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-1.1814 2.3265 1.8252 1.5012 -1.7346 -2.1728 -1.3761 -1.9708 -0.2154 -1.9518 1.5786 1.2208 2.2046 1.4922 0.714 -1.0227 -0.2657 1.677 2.3387 1.5188 -1.7026 -0.5486 -0.6377 -1.7827 -1.1774 -1.2209 1.3802 0.3221 0.4207 -1.0143 0.5149 -0.6524 -1.6194 -2.1794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5D4AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.5028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18410011035683703501 10763959 59 18411981394400654172 10835480 77 18412823586464458077 10906281 52 17749118806530754030 11578080 2 17678447580907730071 12011746 2 18343868831256199534 12107698 1 14476966692095558370 12236239 1 18041276646875323210 12516196 113 17846781840278057410 12788726 201 18273216374149525523 12838862 33 17846489345385773920 13383665 225 18114763542322730876 13383668 254 16951713413620467852 13533116 47 16271940298471533694 13811026 1 18343862212358136059 14028597 1 15068616050812509437 14294032 229 17750513979550104356 14341114 176 18131079263506175202 14856354 85 12751232628263144257 15064981 113 16486407673832187261 15183329 4 18272931588433686337 15439362 3 17899424374854620332 16728433 281 18265060128255607092 19377110 9 15068616072123198517 20511986 3 18334002883408323931 21033648 29 18340474655724821272 21267235 1 18130802165892313038 21279426 13 18341898467817390367 21315759 40 13398634943925422356 21424621 283 17894348852695632761 21792934 111 18130216065817181754 21859007 373 18339910554820800505 221357 26 18060424608151607272 23559900 14 18201715197657352465 23569914 152 17122548649742411023 23569943 247 10518060714558461356 23576562 1 18270109253928558421 24771293 8 17968375762085117692 249057 25 12319457739912549131 3004659 81 18411141364250194456 335352 9 18201440293864462591 350125 39 18271810154807599744 3633792 109 17632297847889636193 4073 2 18114465655568807571 4144715 1 18117002293788068617 4340502 62 17385436644537195930 5104073 3 18060143103105059338 5283173 99 18409162187243289577 59755656 215 18342457019418209141 6086070 43 17203319053202459617 6328613 192 18410576193276727477 7226269 152 18413109434129138177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.81 19.75 2.68 1.33 10.88 0.13 -0.1 8.9 3.26 2.72 0.18 -0.67 -0.08 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1350.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 18 12 10 13 4 16 2 15 14 11 3 5 7 6 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 13 0.14 15 0.14 2 -0.68 21 0.28 24 0.28 28 0.14 29 -0.29 30 -0.28 31 0.14 32 0.14 4 0.14 6 0.14 7 -0.28 72 0.4 75 0.4 76 0.15 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 3 14 25 26 hydrophobe 3 30 31 32 hydrophobe 5 3 4 5 10 12 rings 6 3 4 7 9 11 13 rings 6 6 7 8 9 15 16 rings 6 6 8 14 18 21 22 rings 32 8 8 0 0 0 0 0 1 1