24764 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 14 14 8 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 1 1 1 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 6 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 -1.5844 1.5843 0 -1.9405 -2.7876 -1.9073 2.7877 1.9136 1.9341 -2.9891 -1.317 -1.7375 -2.6303 -3.8211 -2.6473 -2.9556 -1.6834 -1.2846 2.6439 2.6341 3.8212 2.9616 1.6958 1.2891 1.3125 1.725 2.9832 0.0027 -0.0024 0.0012 1.5207 -0.0155 -1.5262 -0.0016 1.5341 -1.5129 1.5346 1.5248 2.4352 -0.9036 -0.0238 0.87 -1.5632 -2.4349 -1.517 -0.8918 0.8819 0.0056 1.5682 2.4387 1.5366 -1.5057 -2.4313 -1.5297 -0.086 -0.0858 -0.624 0.9653 -1.5314 0.9641 -1.5311 0.9507 0.9782 1.277 1.8638 0.4004 -2.1504 -1.173 -2.1583 1.2745 0.3978 1.8633 -2.1505 -2.1577 -1.1727 1.2628 0.3756 1.8485 1.8781 0.422 1.2881 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000060BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 18410575136202686614 12932764 1 18410291415237661559 14648413 74 17775298135660168680 14817 1 9383117779157162328 15775835 57 18260838055053668689 15852999 172 17824230848197396059 16945 1 18410573989446425106 18186145 218 18339347609684118525 18342897 137 16806155558592189251 19973954 147 17632578244766661089 20082192 1 17313103059546538008 20653085 51 17489314031878398417 20653091 64 18271796917876473752 20711985 344 18129108818204602240 23235687 12 16343156799682446117 23552423 10 17203609285047813719 3248919 1 18408324363118430110 5084963 1 17967247576907052155 8030462 33 18410854352037155573 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.77 4.52 1.61 1.56 0 0.01 0.38 0 1 0 -0.85 0 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 354.533 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.4 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 9 1 0.54 2 0.54 3 -0.59 4 -0.08 5 -0.08 6 -0.08 7 -0.08 8 -0.08 9 -0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 9 0 0 0 0 0 0 0 1 1