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-0.2399 0.1224 0.4315 0.4581 0.5276 1.1187 0.43 -1.9433 -1.8737 0.5753 1.8981 -1.4241 -2.7894 0.9767 0.8442 -2.393 -0.7993 1.4953 0.7028 1.9434 2.2865 -0.8855 0.7756 -1.1169 -0.3016 -0.6318 0.0507 -0.487 0.7384 -0.1849 1.5593 0.493 2.0293 0.2848 1.3471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B6B2D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18413672426715967839 10554248 39 17988349370008408486 10673678 19 18201161035560335772 10883706 163 18265333894298725477 10939801 23 18341050839095668772 11456790 92 18335691742359559824 11479125 193 17978513362298983928 125118 31 18341895160312946161 12596602 18 18261110751475844979 12661589 4 8285905849113880740 13167372 99 18411697673677786952 13177829 20 18260830431982837387 13692114 37 16877947186575176483 13782708 43 12251909204600310775 13785724 45 18052252892011971950 14294032 229 17560511919165709854 14849402 71 18337392767756385349 15183329 4 16128659660515144011 15419008 145 18261944147342105920 15475509 35 16226589799249504322 1577012 14 18130782399703886774 20105231 36 10159687016352117029 2026 5 12107789614584534057 21130935 74 18186519869589312603 21197605 99 18408324389447851228 21344244 78 16225763039050310662 21585481 104 12319466488871811235 21641784 216 16486987171492032904 21647283 7 18409730625674331169 21792934 111 17530679905962821751 21792964 463 18115041770236100180 22122407 14 18338241565205564920 22224240 67 17748823038203998291 22956985 138 13192549008993061440 23081809 10 18201423805543386374 2748736 6 18130782326610405701 2838139 119 17988912392638390045 312425 54 17603868888042677842 3383291 50 15936416663075872907 3663271 9 18260828185408856851 397830 11 18040149625982152927 4073 2 17968660540007619554 4144715 1 18335710450388229139 5104073 3 18259985959428120579 5109719 28 18343032102728243955 5364581 5 18409173233878121269 5718773 13 10881402040742282237 5951187 136 18057613256099933844 6438161 24 10809335680675726735 68570916 9 18410008875014687559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 26.56 3.22 1.25 26.19 2.63 0.18 10.21 -10.25 -1.73 -0.08 -0.69 -0.68 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1258.14 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 58 30 83 89 91 103 61 93 109 26 76 47 70 80 60 53 113 88 49 74 45 46 105 77 39 54 35 116 71 92 94 86 99 102 107 64 40 34 44 90 27 112 21 82 101 114 41 115 85 81 51 97 119 31 95 106 72 15 10 13 29 79 118 5 100 117 56 111 75 12 108 65 98 66 9 48 63 68 50 23 36 8 25 11 73 104 96 43 55 62 33 28 17 84 37 2 42 22 38 57 69 67 6 87 78 32 20 110 7 59 14 18 4 52 24 3 19 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.27 11 0.27 12 -0.18 14 -0.33 15 0.33 16 -0.15 17 0.18 18 -0.15 19 0.57 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.81 42 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 5 5 12 13 14 16 rings 6 13 16 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 11 rings 30 0 0 0 0 0 0 0 1 3