5745355 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 30 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 7 22 8 23 9 25 10 26 12 30 11 13 24 8 9 14 10 15 11 16 12 17 18 19 20 21 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 14 1 1 8 2 7 10 15 1 1 9 3 7 11 16 1 1 10 4 8 12 17 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 30 0.2597 -1.1701 1.3382 -2.4585 -3.9157 3.8742 0.1597 -1.1702 1.4107 -2.4122 2.7082 -3.7297 5.1056 0.1357 -1.2446 1.439 -2.3496 2.7029 2.7771 -3.7592 -4.5744 0.8687 -1.0574 3.8643 1.3149 -1.7823 5.1625 5.2021 5.963 -3.873 1.6641 -0.6672 -1.5365 1.0614 -1.1747 -0.4736 0.4889 -0.2315 -0.3872 0.6583 0.3732 -0.0358 0.2604 0.7964 -1.1228 -0.7273 1.56 0.6816 1.2712 -0.3527 0.6381 2.2766 0.1192 -0.7986 -1.2309 1.7473 0.6017 1.1237 -0.3967 -0.8766 -0.699 -1.5819 0.7116 1.3685 0.4792 -0.0588 0.1035 -0.2236 -0.129 0.0013 0.1846 -0.3455 0.1892 1.156 0.41 -1.1712 -0.62 1.2372 -0.4391 -1.3919 -0.167 -0.2532 -2.143 -1.0253 1.6345 1.498 1.2279 -0.4774 0.0127 1.4039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057AACB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17967255291016338956 11062470 55 10809344434103860234 12032990 46 18335706035345997270 12932764 1 17774140354089411154 13214271 11 18335134280466954805 14123238 8 17489869353948581980 14993402 34 18201429273041626053 17834076 25 13695864822581688351 18175812 5 15864360172137663710 190213 19 18342176656943484060 19422 9 18271249326567853642 200 152 17748821929948889443 20201158 50 17022904527569103459 20279233 1 16081374020511918435 20645464 45 15267346236418408173 20711985 327 18187654604159090628 20871999 31 12685097033668918833 21061003 4 17749113287587696484 22485316 2 17894625933319601163 23402539 116 14779537998202532455 3248919 1 16226341317309266103 449060 50 17418374705627240844 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 233.21 8.11 1.19 0.95 5.58 0.03 -0.07 -0.57 0.93 -0.29 0.08 -0.51 0 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 434.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 145.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 47 10 17 23 48 16 1 44 30 49 43 12 15 29 9 11 31 18 40 39 46 33 19 36 35 41 24 42 14 7 38 25 21 4 8 50 13 22 51 34 27 5 28 32 2 26 20 37 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 11 0.27 12 0.28 13 0.27 2 -0.68 22 0.4 23 0.4 24 0.36 25 0.4 26 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.9 7 0.28 8 0.28 9 0.28 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 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 13 4 4 0 0 0 0 0 1 1