9964226 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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 11 12 12 12 9 10 26 10 9 11 18 7 19 20 7 8 13 14 10 15 9 16 17 12 21 22 23 24 25 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 10 6 15 2 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 1.8678 -3.2327 -4.1132 2.8857 -2.2417 -0.7297 -2.0607 0.4833 1.7987 -3.2361 4.2534 4.3253 -0.7113 -0.6464 -2.0956 0.4671 0.4644 2.7268 -3.145 -2.2489 4.7327 4.754 3.9213 3.8994 5.385 -4.0005 -1.0872 -1.5276 -0.1209 0.8172 1.7496 -0.1372 0.5175 0.7171 0.0278 -0.3826 0.4012 -0.9748 -0.3602 -1.1106 0.7549 0.9365 1.6701 1.7296 2.1674 1.5424 1.1487 0.4126 -1.7629 -1.0089 -1.23 -2.0997 -0.4731 0.7663 -0.7789 0.3828 -0.4012 -0.0162 0.3702 0.3579 0.0368 0.0349 0.1748 -0.4543 -1.0919 0.4852 1.4387 1.4323 -0.1832 0.8 -0.1821 -1.3992 -0.4648 1.1478 0.1896 -1.4625 -0.5848 0.5531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00980AC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.2484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 13045941304743584720 11987891 38 18413110541713891398 12032990 46 18342463638273944504 12932764 1 13973678378237539256 14123238 8 16917065581688013744 14252887 29 17131838630050296414 14325111 11 18412826867666270608 17834074 16 18412547608861347990 17834076 25 14056717941848179740 190213 19 18408041823031930476 1986462 14 18336267851422836268 200 152 17704066300824645941 20201158 50 18413109463397447435 20279233 1 18410578387841310055 20645477 56 18187928305667163885 20645477 70 17988359256743574614 21061003 4 17775005717201629801 21119208 17 17530682108558402823 22485316 2 18114177540667498466 23402539 116 17968086551571008886 23557571 272 18338802208334390772 3248919 1 16443357437594665264 57812782 119 18410572894366979544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 219.38 8.79 1.27 0.74 2.68 0.03 0 -1.65 -0.69 -0.35 0 -0.23 -0.05 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 416.446 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 21 36 12 48 16 18 40 49 29 10 42 6 8 28 2 43 39 20 47 4 34 3 44 23 26 11 9 45 41 15 38 7 19 13 27 30 46 37 22 33 17 14 5 24 25 35 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.66 11 0.3 18 0.37 19 0.36 2 -0.65 20 0.36 26 0.5 3 -0.57 4 -0.73 5 -0.99 7 0.33 8 0.06 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 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 1 4 donor 1 5 cation 1 5 donor 3 2 3 10 anion 12 1 1 0 0 0 0 0 1 2