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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16128653076272354361 10299344 5 18202847660047122931 10391435 84 18041560355155874546 106641 1 17346594188883353632 11115154 58 17240202102042868069 11135609 127 11963687646502144550 11386260 185 16878224277070155789 11456790 92 12751241359742006846 11719270 70 16200437969951842244 12516196 113 18411698786048274384 12592606 108 18272646888068717031 13533116 47 18412544315038020680 13540713 4 15431752992783833289 13540713 5 15624225806224671220 13617811 41 16660364771115338366 13668630 136 17821730555125309579 13673619 4 18411416198274256768 13685833 64 18334014990509427913 13782708 43 18188204279012015474 13885169 127 18336546028561359505 14251764 18 17988926691017093369 15183329 4 15357696375037016845 15198563 99 17096082481074992452 15352257 5 18412262835012241419 15475509 35 18272359838060893778 15690457 1 18201716262840935471 15716309 27 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59682541 35 15841546400930597274 6081469 158 17385721370914977326 9831232 110 17916032252967355990 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 570.71 26.15 2.1 1.64 33.86 0.83 -0.77 13.66 -0.64 -3.58 -0.07 0.94 -0.58 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1163.321 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 19 37 13 48 35 15 44 14 23 28 50 49 22 53 26 27 12 25 20 30 52 45 4 18 51 21 5 47 24 16 41 17 29 9 6 54 3 34 7 42 38 11 39 32 36 43 31 46 55 33 10 8 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.3 15 0.3 16 0.57 17 0.57 18 0.36 19 0.06 2 -0.18 20 0.62 21 0.58 22 0.12 23 -0.18 24 0.03 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.24 38 0.37 4 -0.38 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 11 20 21 22 rings 6 24 25 26 27 28 29 rings 6 8 9 12 13 14 15 rings 29 0 0 0 1 1 0 0 1 2