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2.477 -3.2725 0.4905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC8500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.48 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 90 18338524144474283988 12107698 1 17167865279195391541 12403259 415 18408035226336963609 13533116 47 17275106132904223888 13782708 43 18408886270049316107 14040221 97 18194683898719884028 14840074 17 17060337409642924765 15183329 4 17676211255855748757 15419008 47 18334576850153897749 18608769 82 18261110815837108953 19319366 153 17894623743525260146 21033648 29 18337941372550271105 21859007 373 18261660519937868349 23559900 14 18059855120957112474 23569943 247 16843899550690964630 23576562 1 18265615562352513085 24771750 20 17978802533967721828 3178227 256 18411428306324875035 350125 39 18410573985489574729 3633792 109 18202287996171269649 394071 54 17917430964785633576 59755656 215 18412260666591853224 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.55 19.16 3.44 1.69 6.77 0.11 -0.77 -3.81 -1.85 -0.63 -0.17 -0.33 -0.44 3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1366.248 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 370.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 14 23 25 20 21 22 26 19 9 13 12 16 4 5 8 17 24 7 11 10 15 27 18 2 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 6 -0.56 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 18 19 20 21 22 rings 6 4 24 26 27 29 31 rings 6 6 23 25 28 30 33 rings 37 15 14 1 0 0 0 0 1 2