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2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0146137C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.5172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13398636077971004561 10066227 49 18338233877805045743 10258705 36 17970921175070894547 10319688 140 18336831996021348412 10411042 1 18410011001609067940 10693767 8 18410288129514223210 11211813 74 9150908161256531539 11463208 1 18044105776806062499 11578821 258 9367084246475161339 117089 54 18337680698543721738 11761917 87 18261688029825736259 11828532 37 18187375358561089602 12166972 35 18201441410477358225 12539765 74 11963651311147191169 13165053 103 18058156247102148629 13248334 5 18194966472865525940 13533116 47 18340205322716108577 13673619 4 18040149630398640925 13782708 43 18040991886707437061 13911852 28 18411135814551347276 14118638 360 18340214088887115620 14216079 64 18410574007174946343 14359421 15 17603862252703880266 14565420 104 11383840363313445252 14598715 104 13110975188992858507 14919807 6 17677033669996250933 15152005 1 18268149760752126086 15152005 304 18338529555464001738 15510800 12 18261115158344821602 155225 6 9943508731641544914 15684393 108 18259992582711004982 16067689 68 17630053650543319794 16728300 4 18201436943884982341 16994733 274 11239997850131687263 17492 89 18265614287370152924 18393751 57 12103851150827001949 19053607 189 7925045025366831886 19301679 30 18343305829652686780 19304671 126 11674881057500837834 1979834 28 17274832350208834868 20028762 73 18272933842616602014 20165401 70 18342736355512496647 2026 5 18410571812906535975 20691028 202 9510877277263484442 20721686 146 11963975740688123166 20771845 140 16630535059060724111 208703 8 18336541617323887546 20982279 24 17822589282745483251 21130935 74 18342176695856893345 21344244 181 18114464543077638123 21365058 113 17386008407584414525 21585482 310 18334303071225578079 21585483 132 17969215630461565946 21682296 61 18408887326083236873 22002106 203 18337382752663051314 229767 8 17983301422438150398 2303208 19 17531526602851836689 23522609 53 18122662484927522233 23559900 14 17750795639821993401 23569914 2 13396678753958267107 23569943 247 18266462014170514595 25269216 80 13407372802008427713 255183 451 18333734628378361284 270888 7 9294993666696820932 27425 322 10809348832472788296 3383291 50 18335979835127259467 34797466 226 16226607523730611197 3504750 166 18131631158714923445 3525247 18 10955469585456178582 3534868 343 12397389964348129060 393628 194 9798816278423162274 406291 66 18410855417669865842 4169191 19 9007063461493789199 4403749 210 10879993571976886477 444735 82 10231495020511963747 445580 126 9151180822733101572 46194498 28 17386000732499000852 465052 167 18412547613456839988 474113 269 18343294869560480799 4756326 101 15214166231497504406 5109719 28 9511455667180801431 513202 73 18408882954371571565 54039377 194 18410295779668596830 56633871 153 18272364257307739702 5718773 13 18409729517794119510 6327066 14 9078820888851559256 6712543 237 15769775745331259391 7970288 3 18409728422793879778 9555976 147 17416980425803886849 9849439 229 9799401223051279132 9962374 69 18268702986281182692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.7 25 4.58 1.16 20.12 0.78 0.13 32.64 1.65 -9.15 -0.41 0.39 0.28 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 15 11 10 27 8 38 12 26 30 16 5 3 14 7 39 9 24 28 25 31 35 2 36 20 6 33 34 17 13 37 19 18 32 23 22 29 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.24 10 0.37 11 0.37 12 0.1 13 0.64 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.77 2 -0.19 20 0.19 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.57 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.79 7 -0.66 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 7 13 16 19 rings 6 12 14 15 17 18 20 rings 6 22 23 24 25 26 27 rings 6 5 6 8 9 10 11 rings 29 0 0 0 1 1 0 0 1 1