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1.9771 0.8772 -0.0479 -0.3741 1.3718 1.0525 2.2932 0.0274 -0.2156 1.1747 -1.4522 -1.4995 -1.0169 1.2811 -0.8779 0.2369 -1.1142 0.7929 -0.6912 1.9447 1.3556 1.9242 1.2391 2.5857 3.1709 -0.0959 -2.2851 -2.3567 -1.9027 2.1512 0.4658 -2.597 -0.9669 -1.7544 2.4112 -0.6347 -0.2103 1.1116 -0.4924 0.2782 -1.4772 -0.5059 -1.8306 0.4485 0.1004 -0.7929 1.0864 0.0027 -0.5038 0.2893 -0.8961 0.6682 -0.2212 0.5355 0.6332 1.2765 -2.3624 -2.4171 -2.409 1.0862 -0.5187 1.1496 -0.4214 1.1754 -1.1653 0.9718 -1.4847 1.2692 2.8994 -1.0625 0.0645 1.4964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C52800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18259987080314137204 11046707 91 18113054926189026111 11132069 177 18342742892436221095 11370993 144 17773325547217056618 11543360 7 13695874748251252362 11552529 35 17560510819580579230 11578080 2 17531235197214926213 11640471 11 14261350202466542677 11796584 16 17022895774610767051 12251169 10 18131070462901641509 12363563 72 17967820474115364427 12403259 415 13110700357765655537 12507560 40 16343715317229572599 12553582 1 18263098711148135711 12596602 18 17346316033320764394 12633257 1 18059869349978094361 12670546 177 12107785211551276618 12714826 92 17749668502167627412 12788726 201 14346612948729582151 12892183 10 17203333307624207211 13140716 1 18343863307575127841 13464514 151 9006790799198723532 13544653 18 18259987097414924044 13583140 156 17132105840875991251 13675066 3 17346595249407979064 14178342 30 17845112743626684047 14787075 74 18260830445025780520 14790565 3 17762620990115638952 15163728 17 13038365631105469371 15209289 33 18187088338464504066 15209294 21 16988844977440071354 15309172 13 17203322295512443092 15375462 189 18261110747117820778 15375462 478 17775568675781733157 15653759 3 18336825299665530596 16752209 62 16153972595930119261 16945 1 18200888313400180317 17349148 13 17846216713403860719 17980427 23 17132120156519453753 1813 80 17821734943880318332 19141452 34 18413108351417551587 193927 3 17676780824090146034 19784866 34 9727643803792099125 19862831 5 12901541343008415934 200 152 14273741728892879716 20281475 54 18335986445012478788 20361792 2 17240204365183949933 20645477 56 11959723906413475102 20671657 53 16081372968202681068 21033648 29 14045750300355224738 21065199 12 18131067121680952794 21637258 2 16660650682571706747 21756936 100 16126670760688731400 22079108 93 11959734914915970951 22393880 68 11602539827726986320 231179 274 12751242480342803146 23227448 37 13326270624513402546 23382010 3 10737287982258383333 23402655 69 11602811393823988510 23557571 272 17096068286392928636 23559900 14 18266737970662186998 24859131 72 18272652355076404847 2838139 119 13829292646209109915 3082319 5 11674871217113200475 3286 77 18343016743782651712 5104073 3 18199734879011566778 6786 2 16379708680826822316 7097593 13 18200875209143554689 83771 10 18335137600772041084 90316 7 18341621386545075473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.71 8.75 1.98 1.4 3.6 0.34 0.15 -4.79 3.54 -0.36 -0.22 -0.8 0.08 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 913.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.68 11 0.41 12 -0.14 13 0.28 14 -0.14 15 -0.29 16 0.42 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.56 3 -0.36 31 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.36 5 -0.81 6 0.41 7 0.28 8 -0.28 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 3 4 19 20 21 rings 6 12 14 17 18 19 20 rings 6 6 8 10 13 15 16 rings 8 5 6 7 8 9 11 12 14 rings 21 4 4 0 0 0 0 0 1 1