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-0.7182 1.6725 0.326 0.4514 -0.9465 1.7284 -3.3638 -2.1206 1.4404 -0.1371 0.0252 -1.093 1.2923 0.518 -1.615 0.5691 -0.0963 0.5256 -0.0645 0.5958 0.0368 -0.9088 0.6462 -1.6323 -0.5871 2.6325 1.6144 0.2743 0.5771 -4.2318 -3.3643 -3.5226 -1.2608 -3.0035 -2.1707 -2.1026 2.1719 1.5964 0.4195 -2.2401 -2.0835 -1.6513 1.649 0.1672 0.427 -1.172 0.0252 3.3305 0.3885 1.6072 -1.1446 0.075 1.6781 0.4385 0.5216 -1.0401 0.2087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2F000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.269 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17096653304062182594 10319926 262 16226318228071459250 10369192 42 18265623250354924568 10906281 52 16126989400206969051 10930396 42 16661476475697019953 11112241 14 18260259750745392093 11273773 42 17988926725287700116 11578080 2 18410022051958560378 12236239 1 17346030052912966082 12403259 415 17822011956845184246 12523318 42 15936404537755752957 12616971 3 17845647032899628114 12633257 1 15574707041642117892 12839892 36 15068621552480330371 13140716 1 15865792865959240651 13383665 225 15912226222197387705 14178342 30 15503214458329945759 14251757 5 15482667974941314953 14251764 75 18339363097621381488 14790565 3 15553609470478193467 14840074 17 17847066566740709761 15021287 119 17841997685150924834 15131766 46 18272079517818773777 15188451 53 14273732984139089664 15342168 16 18272093799006441398 15475509 8 13830141589371152771 15685185 35 18057045933432130752 17349148 13 13623825885955846259 18393751 57 18040999600241970994 20691028 202 18196656426912005128 20771845 171 16987444097111449021 21033648 29 17603580803169197196 21307412 95 12175629494154011252 21401589 2 18042114509691538752 22122407 14 18197220252516184049 22182313 1 17531810143032681207 22849339 104 15123215667933102557 23557571 272 16951137153045905071 23559900 14 16372693916990592930 23569914 2 17535707916027925500 23929065 36 16298373644508467973 2748736 6 18199177568467002872 2838139 119 18337660971953609868 38570 142 17988375827328451084 3882209 13 16957060501785404219 392239 28 17023191504684256861 42767 28 14763805117245768020 474 4 18342454842503085082 5104073 3 16951684675476578713 56638632 10 18268147746063959844 6034566 193 18270680990994397316 633830 44 17987801778652724295 6608658 132 17131563773038363392 7399639 24 18041001713012887650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.04 14.04 3.31 2.56 14.49 0.2 -0.53 15.19 3.98 8.42 -0.26 -4.41 0.4 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 26 8 1 42 49 37 43 20 4 46 55 50 41 36 47 52 45 9 21 51 44 7 34 48 24 10 15 33 28 54 40 31 23 16 27 25 30 3 5 18 32 17 6 38 11 29 39 35 12 53 19 22 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.06 11 0.08 12 0.45 15 0.08 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 3 -0.53 42 0.15 43 0.15 5 0.14 54 0.45 6 0.28 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 donor 3 16 20 23 hydrophobe 3 16 21 22 hydrophobe 3 24 25 26 hydrophobe 3 6 13 14 hydrophobe 6 1 4 5 6 9 11 rings 6 4 5 7 8 10 12 rings 6 9 11 15 17 18 19 rings 27 2 2 0 0 0 0 0 1 9