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 0.6240 -1.9588 C 0 0 0 0...
rmd17_aspirin
1,217
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3583 -0.3077 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 1.7174 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.8462 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.9105 0.6863 C 0 0 0 0...
rmd17_aspirin
1,218
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0325 -1.0929 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 1.0306 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -0.5757 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 0.4599 -1.9928 C 0 0 0 0...
rmd17_aspirin
1,219
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3096 -0.4184 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 2.0240 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 0.7988 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 1.9620 0.1308 C 0 0 0 0...
rmd17_aspirin
1,220
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2223 -0.8356 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 0.6982 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -0.4759 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 0.2700 -2.2519 C 0 0 0 0...
rmd17_aspirin
1,221
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9830 -1.2220 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 0.7872 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -0.7166 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 0.3168 -2.1651 C 0 0 0 0...
rmd17_aspirin
1,222
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7547 -1.4239 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 0.8816 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.6097 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.4635 -2.2675 C 0 0 0 0...
rmd17_aspirin
1,223
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3675 -0.5044 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 1.8985 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 0.7581 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.9303 0.2397 C 0 0 0 0...
rmd17_aspirin
1,224
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3439 -0.2922 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 1.8880 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.9359 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 2.1140 0.1793 C 0 0 0 0...
rmd17_aspirin
1,225
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2751 -0.3925 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 1.7666 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 0.8246 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 1.9512 -0.1048 C 0 0 0 0...
rmd17_aspirin
1,226
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3963 -0.3273 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.7951 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.8367 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 1.9069 -0.7448 C 0 0 0 0...
rmd17_aspirin
1,227
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2184 -0.9714 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 0.8126 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -0.4348 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 0.4418 -2.0552 C 0 0 0 0...
rmd17_aspirin
1,228
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3368 -0.2872 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 1.8683 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.9253 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 1.9987 -0.6446 C 0 0 0 0...
rmd17_aspirin
1,229
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3365 -0.7243 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 0.7311 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -0.1297 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 0.6843 -1.9827 C 0 0 0 0...
rmd17_aspirin
1,230
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2109 -1.0750 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.6907 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -0.5522 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 0.2359 -2.1509 C 0 0 0 0...
rmd17_aspirin
1,231
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0221 -0.9965 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 1.0513 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -0.6428 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 0.3867 -2.2997 C 0 0 0 0...
rmd17_aspirin
1,232
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8801 -1.1508 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.2038 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 -0.5262 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.6351 -2.0994 C 0 0 0 0...
rmd17_aspirin
1,233
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1991 -1.0852 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 1.0974 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.3906 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 0.7180 -1.7601 C 0 0 0 0...
rmd17_aspirin
1,234
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0990 -1.2608 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 1.3926 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -0.6001 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 0.7434 -1.1918 C 0 0 0 0...
rmd17_aspirin
1,235
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1487 -0.9965 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 0.9089 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -0.5488 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 0.4351 -2.2237 C 0 0 0 0...
rmd17_aspirin
1,236
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0597 -0.9825 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.2863 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -0.3362 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.7627 -1.9557 C 0 0 0 0...
rmd17_aspirin
1,237
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2234 -0.0905 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 1.7270 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 0.8550 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 1.7307 1.1337 C 0 0 0 0...
rmd17_aspirin
1,238
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8822 -1.2748 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 1.4012 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -0.4284 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.8746 -1.3449 C 0 0 0 0...
rmd17_aspirin
1,239
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2167 -0.3520 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 1.7909 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 0.8432 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 1.8673 -0.5750 C 0 0 0 0...
rmd17_aspirin
1,240
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2115 -0.4760 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 1.8692 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.6988 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 1.9327 0.1066 C 0 0 0 0...
rmd17_aspirin
1,241
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9956 -1.2358 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 1.1934 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -0.7407 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 0.4553 -2.2276 C 0 0 0 0...
rmd17_aspirin
1,242
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1801 -0.2430 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 1.6673 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.9480 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 1.8173 0.7595 C 0 0 0 0...
rmd17_aspirin
1,243
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2420 -0.4420 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 1.8657 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 0.7377 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.8900 0.0737 C 0 0 0 0...
rmd17_aspirin
1,244
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1379 -0.9407 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 1.0611 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -0.3734 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 0.6287 -2.0483 C 0 0 0 0...
rmd17_aspirin
1,245
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9977 -1.2120 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 1.1109 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.6809 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.6480 -2.0449 C 0 0 0 0...
rmd17_aspirin
1,246
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9965 -1.0281 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 1.1033 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.7336 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.3648 -2.1254 C 0 0 0 0...
rmd17_aspirin
1,247
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2691 -0.2989 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.9224 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 0.9035 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 2.0816 0.4269 C 0 0 0 0...
rmd17_aspirin
1,248
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1992 -1.1216 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 0.8541 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -0.6425 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 0.4275 -2.3460 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2898 -0.4180 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 1.8697 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 0.7716 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.8913 0.2363 C 0 0 0 0...
rmd17_aspirin
1,250
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3175 -0.2872 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 1.9054 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.9385 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.0663 -0.0436 C 0 0 0 0...
rmd17_aspirin
1,251
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0521 0.3472 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 0.9462 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 1.4404 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 1.6560 -1.0089 C 0 0 0 0...
rmd17_aspirin
1,252
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0208 -1.0155 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 1.0383 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -0.6717 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 0.4413 -2.1602 C 0 0 0 0...
rmd17_aspirin
1,253
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1660 -0.8614 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 1.0283 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -0.4811 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.5007 -2.1636 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3018 -0.2229 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.0038 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 1.0420 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 2.0970 -0.4440 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2167 -0.3572 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 2.0423 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 0.7552 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 1.9576 0.2496 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2356 -0.6484 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 0.5058 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.0991 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.6147 -2.1451 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8576 -1.1222 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.1550 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -0.5913 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6559 -2.1323 C 0 0 0 0...
rmd17_aspirin
1,258
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2339 -0.4469 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.8410 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 0.7324 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 1.8973 0.0936 C 0 0 0 0...
rmd17_aspirin
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RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3305 -0.2835 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 1.8264 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 0.7752 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.7742 1.0313 C 0 0 0 0...
rmd17_aspirin
1,260
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3229 -0.5497 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 1.6976 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 0.7710 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 1.8674 0.0410 C 0 0 0 0...
rmd17_aspirin
1,261
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1186 0.1376 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.2220 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 1.0690 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 1.6926 -1.0720 C 0 0 0 0...
rmd17_aspirin
1,262
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3534 -0.3630 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 2.0091 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 0.8725 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 1.9260 -0.2726 C 0 0 0 0...
rmd17_aspirin
1,263
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2826 -0.3263 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.1109 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.8700 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 2.0582 0.4226 C 0 0 0 0...
rmd17_aspirin
1,264
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2506 0.2011 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.2465 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 1.3493 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.7551 -1.1097 C 0 0 0 0...
rmd17_aspirin
1,265
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0239 -1.3095 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 1.1797 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -0.5149 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 0.7541 -1.2724 C 0 0 0 0...
rmd17_aspirin
1,266
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1656 -0.9312 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.0193 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -0.4951 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 0.4518 -2.1664 C 0 0 0 0...
rmd17_aspirin
1,267
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8979 -1.3271 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 1.2712 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -0.5010 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 0.7243 -1.3481 C 0 0 0 0...
rmd17_aspirin
1,268
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2850 -0.4362 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 1.8562 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.7714 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 1.9174 0.3461 C 0 0 0 0...
rmd17_aspirin
1,269
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8397 -1.0815 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 1.1152 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -0.4629 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 0.7861 -1.8835 C 0 0 0 0...
rmd17_aspirin
1,270
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0904 -1.1451 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 1.0363 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -0.6058 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 0.3909 -2.1603 C 0 0 0 0...
rmd17_aspirin
1,271
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2984 -0.4727 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.8452 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.8894 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 1.9902 0.1311 C 0 0 0 0...
rmd17_aspirin
1,272
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3207 0.0269 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 1.4839 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 1.1653 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.8704 -0.8372 C 0 0 0 0...
rmd17_aspirin
1,273
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.4145 -0.5043 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 1.8598 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 0.7276 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 1.8938 -0.1395 C 0 0 0 0...
rmd17_aspirin
1,274
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3717 -0.3962 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.8163 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 0.8385 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 1.9905 0.3490 C 0 0 0 0...
rmd17_aspirin
1,275
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2430 -0.9826 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 0.8068 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -0.3813 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 0.4799 -2.0284 C 0 0 0 0...
rmd17_aspirin
1,276
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9796 -1.2814 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.4519 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -0.4183 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 0.9032 -1.0745 C 0 0 0 0...
rmd17_aspirin
1,277
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7415 -1.3598 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 0.7934 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -0.9306 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 0.2008 -2.4156 C 0 0 0 0...
rmd17_aspirin
1,278
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0437 -1.2017 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 1.0564 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -0.3821 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.7086 -1.3997 C 0 0 0 0...
rmd17_aspirin
1,279
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1829 -0.1948 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 1.7982 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.9103 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 1.8724 0.8425 C 0 0 0 0...
rmd17_aspirin
1,280
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9178 -1.3148 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 1.3139 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -0.6777 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 0.6162 -1.6048 C 0 0 0 0...
rmd17_aspirin
1,281
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3040 -0.3485 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 1.9165 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.9582 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 2.0799 -0.5359 C 0 0 0 0...
rmd17_aspirin
1,282
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0596 -1.0214 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 1.0940 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -0.6478 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 0.4001 -2.2822 C 0 0 0 0...
rmd17_aspirin
1,283
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0608 -1.0707 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 0.9998 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -0.7255 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.3785 -2.2532 C 0 0 0 0...
rmd17_aspirin
1,284
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7111 -1.3175 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 1.5533 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -0.5631 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.8025 -0.8566 C 0 0 0 0...
rmd17_aspirin
1,285
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2745 -0.3448 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 1.8000 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.9243 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.0768 0.0522 C 0 0 0 0...
rmd17_aspirin
1,286
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9797 -1.0381 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.2681 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.5606 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 0.6098 -2.2421 C 0 0 0 0...
rmd17_aspirin
1,287
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8028 -1.3376 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 1.2775 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -0.7745 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 0.5638 -2.1488 C 0 0 0 0...
rmd17_aspirin
1,288
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1317 -0.8987 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 1.4165 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -0.1320 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.0777 -1.7557 C 0 0 0 0...
rmd17_aspirin
1,289
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9576 -1.1251 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 1.2336 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.5156 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 0.5880 -2.1545 C 0 0 0 0...
rmd17_aspirin
1,290
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8722 -1.3035 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 1.4433 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -0.5626 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.8530 -1.0466 C 0 0 0 0...
rmd17_aspirin
1,291
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6271 -1.3885 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 1.4685 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.6650 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.7738 -1.3591 C 0 0 0 0...
rmd17_aspirin
1,292
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3142 -0.4486 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 2.0121 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 0.7130 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 1.9621 0.3842 C 0 0 0 0...
rmd17_aspirin
1,293
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2298 -0.3145 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 1.8335 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 0.9365 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 2.0196 0.5075 C 0 0 0 0...
rmd17_aspirin
1,294
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3734 -0.5253 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 1.4438 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 0.6122 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 1.5833 -1.3298 C 0 0 0 0...
rmd17_aspirin
1,295
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3685 -0.1130 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.2495 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 1.0402 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 1.6892 -1.2069 C 0 0 0 0...
rmd17_aspirin
1,296
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0794 -1.0872 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 0.8334 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.4638 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.4244 -2.2142 C 0 0 0 0...
rmd17_aspirin
1,297
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8165 -1.2776 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 1.4881 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -0.5510 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 0.8297 -1.3015 C 0 0 0 0...
rmd17_aspirin
1,298
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8494 -1.0637 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.8444 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -0.7669 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 0.1707 -2.2673 C 0 0 0 0...
rmd17_aspirin
1,299
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3080 -0.3340 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 2.0230 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 0.8753 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 2.0565 0.0679 C 0 0 0 0...