67495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 6 3 4 15 16 5 7 6 8 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 23 24 0.0001 0 1.2745 -1.2746 1.3809 -1.381 2.4065 -2.4066 2.6022 -2.6021 3.616 -3.616 3.7133 -3.7131 0.0001 -0.0001 2.3527 -2.3529 2.704 -2.7038 4.4819 -4.482 4.6549 -4.6548 -1.816 1.3341 0.6463 0.6462 -0.7529 -0.7529 1.4263 1.4263 -1.3473 -1.3473 0.8275 0.8275 -0.5589 -0.559 1.4258 2.3517 2.5113 2.5112 -2.4294 -2.4295 1.4431 1.4432 -1.0278 -1.0278 0.574 0.668 0.2404 0.2407 0.1929 0.1926 -0.0477 -0.047 -0.1548 -0.1557 -0.3988 -0.3982 -0.453 -0.4534 1.7615 0.2557 0.0027 0.004 -0.1982 -0.1996 -0.6236 -0.6226 -0.7229 -0.7236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000107A700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.1188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18339913823259043371 10608611 8 18410008874919514520 10967382 1 18410293588264376826 11132069 177 18412820291828604504 11471102 20 18411134736350642366 13221675 6 18412824685627783299 13296908 3 18201719569627863829 13380535 76 18408885157140862522 13571099 22 18342740693592164060 14144814 61 18410856546770751096 14325111 11 18409166610267949832 15196674 1 18410855460128194335 15442244 35 18122343484762374450 15536298 74 18343300366606864264 15775835 57 18260832561785150975 16945 1 18411136935104918155 18186145 218 18334294240719453004 19422 9 18201723933462401077 200 152 17846497032380286054 20201158 50 18341897380937482790 20361792 2 15123507012501702017 20523700 14 18335139803800113687 20645476 183 17603871147369658938 20645477 70 18342738485768393439 21267235 1 18411709772083954943 21501502 16 18410855430068665507 221490 88 18338524148209802578 231179 274 17385994057681296669 2334 1 18410574019511196209 23402539 116 18411410714022408836 23402655 69 18412262809252740412 23463225 33 18337669715784246874 23559900 14 18343018887831097552 25 1 18261110729652984867 2748010 2 17186158111338017747 2871803 45 18336537313713799071 3312278 4 18413110567293518465 353137 74 18409729517466981201 4028521 119 18187355515848247877 474 4 16806738463232966628 5104073 3 18410855460128169274 5262128 65 17916888832306444172 528886 8 18408317783033243472 57096353 35 18411136978080945717 69090 78 18343298184589684063 7364860 26 18200589340626647840 8809292 202 18335987557361938371 93112 12 18410855464428429988 9709674 26 18412269466710732846 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.96 6.68 1.85 0.75 0 0.19 -0.02 -0.42 1.73 0 -0.15 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.724 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 156.4 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 22 1 -0.2 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 4 -0.14 5 0.1 6 0.1 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 1 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1