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0.0954 -1.1726 0.4398 1.3375 -0.2048 2.3225 2.3539 2.2218 -0.0262 -0.1406 1.4062 0.2531 1.6407 0.176 0.87 -0.2303 1.464 -1.8212 -2.0682 -1.9787 -1.1245 1.9316 1.5117 -1.8932 -1.8072 -3.3751 -0.2831 2.4572 2.2842 -1.3318 1.4141 0.8404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EBF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 166.8898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 16748212747323887299 10366900 7 18341884221231424202 10906281 52 18202013092885262205 11578080 2 15981772552613487427 12173636 292 18189893110974764829 12403814 3 17917990615650114062 12516196 113 18266742566029624627 12553582 1 18198892802663764270 12633257 1 17829321398535414362 12788726 201 18335973208176499899 12930653 34 18410575046462411242 13004483 165 18408881862906409923 13134695 92 18196371653267405421 13149001 5 17194071915320360855 133893 2 15938410128579485588 13544653 18 18115030843316435635 14081887 123 18335421274503248474 14178342 30 18261105224027164034 14223421 5 18411984663244637210 14468879 13 17773018779188274900 14787075 74 18119248621312297322 14955137 171 17694523815031371195 15131766 46 16341998018107561600 16945 1 18259705592742824359 17349148 13 13695853836451010114 17980427 23 17702405007959766003 20510252 161 18408882927931230947 20600515 1 17751085923069824202 21033650 10 14057826163928822846 21524375 3 17624121707711743377 22182313 1 17845943922824668326 22907989 373 18202281364246314317 23227448 37 18337953376878614948 23419403 2 17465916651988027037 23557571 272 18410293614297872656 23558518 356 18336834065377205715 23559900 14 18337386054880322018 23598288 3 18271515395433609014 283562 15 18334576858215857354 3380486 145 18201442519253744311 3493558 16 17967810608924289261 35225 105 17905360375458365627 3886686 26 17757518921333989578 392239 28 18265054819896282738 4340502 62 17764033467910742473 474 4 17481986727097788105 497634 4 18040152916559818606 5104073 3 18339069399235779834 6004065 56 18051404369271290587 81228 2 18262248745952557657 9709674 26 18340486664754158462 9981440 41 17700957865193458990 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 519.24 7.92 4.13 1.8 7.58 2.96 -0.8 -2.6 1.6 -4.23 1.27 -0.21 -0.25 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1092.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 293.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 8 4 5 7 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 14 -0.14 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -1.01 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.8 4 0.5 48 0.15 49 0.15 5 0.5 50 0.15 51 0.15 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.5 8 0.5 9 0.35 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 donor 3 5 10 11 hydrophobe 3 6 12 13 hydrophobe 6 14 17 19 21 23 25 rings 6 15 18 20 22 24 26 rings 26 0 0 0 0 0 0 0 1 2