43192440 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 17 8 7 7 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 12 13 13 14 15 16 16 16 14 9 5 7 18 8 9 23 6 9 17 8 11 10 19 20 13 12 21 22 14 24 16 25 26 15 27 15 28 29 30 31 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 3 6 9 17 3 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 -3.8406 1.0983 1.247 -1.1289 0.2182 -1.1712 2.5545 -1.9183 0.1692 3.6161 -1.7453 4.9933 -3.2418 -3.0857 -3.8268 6.0621 0.3754 1.0333 2.8449 2.5313 3.3469 3.6569 -1.4606 -1.1674 5.2651 4.9663 -3.8106 -4.8686 5.8374 7.0378 6.1378 -2.9701 2.717 -0.211 2.1883 0.4398 -0.0263 -0.0863 1.0441 1.9267 -0.8051 -1.2763 -0.7048 0.9204 -1.4289 -0.3401 -1.3874 0.3563 -1.2049 0.9641 -0.5263 -1.8624 -0.3678 3.0883 -2.1095 0.3483 -1.1656 1.7612 -0.4692 -2.4507 -1.3044 -0.9266 -0.1983 -0.275 0.2014 0.2548 -0.5936 -0.2746 -0.4306 0.2131 -0.202 0.4003 -0.4137 -0.2566 0.5849 -0.0439 0.4517 0.5821 -1.6759 0.2892 -0.5345 -1.4355 0.5187 1.406 0.5811 -0.8005 -0.3942 -1.2509 0.9647 0.7363 0.7139 0.0932 1.5721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0293107800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18409728460857585854 11769659 78 18338518667931493357 12553582 1 18334002891592232811 13140716 1 18342746260139052089 13214271 11 18272929384434786764 13288520 33 18410293601181102598 13740256 8 18409450331897892526 14178342 30 18059030405605878411 15375462 189 18186803573452887978 15415430 10 18410854390845186246 16945 1 18270136642718570509 17804303 29 18272653445649957824 1813 80 17749686090554577046 18186145 218 12901552359689194966 200 152 17240767251018706106 20281475 54 18336267941469365572 20600515 1 18201169758096101772 21267235 1 18409457989545064963 21501502 16 18196664097390415509 21650355 55 18413107238588628745 2297311 6 18271536295403711742 23366157 5 18043815505361171940 23402539 116 18409725145369823246 23557571 272 18058743377563385236 23559900 14 18340195392661594713 23622692 118 18270958080846772863 25147074 1 18268728262707291789 335352 9 18410856564836772391 43471831 8 17619909895108834144 5104073 3 18271813470247799513 5486654 36 18188501275689570907 5902787 121 18410576227129654402 7364860 26 18126850631785155793 76465 3 18339641269235316167 7970288 3 18338231682238708470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.31 9.95 2.63 0.74 15.24 0.17 0.01 -7.85 1.73 -1.93 -0.11 0.06 -0.03 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 649.949 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 21 48 45 52 13 4 38 20 17 37 22 27 49 5 50 30 12 19 9 42 54 24 2 23 32 3 25 53 11 41 56 39 29 47 15 26 34 43 36 55 35 7 46 40 8 33 16 44 18 51 31 10 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 11 -0.15 13 -0.15 14 0.18 15 -0.15 18 0.36 2 -0.57 23 0.37 24 0.15 27 0.15 28 0.15 3 -0.9 4 -0.55 5 0.47 6 -0.14 7 0.27 8 0.12 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 4 5 6 8 9 rings 6 6 8 11 13 14 15 rings 16 1 0 1 0 0 0 0 1 3