3550423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 10 10 11 12 12 12 9 10 6 6 9 20 9 11 6 7 8 13 14 15 16 17 18 19 11 12 21 22 23 24 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1.9563 -1.7042 -0.5362 1.2056 -2.9487 -1.6654 -4.0624 -3.3966 0.7914 3.1732 2.5863 4.6007 -2.7453 -3.7377 -4.9529 -4.3507 -4.3014 -2.6162 -3.6063 -0.6513 3.122 4.8327 5.2389 4.8722 1.3175 -1.4794 0.5163 -1.0986 0.5301 -0.2826 -0.3335 1.1454 0.099 0.1453 -1.0749 0.5154 1.3392 -0.7963 0.2685 -1.1395 1.7473 1.7942 0.3707 1.5022 -1.9892 1.2886 -0.3488 0.8921 -0.3145 0.2321 -0.1907 0.2157 -0.2417 -0.0374 -0.8307 1.0828 -0.0648 -0.0203 0.2418 -0.0724 -0.9546 -1.7689 -1.0396 -0.1468 0.9492 1.4949 1.8288 -0.4101 0.4607 0.6676 0.1402 -1.064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00362CD700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17967250892922348660 11062470 55 18411417306406895868 11471102 20 18334009489115212172 12162725 195 18343865524062920269 124424 183 16877936139902939492 12932764 1 17313095367365644882 13380535 76 18408040723293930122 14144814 61 18409449163434439201 14325111 11 18410573980867039871 14445660 50 18409737256813399664 14897335 6 18408600379028255086 15775835 57 18410014325148253312 17834072 33 18271522095382046572 18186145 218 18336550425710656095 200 152 18272079531288484791 20201158 50 18334011687816857146 20279233 1 16805324383725687011 20645477 70 17895744093716956154 22485316 2 13117998907165874920 23402539 116 18060411431133888637 23402655 69 18339351990334456637 23557571 272 16056885723687911097 3248919 1 18342458140436360687 449060 50 18260271862405194244 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 234.97 8.13 1.3 0.8 0.22 0.06 -0.04 -1.12 0.32 0.02 -0.13 -0.54 -0.11 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 458.963 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 -0.08 10 -0.14 11 0.08 12 0.18 2 -0.57 20 0.37 21 0.15 3 -0.49 4 -0.57 5 0.06 6 0.57 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 acceptor 1 3 donor 3 5 7 8 hydrophobe 5 1 4 9 10 11 rings 12 0 0 0 0 0 0 0 1 3