737680 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 8 16 10 16 12 5 9 12 6 14 11 12 13 10 11 14 17 15 21 15 22 18 23 24 25 19 26 20 27 20 28 29 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 -4.1515 -5.1379 0.559 1.3156 1.0486 2.1934 -1.1656 -3.2551 2.6775 -3.8185 -1.9257 0.2646 -1.7346 3.2046 -3.0835 -5.342 3.4842 4.591 4.8649 5.4109 -1.4939 -1.1306 -3.5312 -5.6888 -6.1189 3.0743 5.0224 5.524 6.4871 -0.5238 -0.3365 2.0745 0.0035 -1.2995 -1.9661 0.5943 -0.1103 0.1902 -0.0032 0.1824 0.9206 0.7052 -1.0831 0.4025 -0.6657 1.3012 -1.2861 1.0853 -0.1853 0.0941 1.0277 0.4858 -1.7032 -0.0078 2.2938 -2.2714 1.9246 -0.3224 -1.6339 0.5569 -0.3124 0.0989 0.3494 0.3815 0.1709 -0.6969 -0.0537 0.554 -0.922 -0.018 1.4482 0.1364 1.6488 -0.8322 -0.3234 0.0583 -0.3991 -0.212 -1.9131 2.2928 2.6326 -0.8997 -1.2383 -0.4682 0.2029 -0.6069 -0.2765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B419000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676763289068426936 10366900 7 18114469993928784048 10447042 23 18261105262534215350 10912923 1 17989211438605870664 11045515 52 18408317787724668165 11046707 91 17561078112188300933 11471102 20 18333733524724070868 11615757 297 18343021077689574504 12107183 9 17196029045696191731 12236239 1 18060140942192962337 12596602 18 17561361807293903882 128620 24 18335422361324847726 13167823 11 18131352994408710303 13583140 156 16443348706316601360 13760787 5 18410015437645191740 13862211 1 18335981970506232978 13911987 19 17968393328574607092 14386348 63 17530688709986407955 15375358 24 17385443223835866017 15788980 27 18335701624235262332 15961568 22 15358270402201472292 17349148 13 18333733503043506392 17834072 33 17988924483039971344 1813 80 18270413714889839476 19489759 90 15574712499706800299 200 152 18411418401723906633 20028762 73 18342734071207404774 20279233 1 17240489099745367538 20645477 70 18186799141484786986 21267235 1 18411427185232798230 22646028 1 18131069328988174640 22646028 28 18201718435872665663 2297311 6 15769785666468478361 23175994 123 17749396979063041461 23402539 116 18412263904516789032 23557571 272 16515399642722548140 23559900 14 16153426113240117618 2871803 45 18187081724488817090 29717793 49 18131633352767855404 314194 84 18342738524470603987 34797466 226 15984828189774458352 351380 3 17989202664103976303 474 4 18056752367990443968 5104073 3 18263922147047917792 5283173 99 17241034406152927133 542803 24 18060142037288206097 602551 16 15913036651484860006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.04 12.1 1.44 1.13 0.23 0.03 0.11 2.19 -1.69 -1.37 0.02 1.44 -0.05 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.262 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 18 10 15 8 12 3 11 4 7 14 9 5 19 17 6 16 1 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.08 11 -0.15 12 0.49 13 -0.15 14 0.23 15 -0.15 16 0.56 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.15 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 0.56 5 -0.42 6 -0.23 7 0.09 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 8 10 16 rings 5 4 5 6 9 14 rings 6 7 8 10 11 13 15 rings 6 9 14 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1