119411 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 31 15 8 8 8 8 8 8 6 6 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 10 14 29 15 30 16 31 14 15 16 11 17 18 12 19 20 13 21 22 14 23 24 15 25 26 16 27 28 1 1 1 1 1 1 1 1 1 2 2 2 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 28 29 30 31 -0.0847 1.7103 3.5534 -5.1085 2.6967 1.4931 -4.153 1.0922 0.3833 -1.6162 0.9334 1.8479 -2.8044 1.8782 2.2404 -4.0619 2.1213 0.9639 -0.2587 0.2043 -1.47 -1.8499 1.141 -0.0847 2.0408 2.5184 -3.003 -2.6049 2.3195 3.8153 -5.9279 -0.0239 4.7615 -3.5517 -0.9137 3.1201 -3.993 0.6213 1.097 -1.6204 0.3475 2.5473 -1.9634 -0.4579 3.468 -3.2678 -0.1708 0.8027 1.0098 -2.4149 -1.5858 0.1629 1.4135 2.6413 2.9038 -2.0531 -1.2085 -0.2147 -1.5329 5.3649 -4.3964 -0.7334 0.9974 0.2074 0.0341 0.2376 -1.0136 -0.8134 -1.1365 0.1188 0.2302 0.0632 0.565 0.4845 0.5798 -0.1739 -0.1716 -0.209 0.3446 -0.9662 0.6276 -0.8512 -1.0076 0.1622 1.6376 0.3733 1.5599 0.065 1.6305 0.5 -0.2692 -0.3903 -0.2709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D27300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.7457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11833330 49 17832139424919183362 12500047 106 17689161527389385788 12788726 201 17469602914886038443 13955234 65 18410016576339039891 14004458 79 17620487808880776230 14178000 22 17762047040307347888 14508225 48 17979064990559408374 15502722 9 18410011074280003507 15842332 3 17917439726761347891 17041 50 18118953712210459335 17539 30 17547281207890685558 1813 80 17986123902576092583 18785283 64 18335140950704172315 18915476 22 18264225762528155331 20645477 70 18336815460423300927 20671657 53 18268994181085681043 20711985 344 17471568833012720731 21304303 282 16975288218023618524 21426921 1 17546447778599622946 21524375 3 17900249012052079177 2255824 54 18341332274952702875 23526113 38 18114752546531011587 23557571 272 17832694682813472274 3057174 1 18194683906401444692 458136 41 18267030646776208737 532947 4 18340212981238142620 58779409 8 17689723381803802180 6025842 7 18339076103426806311 7364860 26 18410291432370070915 81228 2 17689715264172915472 9925002 15 17761797073643088060 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 297.91 6.81 6.23 0.89 11.05 2.42 0.02 -2.46 1.28 -10.54 1.04 0.11 0.08 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 551.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 58 2 42 67 69 16 38 29 18 54 47 60 68 20 70 25 26 43 64 46 19 44 49 48 5 41 11 53 33 31 66 4 65 24 10 62 6 39 63 27 57 56 22 3 15 32 51 17 12 28 21 34 9 13 50 55 59 35 37 36 23 61 7 14 45 30 40 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.5 10 0.17 11 0.06 12 0.06 13 0.06 14 0.66 15 0.66 16 0.66 2 -0.65 29 0.5 3 -0.65 30 0.5 31 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.57 8 0.17 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 2 5 14 anion 3 3 6 15 anion 3 4 7 16 anion 16 0 0 0 0 0 0 0 1 1