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1.2976 0.0319 1.1766 2.2259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C260C00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.3608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.113 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17547866603770366731 11297750 10 18200861878414304056 12660671 118 18189316031106909049 12741549 16 18261107435782685558 13617811 41 18411982464348450322 14068700 675 17988650670585831523 14937079 2 18342463672766045499 15198563 99 18196662782729542471 15264996 151 18408888403977720290 15400415 2 17476367574667662737 15439362 3 18122627416855893893 15979999 66 18341613685937264829 15980000 95 18411421665714311745 16664035 1 18409730672755486166 16664035 7 18340202982860499226 17899979 129 18051418667333430961 21057603 285 17828236248851055008 21133410 58 18338794632044170442 23576562 1 18341057316475316161 23729398 52 18337678628163100809 24771750 20 17981615071899984879 44802255 64 17185042103205652969 5265222 85 17188695780629537273 563151 97 17477484669985630591 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 873.54 24.47 14.55 1.45 40.33 49.78 -0.15 -48.13 1.28 -29.5 4.27 -0.82 -0.21 -3.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1850.469 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 8 7 19 9 11 12 13 4 23 15 5 24 1 25 3 16 17 22 18 6 10 14 20 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.08 10 -0.81 11 -0.84 12 -0.57 13 0.27 14 0.27 15 0.37 16 0.37 17 0.45 18 0.1 19 0.05 2 -0.33 20 -0.14 21 -0.15 22 -0.15 23 0.41 24 0.33 25 -0.15 26 -0.15 27 0.08 28 0.05 29 -0.15 3 -0.34 30 -0.15 31 0.1 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.08 39 0.14 4 -0.34 40 0.28 41 -0.15 42 1.16 44 0.34 45 0.66 5 -0.34 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 73 0.15 79 0.5 8 -0.65 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 cation 1 12 acceptor 1 43 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 45 anion 5 1 12 19 20 24 rings 6 10 11 13 14 15 16 rings 6 18 21 22 25 26 27 rings 6 28 29 30 33 34 36 rings 6 31 32 35 37 38 41 rings 45 0 0 0 0 0 0 0 1 1