21231172 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 30 31 32 33 34 35 8 8 7 7 7 6 6 6 6 6 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 1 1 2 3 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 21 21 19 35 22 6 8 23 7 8 24 20 7 9 11 13 10 25 12 15 12 26 27 14 20 16 28 29 30 31 17 18 19 32 21 33 22 22 34 1 1 2 1 1 1 1 1 1 3 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 4 13 14 20 1 1 14 13 28 16 17 18 1 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 30 31 32 33 34 35 -5.2157 -6.4954 1.7981 2.0099 -1.2548 3.1645 3.2967 1.1049 4.2635 5.5208 4.5295 5.6521 -0.2291 -1.0875 6.7505 -2.427 -3.1688 -3.149 -4.5094 -0.7972 -4.4877 -5.2688 1.3993 1.7697 4.1546 4.6356 6.6416 -0.5942 7.1196 6.552 7.5395 -2.8491 -2.5933 -5.0349 -6.1618 1.7072 -0.7814 -0.8859 1.3825 2.8252 -0.5836 0.8325 0.3229 -1.4101 -0.7983 1.4414 0.6074 0.4473 -0.7281 -1.6463 -0.7383 0.5132 -2.0001 0.5242 1.7586 -2.0284 -0.7618 -1.8073 2.3583 -2.4889 2.5198 1.0596 -1.6973 -1.7707 -2.6374 -1.1912 1.5144 -2.9329 -2.9639 1.4803 0.0033 0.0007 -0.0014 -0.0031 0.0011 -0.0001 -0.001 -0.0031 0.0016 0.0022 -0.0006 0.001 -0.0017 -0.002 0.0028 -0.0007 0.0007 -0.0013 0.0015 -0.0001 -0.0007 0.0009 0.0004 -0.0026 0.0041 -0.0011 0.003 -0.0036 1.0257 -0.4191 -0.6054 0.0037 -0.0024 -0.0011 0.0037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0143F64400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.3421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18271794766841573000 10595046 47 18337391663785513046 10835480 77 18411691114836133668 11315181 36 18060140946445595577 11524674 6 16917348138617182639 11578080 2 13756704052928056609 12107183 9 17762056540800874298 12166972 35 17821732741016049132 12236239 1 18187366523527654260 12516196 113 18130786793291763641 12596602 18 13039184801364241215 12760667 363 18343017778864579751 12788726 201 18263358109982434905 13167823 11 18410008870603487178 13288520 33 18410856564451819071 13533116 47 17240755135100802162 13685833 64 18335706069959177267 13862211 1 18413106182258730631 14251764 18 18272374191899183515 14341114 176 18410014334218352828 15183329 4 18334290946553688851 15196674 1 18411136961080424036 15788980 27 18260832621883135491 17492 89 18050566550048293571 17844677 252 18411143545070538744 17857418 61 18409728435557280682 1813 80 17385441041966346765 200 152 18273495680141396632 20028762 73 18342173363242632214 20645477 70 18412265013235789806 21130935 74 18272651229990645914 21236236 1 18342176635949117737 21267235 1 18408328804526181219 21279426 13 18338234847612541015 23035841 295 18408323276259719082 23402539 116 18411133640954646935 23522609 53 18120686628325313588 23536379 177 18410575089074214410 23559900 14 18411974793246761192 23569943 247 17387402442246851122 239999 70 18342179964828334190 2871803 45 18260546727954815562 3004659 81 18259984873254906418 335352 9 18410572895284838709 34797466 226 17489317441987700260 350125 39 18411419501768511652 3545911 37 18410856572529972719 4073 2 18041284382528486338 4214541 1 18410575085042997477 4325135 7 18334579075167749940 4463277 17 18410293622576564384 465052 167 18272093833281894518 5104073 3 18413107277396095176 5283173 99 18261668190865451621 559249 180 18410290285830359891 59755656 215 18409451345642439710 7495541 125 17918269879235755776 999808 66 17822867476171773219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 16.09 2.19 0.6 3.58 0.49 0 -5.43 0.02 -0.7 0 0.04 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.14 11 -0.15 12 -0.15 13 0.06 14 -0.15 15 0.14 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.49 21 -0.14 22 0.54 23 0.4 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.6 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.6 5 -0.56 6 0.1 7 0.1 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 5 3 4 6 7 8 rings 6 16 17 18 19 21 22 rings 6 6 7 9 10 11 12 rings 22 0 0 0 2 2 0 0 1 9