2927314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 15 15 16 16 17 18 18 18 8 10 7 21 14 5 7 10 13 10 14 8 9 19 20 11 12 15 22 16 23 14 18 17 24 17 25 26 27 28 29 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 2 4 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -0.5055 0.7591 -4.1685 -0.7058 -1.1706 -2.5422 0.6245 0.6761 1.7618 -1.3915 1.5763 2.9858 -2.329 -3.084 2.6151 4.0246 3.8393 -2.9657 1.6746 0.341 -0.084 0.6415 3.1614 2.4717 4.979 4.6486 -2.3244 -3.929 -3.1182 -2.5237 -0.945 0.8016 -0.4346 0.6971 -0.8053 -0.9307 -2.3957 -0.1056 -1.1131 0.563 -0.0213 1.0956 0.3367 1.3161 0.732 1.4007 2.332 -2.7119 -3.0871 -1.271 0.5183 -0.5424 1.8356 0.7956 1.9862 2.776 2.0764 3.0618 -1.1136 2.1954 -0.8457 0.4089 0.9995 -1.0663 0.7709 0.2755 0.1723 -0.5677 -1.0376 0.8355 0.5708 -0.5135 -1.5846 0.2886 -0.9215 1.1332 -0.0427 1.057 2.5537 -1.587 1.7723 -2.5275 0.8031 -1.3479 1.8997 1.5828 0.3336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CAAD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17988077782199757073 11221954 11 17316747786264541725 11640471 11 18334856134300979372 12173636 292 18273210898219300789 12491281 212 18337115656713633288 12633257 1 13912316902002919220 12788726 201 17829892384288802698 14181834 199 17983861081776151006 14787075 74 17970918975645795875 14817 1 13427289728642280418 15309172 13 16733260239899614290 15534591 1 18338529602475143376 15775835 57 18187362159777675732 15906896 17 18191320466178619546 16945 1 17988084512054371774 17357990 137 18335139765461886512 1813 80 17684636646272956226 18186145 218 18187092741074695620 18219364 16 16443335524845516438 18534176 82 17631738299719300086 19837323 101 18270976729040786459 19868273 293 18342741870471355454 20645476 183 18336537304802234623 20671657 53 13470692546453103472 21475661 188 15937792061490219981 21524375 3 18334016094453172960 22892500 29 16660916673806361827 231179 274 17677043560155939460 23402539 116 18059562637689175708 23419403 2 16454054900049693315 23526113 38 16272208604513999182 23557571 272 17700122498491707810 23559900 14 17917708054980321856 298252 57 18411982476921992298 3323516 105 15123785193338807717 430814 3 18333449854481261702 4340502 62 17603874382254973467 474 4 18113620070965759216 7364860 26 17912929387470764822 77492 1 18334283280110684610 83771 10 11384118544033641956 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.6 6.4 2.31 1.49 0.73 0.87 -0.19 -4.39 1.35 -1.01 0.08 0.38 -0.03 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 744.557 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.37 10 0.64 11 -0.15 12 -0.15 13 0.39 14 0.78 15 -0.15 16 -0.15 17 -0.15 18 0.06 2 -0.68 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.38 5 -0.49 6 -0.66 7 0.79 8 0.23 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 donor 5 1 4 7 8 10 rings 6 4 5 6 10 13 14 rings 6 9 11 12 15 16 17 rings 18 1 0 1 0 0 0 0 1 1