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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18260832571324885417 11331351 85 16812891025581188202 12422481 6 13046205213721040146 12633046 712 17775002371184547153 1361 2 18124318470124460780 13617811 41 18123458638814134135 13690498 29 18201998884906522599 14664723 55 17911802371775486609 15082195 135 18342729749746968621 15361156 5 18041298598975737964 16708801 149 17604440694609553956 19053607 189 18334858372665763084 19304144 158 18270390707140268552 21223535 225 17967814912375407020 23559900 14 18059285470469957874 2838139 119 18114462361803794440 44317340 157 18340499910533279370 5265222 85 18343017805515468695 5951187 136 18040155107236421184 6036956 94 17247533885821065380 77296 10 18341058470813931236 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 698.35 18.59 4.68 2.57 1.92 1.33 2.46 8.45 -10.61 -1.76 -2.83 -0.22 -0.62 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1479.389 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.5 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 31 25 9 34 5 15 23 14 28 13 30 27 19 8 4 6 18 26 11 20 2 7 3 33 22 29 10 24 21 16 17 32 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 0.36 16 0.36 17 0.57 18 0.3 2 -0.57 21 0.57 22 0.57 23 0.33 25 0.12 26 0.31 27 0.27 28 -0.15 3 -0.57 30 -0.15 31 0.16 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 5 -0.73 56 0.37 58 0.37 6 -0.55 62 0.36 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.9 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 5 4 16 18 19 20 rings 6 29 32 33 34 35 36 rings 6 8 25 26 28 30 31 rings 6 9 11 12 13 14 15 rings 36 3 3 0 0 0 0 0 1 6