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1.3129 -0.159 2.0253 1.3928 -0.2829 0.0203 1.3532 0.575 2.2018 -1.4238 0.1082 -0.8391 -1.2989 -1.7513 -2.8364 -2.7213 -2.6112 1.5704 0.8408 1.1137 -2.0703 0.6817 2.1071 0.8617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.947 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18336560377593226387 10906281 52 17968957360933632928 11089746 13 18060698368644452169 11132069 177 18260270767109626891 11370993 70 18411984671476259354 11796584 16 14345792734081808545 11961588 58 14189282786313097520 12236239 1 17988638576079121407 12403814 3 17023184959354272215 12422481 6 18113613448099828088 12633257 1 17385445452881902539 13009979 54 13262672591725724598 13140716 1 18188211013172530634 13224815 77 18261678172511488950 13583140 156 17774441706291124467 14178342 30 18263085568453387746 14223421 5 18336263458040615918 14251764 30 13768220406131111721 14790565 3 17757289428204498060 15142383 8 15285629967715544077 15163728 17 16055776239267198721 15196674 1 18335147517646039627 15238133 3 18334586715134191764 15375358 24 18341055189369135371 15840311 113 18199194975932354641 16945 1 18337122223291413030 17349148 13 18186793707986796950 17980427 23 18187924057981029004 1813 80 16443066093210434998 19784866 240 13912597217913043944 20511986 3 18271512122963740267 20715895 44 18335701577402416593 21304253 335 18338244760676881669 21421861 104 17604140425039922898 21452121 103 18341331111179998802 21756936 100 17769931600627511968 21859007 373 17387116577876723877 22182313 1 17751072518571222351 23227448 37 17489019478314788697 23503953 91 18114187444661512520 23559900 14 18268450000260357694 296302 2 17132115753381006798 335352 9 18334865960996456686 34797466 226 17132119022452603201 34934 24 18201718448778575689 350125 39 18335426734155585900 3680242 22 18113898208837232162 394222 165 16809005707959914868 4340502 62 18336835212713670827 46194498 28 8070023385540797194 474 4 18272650203408526960 495365 180 18060138704435964306 5104073 3 17749961075424396201 58807428 26 18113333102958298026 59755656 215 18340211804501746454 633830 44 18271247226671731228 6786 2 13158759324053554174 7064713 232 18408604798802635050 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 10.66 2.31 1.55 2.81 0.45 -0.65 -4.33 4.64 0.35 0.31 -0.7 -0.19 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.275 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 10 0.14 11 0.28 13 0.06 17 -0.28 18 0.14 2 -0.57 20 0.45 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.57 44 0.06 5 -0.68 50 0.15 51 0.4 54 0.4 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 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 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 6 8 13 14 16 rings 6 10 17 19 23 24 25 rings 6 6 7 8 9 11 12 rings 6 7 9 10 15 17 18 rings 26 7 7 0 0 0 0 0 1 20