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1.5106 2.3371 2.5082 0.126 1.8081 2.176 2.4603 2.6708 1.3698 2.5157 0.967 2.3823 0.8336 1.5413 0.1324 -0.9048 -0.1176 -2.192 -1.4047 -2.442 -1.8948 0.5015 -3.0216 -1.3843 1.6443 0.0141 -3.8337 -1.3635 -1.6598 -2.9375 2.4545 1.9159 -4.1795 -5.3222 -2.5581 -3.5016 -1.8718 2.1009 2.8859 1.7886 0.9027 0.0172 -2.5784 -3.1444 -2.4993 1.1226 3.1972 2.9047 -0.7164 2.3041 3.4182 3.1856 1.4867 -5.7343 3.174 0.4335 2.9354 0.1934 -0.7338 0.6865 -2.9987 -1.5994 -3.4439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.1179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17557420195796025664 10290309 65 17969494914203037155 10305334 12 18130514046289953195 11387372 6 18342746204045774256 11443803 9 16917068842375651625 12422481 6 16845856802380173012 12633046 712 18269834392500317872 12655364 131 14620242875479641932 131258 43 15068634824398733865 1361 87 18410845578210234486 13690498 29 17240481416207533220 14118638 360 14201120102949840280 14400156 162 17488198010085068648 15320295 40 12679173860844213409 15361156 5 17846502530624818520 15444296 121 18340786869814397832 16067689 391 17844255026195550950 16708801 149 11959462244717682922 18603816 31 17203321183147743396 21599406 157 18186801409807638310 335507 130 17167583787714031626 3552219 110 12973893568252265393 4435113 14 18269567177537664194 6201320 77 18200053784581470718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.24 20.37 4.83 4.39 53.35 4.95 4.57 7.11 -0.05 -4.07 -1.91 -4.33 -1.81 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1976.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 494.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 69 75 4 36 44 13 83 78 55 14 62 103 58 70 96 8 53 104 22 26 77 18 48 39 94 66 90 34 24 12 109 101 52 61 42 105 56 85 38 32 82 46 79 72 64 65 86 17 20 10 99 35 27 21 87 80 23 33 106 16 100 110 15 107 50 19 102 60 40 30 37 57 84 54 6 71 11 41 95 45 92 98 88 31 5 91 68 74 3 108 81 76 29 2 59 7 28 9 63 49 73 47 43 89 93 67 25 97 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings 46 3 3 0 0 0 0 0 1 1