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2009.12.11 02A34BE600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.9251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18202281415806611519 10674148 151 11455891356455767030 11146851 88 17676214597741686539 11991303 11 16558452150649123356 12098696 120 9871756784650585459 12120059 9 13190336894561386304 12373685 5 16515958182018914373 12522641 126 18044380649805712868 12596602 18 18188770540226895456 12643181 29 8502652597539999828 12977781 61 15649836503227529834 13008946 282 17096096921188032564 13560911 23 17894916213275388753 13692114 37 18261678168517929586 13782708 43 18194405489901209182 13811026 1 18413388714029472357 14118638 360 18187363190559530635 14849402 71 17060051618219080136 15183329 4 16588030086697916514 15326923 82 17846492665690970967 15728490 51 18410009974457814966 1577012 14 17895479111910248320 15840311 113 18335706083540476740 17686467 74 18410855495184570585 19315958 150 16988575563691942383 19611394 137 18341335569023677763 21130935 74 18189332381926104746 21223535 225 13840537420720651551 21772528 278 15626218031315686429 22149856 69 17987535761695179107 23559900 14 10881982595761375662 24771293 8 18202008728944730073 249057 25 17386019355239501077 2747138 104 18413110575983680011 3383291 50 18260271875654717339 3418910 222 18341059565809999980 3633792 109 16225767423911050215 397830 11 18272090448404254693 4149490 64 16733843020212842307 437795 51 17989481940252487096 4403749 210 18340480085127947077 4461854 278 17989211481651360311 474113 269 14418398989434239392 563151 40 15841541994515471742 59682541 35 18273216430195278155 6004065 56 16588029030431302630 6086070 43 12107796232928085797 6126387 218 15140952972300613151 6523845 18 17749671797821800598 6697151 62 14562537279654013942 9689198 14 13830129520196597866 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.56 26.98 3.22 1.8 0.93 2.85 -0.12 -6.13 -8.07 5.73 0.29 -1.81 -0.36 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1535.685 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 97 7 91 45 67 88 59 57 77 107 34 76 93 100 115 60 20 73 32 38 82 81 110 92 19 42 41 116 58 94 79 24 111 80 51 25 52 23 16 85 56 87 55 15 28 26 117 112 119 103 65 106 8 113 13 54 90 11 83 46 84 70 31 12 49 33 5 36 63 2 96 118 114 30 75 4 99 78 95 22 37 62 69 72 53 10 29 50 104 66 61 43 108 40 89 98 101 21 17 27 44 64 9 68 47 48 74 71 14 86 18 109 39 105 35 3 102 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings 38 2 2 0 0 0 0 3 1 1