69820966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 4 21 4 22 10 23 5 6 7 10 8 14 15 9 11 9 16 17 12 13 18 13 19 20 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.6217 1.3473 -1.1329 1.2952 -0.1098 2.3654 -0.2932 2.0944 0.8641 -1.2398 -1.5883 -2.525 -2.6989 3.3563 2.4358 2.9348 0.7029 -1.7456 -3.4023 -3.6999 2.5869 2.2732 -2.0212 1.0721 1.9569 2.3768 0.7633 0.1828 -0.2114 -1.2143 -1.6485 -2.1116 1.0166 -1.7493 0.4735 -0.9069 0.0601 -0.1343 -2.3362 -3.1621 -2.8248 1.115 -1.3285 1.1438 2.1184 2.7723 1.3946 -0.7502 -0.0372 0.0353 -0.0231 -0.5001 0.0272 -0.1684 0.0838 -0.049 0.0381 -0.047 -0.0041 -0.1153 -1.5936 -0.1622 0.2997 0.0778 -0.066 0.0031 1.4762 -0.9976 -0.0503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429622600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.1295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18265900331205382487 11206711 2 18337677403733450711 12423570 1 10535571381758763594 12524768 44 18337669836127616747 13380535 220 18193001417403563310 161256 15 18413951693551740307 16945 1 18409735023451602111 193761 8 18338237063636297845 19973954 147 18409733949857406215 20511035 2 18343015575704586575 21040471 1 18051693544633174354 21501502 16 18339082592431183543 22802520 49 17764903520387496774 2334 1 18122627416302265679 23552423 10 18335142024451361831 23559900 14 17766840529791897518 241688 4 18191867829473612328 2748010 2 18267024044968694191 2897 32 18337114453669259214 5084963 1 18343308080009490267 5255222 1 18339923710268126649 528886 8 18337675329158751210 53812653 166 18342453716741326346 66348 1 18266177227725798135 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 249.93 3.42 2.39 0.77 0.66 0.22 -0.13 -0.43 0.16 -0.13 0.06 -0.26 0.17 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 543.309 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 134.2 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.68 10 0.08 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.4 22 0.4 23 0.45 3 -0.53 4 0.7 5 -0.14 6 0.14 7 0.03 8 -0.29 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings 6 5 7 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 12