6626 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 16 8 8 8 8 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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 17 27 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 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 25 26 27 -0.0023 -0.0235 0.0604 -4.7904 4.7803 -1.4202 1.4352 -1.9856 1.9786 -1.9876 1.9807 -3.1179 3.1096 -3.1201 3.1118 -3.6852 3.6762 -1.5565 1.5472 -1.5607 1.5515 -3.5528 3.5389 -3.5517 3.5477 -5.0472 5.0349 1.6164 2.3472 2.3462 -1.8261 -1.8338 0.5969 0.5793 0.1899 0.1869 0.1896 0.1862 -0.6246 -0.6294 -0.6249 -0.6301 -1.0319 -1.0377 0.4903 0.489 0.4868 0.4842 -0.9397 -0.9415 -0.9369 -0.9469 -2.0101 -2.0178 0.0001 -1.2592 1.2596 0.0046 -0.0048 0.0009 -0.0008 1.2095 -1.2094 -1.2066 1.2066 1.2106 -1.2107 -1.2054 1.2053 0.0033 -0.0034 2.1612 -2.1585 -2.1604 2.158 2.1552 -2.1589 -2.1527 2.149 -0.9154 -0.9254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019E200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.9539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 11602816921726694271 10618630 7 18412829062225649822 11046707 91 18340769247774175294 11543360 7 15791737420406750966 11578080 2 18410564089553277668 11640471 11 9078836208340741937 122479 349 9799396841725337322 12251169 10 15697999638896415053 12363563 72 18409448089539692743 12507560 40 14907910335841913130 12633257 1 15697995258030175895 12707595 3 18260546761818558209 12892183 10 15697728020859372050 13296908 3 18410567392382205877 14252887 29 18341045323882010776 14341114 328 15051447266590589787 15342168 16 9727639405909306787 1741750 31 9799397932684077340 1798214 55 9871752407414298627 1813 80 18341908384649022236 18186145 218 11891330911574321448 193927 3 18410583880761837090 19765921 60 8574439690500887749 19862831 5 16298386850894436458 200 152 17458069235705678770 20112054 13 10807932673874256906 20361792 2 18409166623279660365 20388580 30 18261678172173859517 20645477 70 18116709810773163719 20671657 53 18040436594280037884 20871999 31 16805319981436982007 21713013 43 16950287338216685795 21731228 192 12751234804935721012 21731516 1 18410580586521700193 22646028 28 18410575084668671975 23402539 116 18334578989025803922 23402655 69 14345791621917503902 23403322 49 18260545584897714562 23557571 272 17459173209425310724 25 1 12901544590204346540 27216 239 11239701003224411391 276578 36 11095889259020122164 3082319 5 15719389525207789411 3286 77 17846776312845136034 4028521 119 12612753518793676135 465052 167 18264219165680395231 5262128 65 16081378439890971382 633830 44 11458692872974622323 7097593 13 15338838638287302550 7970288 3 18410577283687490759 81228 2 18198060266098236457 83771 10 18413111658078106900 90316 7 16415206684823660625 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 330.22 7.98 1.87 1.47 0.07 0.75 0 -6.66 0 -0.01 0 0 0.17 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.615 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 184.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 1.32 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.65 4 -0.53 5 -0.53 6 -0.01 7 -0.01 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 3