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Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16917343757902975114 10554248 39 17458068196039069015 11505856 67 15152269417121354548 11719270 70 18272652337643828487 11724838 91 18342735239421710438 11796584 16 15647061490322837664 12166972 35 17676209069554339444 12236239 1 18343023294151077671 12516196 113 17632580444443745681 12596602 18 16773803558489942955 12730499 353 13901915509720259708 13533116 47 17821446846718086786 13782708 43 17530961363047830895 13914758 101 17676200243881419845 14251752 14 13551187784348999027 14251764 18 18408322207519516608 14347424 109 18040995155394229944 14461889 52 17632574959195995774 14856354 85 8214136366330711745 15119646 104 18335138687251177899 15183329 4 18187367631898384903 15188451 53 17821721707439828394 15419008 42 17982165626567169709 15475509 35 16443334353137389248 15475509 8 8214145191729187218 1577012 14 18410019853061690509 17857418 61 18409731763655781563 19377110 9 17704066300492369326 20028762 73 18341895169146149806 20511986 3 18272646810558611527 20567600 234 17846491548250342426 21130935 74 18130791114092764299 21304304 249 18259984847633341522 21344244 78 18337660959269688128 21521721 280 12751521798992704477 22061861 79 17022620883750218891 22079108 93 17060334128488259590 22149856 69 17560538239279245483 23081809 10 18335147509388466381 23522609 53 18193023524070832069 23559900 14 17023192672793990097 29717793 49 14562533972803488694 3004659 81 18409459085077853710 34797466 226 14979961388808361600 397830 11 15266486478365651119 4073 2 17968667149576925643 4325135 7 18131072644771551311 4340502 62 17346880040036399078 4516262 110 17823986834996807812 474113 269 17677312927889556786 5085150 59 18131067152205381095 5104073 3 18337404810923220729 59682541 35 18059567018930533114 59755656 215 15502366812105432523 6441014 3 17048533903380777038 70251023 43 12678365746490891012 8988823 20 17822010926284706612 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 21.82 2.18 1.3 21.13 0.06 -0.23 -2.83 -5.18 -0.07 0.4 -1.69 -0.04 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 29 58 80 30 94 139 74 149 116 41 141 146 112 111 72 102 31 115 145 77 73 131 82 15 51 55 109 121 40 13 65 118 96 39 21 23 130 34 5 47 61 138 92 20 132 119 48 22 46 123 18 91 93 148 78 50 42 38 133 19 24 75 44 28 63 16 127 104 83 76 33 117 43 56 90 120 2 12 88 106 129 108 101 53 126 10 86 68 125 66 35 45 25 36 26 140 95 62 70 27 69 67 113 32 8 84 59 71 64 100 114 54 147 99 1 49 6 14 142 143 17 97 87 79 11 144 107 128 9 110 85 89 98 7 60 135 105 57 124 136 134 37 4 122 52 81 137 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 13 0.27 14 0.54 15 0.09 16 -0.15 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 42 0.37 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 6 4 7 8 9 10 11 rings 7 1 6 17 19 21 22 23 rings 27 1 0 1 0 0 0 0 1 4