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5 22 16 47 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 -3.7877 3.7875 1.6761 -6.0977 -0.4276 2.2552 -3.7563 -0.1594 -0.2391 0.4898 0.1977 0.142 -1.7413 1.1 1.9806 -2.4452 -1.9129 -2.6809 -3.9301 3.5377 4.656 -2.4901 0.4504 5.7798 5.1517 -2.6048 6.3584 6.9836 -5.0944 7.4781 -3.7602 -4.9868 0.5994 -0.2043 1.0198 -7.325 0.0331 0.7612 -0.6657 0.3568 1.2288 -0.253 2.3748 2.5092 1.4265 0.5682 -2.2098 -4.4905 4.3334 -2.5486 -1.8842 5.4325 4.363 5.4165 6.1137 -1.663 7.7936 6.7096 6.0491 6.7312 -6.0172 8.2972 7.8858 -3.6888 -1.1616 -4.135 1.5057 0.3776 -0.4876 -1.1273 1.6118 1.6272 0.1476 -8.1017 -7.6168 -7.2912 -3.3359 3.428 -3.1013 3.5817 -2.1557 1.9263 -0.5813 -4.2659 0.3784 0.4631 1.5511 -0.9568 0.3453 2.5741 0.7656 -0.8469 -2.2263 1.3785 0.7661 2.4376 1.7057 -2.8512 -3.1695 2.682 0.5853 2.7745 -0.1344 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03967CC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334574603970586381 10290309 65 18341347651579707646 10411042 1 17684940489660533075 10675989 125 17976824185772661153 10864689 126 18412547596862201650 10940486 97 18118129289070321252 11049842 53 18045533900411657524 11297010 23 18266162955792600301 11763715 3 17326906577967371454 12788726 201 17537456375807003909 13540713 4 18043264453210231657 13690498 29 17834975435576174110 13692114 37 18267282344649717075 13757389 114 18191596452303086452 140371 6 17980480061866510074 14150023 79 18340763741536282223 14713325 29 18187933940431628315 14955137 171 17259082696760791345 15183329 4 18409448055761106176 15230672 131 18334295354250346610 15361156 5 17685223064269826584 15439362 3 18192994816392770373 15664445 248 17760925143304796131 15927050 60 18408879625581804931 21033648 29 18341320197753359840 21133410 171 17116013561309348346 21133665 82 18335424561403631698 21703447 108 17263556008447471888 23559900 14 18197204859004527546 23569943 247 14403254252277018948 24180151 248 17974852761873011085 24771750 20 18337111142265337567 25019877 29 18410299124830773637 25223398 141 18189625001862984660 3298306 158 18342174466789796412 3380486 145 17255120567902432729 3411729 13 18114740408826695809 38695281 34 18411978036020721026 4017518 198 18342461405577377158 4073 2 17968381260212916568 5085150 59 18340758266107087890 5265222 85 18263936612677222076 59755656 520 18187639198264666413 6636735 143 17914871336640171992 6669772 16 18340770321605553719 6898599 12 18191311674860716724 9981440 41 18408886252441808915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.46 14.67 7.96 1.34 11.27 16.13 0.03 -20.95 4.7 -2.83 2.99 -0.22 0.94 2.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1487.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 40 46 37 34 47 58 48 14 27 24 18 36 60 3 17 35 52 19 30 38 55 43 25 26 8 54 41 56 4 61 2 28 29 22 53 11 21 23 57 42 62 50 59 7 6 33 51 13 39 9 20 31 32 45 5 16 49 10 44 63 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.69 26 -0.15 29 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.3 36 0.28 4 -0.36 48 0.27 5 -0.66 56 0.15 6 -0.66 61 0.15 64 0.15 65 0.37 66 0.4 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 33 34 35 hydrophobe 5 7 13 16 18 19 rings 6 18 19 26 29 31 32 rings 6 21 24 25 27 28 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings 36 1 1 0 0 0 0 0 1 2