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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.868 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18338240362878517817 10675989 125 17109301707465592693 1100329 8 18120083988294000650 11014199 57 18191589872275758941 12107183 9 18119238472800852442 12403259 226 17981605175831150059 12633257 1 18263351512991678318 12788726 201 18265037185119956147 138480 1 16969420713372114755 13944108 23 17255390527709027877 14251751 93 18335700559341731955 14251764 75 18054234220185673305 14347332 77 18268705189599931695 14415360 78 18263627516444786093 14466204 15 18336536210096855018 14713325 29 18335989761033920571 14765038 42 18270977734074073400 14790565 3 18051134696300200528 14931854 50 18340192013012826845 15021287 119 16950281815421383084 15183329 4 18187358840601645742 15196674 1 18411419544623031170 1601671 61 18410292502376278540 16994733 274 15865723507424220815 17844677 252 18339648966064331598 18608769 82 18409731790164122219 19311894 1 18412545388035779587 19930381 70 17330268880409601035 21133410 171 17331621124872676462 21236236 1 18410855494651670886 21279426 13 18411985720271010894 21304303 282 16843342089583414971 21421861 104 17751350687109307346 221357 26 18267861855554426742 22182937 141 18411140234220089123 22393880 68 18413105082968609802 23559900 14 18195234753147561643 238 59 17177105398958478541 23845131 108 18116155459887581787 283562 15 18263075669139813651 350125 39 18410014377220825395 3610482 184 18187946000784295676 3680242 22 18189611632304629786 4214541 1 18410856602890396254 5048184 11 18337106774658162945 508706 21 18335978765626939946 5104073 3 18408880763769036626 5283173 99 18411418432258065648 57527306 92 16271658780798280785 57527585 103 16736083914724761801 70251023 43 17771044288565930703 7226269 152 18272368621084319624 7288768 16 17968384442355979907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.76 11.94 4.47 0.97 13.82 0.29 0.1 -4.01 1.42 -5.86 -0.2 -0.98 -0.03 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.178 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 108 136 9 104 16 87 113 38 98 147 72 133 33 145 42 39 23 10 125 134 44 81 12 144 130 76 121 58 40 126 11 128 119 89 107 137 115 88 99 132 127 43 141 65 24 97 120 116 80 135 101 103 86 83 85 112 106 36 100 64 29 57 111 14 138 17 84 69 59 7 105 124 143 123 37 114 82 13 95 26 54 68 32 102 70 3 142 62 20 27 63 4 41 2 51 71 21 47 139 118 92 18 48 5 25 56 67 22 129 28 35 96 49 90 74 75 94 110 77 146 31 78 109 8 50 93 131 46 45 34 61 79 19 122 91 52 73 15 6 140 30 55 117 60 53 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 13 -0.14 14 0.57 15 -0.15 16 -0.15 17 0.1 18 -0.18 19 -0.09 2 -0.19 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 0.46 25 0.28 26 0.19 27 0.81 3 -0.57 36 0.37 37 0.15 38 0.15 4 -0.56 41 0.15 42 0.15 47 0.5 5 -0.65 6 -0.57 7 -0.49 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 27 anion 5 1 17 18 19 20 rings 5 8 9 10 11 12 rings 6 13 15 16 22 23 26 rings 6 4 18 20 21 24 25 rings 27 2 0 2 0 0 0 0 1 7