611783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 12 3 6 7 5 6 8 7 9 10 11 12 16 13 17 14 18 15 19 14 15 20 21 22 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 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 -4.0487 -0.0041 1.3395 -0.4886 0.9155 -0.8968 1.797 -1.4996 1.4817 -2.2536 3.1726 -2.8546 2.862 -3.2324 3.7103 -1.2327 0.8542 -2.5684 3.854 3.2672 -4.2805 4.7868 2.0132 -2.2272 -1.9669 0.111 0.383 -1.2348 -0.7127 1.1056 1.6832 -1.5481 -0.4963 0.7752 1.8832 -0.557 0.7886 2.1599 2.5705 -2.5903 -1.3453 2.8905 -0.8437 0.9294 -0.001 -0.0002 -0.0005 0.0004 0.0006 0.0001 0.0001 0.0001 0.0006 0.0004 -0.0007 -0.0002 0.0002 0.0004 -0.0003 0 0.0008 0.0005 -0.0013 0.0003 0.0004 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000955C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.2924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16176790031288224970 10465860 228 18268999678490780729 10608611 8 18411417349240894537 10967382 1 18266741285722882885 10980938 120 18337110072813069312 11132069 177 18411412916982123872 11471102 20 18338794498999625117 11543360 7 15625931079865327513 12491281 212 18335708272791843592 13140716 1 18409444769593231400 13380535 21 18410019818585517719 13380535 76 18410290332637182738 13897977 150 18410008806437187349 14144814 61 18409729594734155416 14325111 11 18410574015237542080 14897335 6 18411696556864912261 15196674 1 18410573989631125700 15219456 202 18409452466454148355 15442244 35 18267020561860753082 15536298 74 18343302557056126430 15775835 57 18335706030824267581 16945 1 18338797797465871555 18186145 218 18201450172215441976 193761 8 14952091620802401479 200 152 18131342051396419391 20510252 161 18198910399218616433 21267235 1 18410582811351786726 21501502 16 18409725175102063875 21524375 3 18408881854047157231 2334 1 18338797930520063520 23402539 116 18271515468511506188 23402655 69 18343579625169837157 23463225 33 18335135397559241752 23559900 14 18273496767701909424 25 1 18337389348755994413 2748010 2 18410578417578825750 335352 9 18266458702834312982 5104073 3 18410011039524698584 528886 8 18410568491999062496 53812653 166 18412542098286133208 69090 78 18342454893541448207 7364860 26 18269557135149485814 7832392 63 18411698764072017956 9709674 26 18412549837611888071 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 300.6 6.39 2.32 0.61 1.09 0.18 0 -3.01 0 0.4 0 0.02 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 668.487 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.31 20 0.15 21 0.15 22 0.15 3 -0.31 6 0.31 7 0.31 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 2 3 4 5 6 7 rings 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings 15 0 0 0 0 0 0 0 1 1