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-2.0835 -0.5159 -1.9085 1.2048 1.5526 -1.3876 0.8538 -2.0971 -0.8615 -0.5821 0.6465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A78B000000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.0363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18410289259628393973 10985338 8 17463974927492491660 11374522 175 18267304236273228463 11386260 185 18260823830697524381 11720765 8 18343018908631578008 11796584 16 18040998487798137730 11828532 37 17749681791603503911 12166972 35 18060140916380850498 12202916 173 18338517444252105322 13533116 47 17917710206052185610 1361 2 18343863303533848926 13782708 43 18189062052711573211 14117953 113 18411984659377477302 14400156 350 18192706963923057196 14537116 161 18187643574804283287 14931854 50 18115885014044723126 15119646 104 17489873709193561647 15183329 4 18334577928121402681 19315092 285 17346319237878128666 21279426 13 18336260137967703109 221357 26 18336264561282559159 2215653 11 18411138021732066226 22224240 67 8790876381375276443 23559900 14 18410015463710368906 3004659 81 18186801396147230720 3044373 193 18411705404671927583 3459 83 18341621373802312993 4144715 1 18041852843256822571 4339292 15 18128826240772153630 4403749 210 17622156194045503000 44317340 157 18341612689736863315 46194498 28 18040719194902248764 5207 123 18411704249161810936 5372103 7 16661794222589801492 54076057 255 15285362824949839604 59682541 52 18412826906447472871 59755656 215 18114176415855662915 8988823 20 17275099552961682880 9831232 110 18335704953231237559 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 607.24 20.89 3.71 1.52 41.89 0.77 0 -8.08 7.94 -7.91 0.97 -0.98 -0.05 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1286.553 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 8 24 116 63 111 98 99 38 65 109 44 82 45 89 95 4 60 117 20 48 29 119 33 13 88 105 110 107 70 52 101 23 49 1 27 92 93 53 75 14 66 96 90 71 77 94 106 56 37 72 104 120 69 47 112 12 40 26 50 80 108 68 76 118 91 57 100 78 32 86 58 113 11 16 102 6 35 87 25 67 114 34 41 59 74 97 17 10 19 61 7 55 5 83 51 36 46 22 30 2 9 54 28 21 31 85 81 43 42 3 115 64 39 103 79 62 84 18 73 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.28 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 23 24 rings 6 16 17 18 20 21 22 rings 6 25 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings 31 1 0 1 0 0 0 0 1 3