4982352 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 32 33 34 35 36 37 38 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 25 25 26 26 12 13 21 36 22 37 23 38 24 8 8 27 10 11 14 12 15 13 16 17 18 19 20 21 28 23 29 22 30 24 31 25 32 26 33 22 24 27 34 27 35 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 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 32 33 34 35 36 37 38 -3.1408 -1.2961 -4.0212 0.3052 -2.4486 5.9219 5.9225 5.319 -0.3009 -1.2533 -0.8219 -2.6257 -2.2784 1.1552 -0.8245 0.0274 -3.5532 -2.809 1.8338 1.8341 -1.7472 -3.1119 -0.4803 -1.9518 3.2177 3.2182 3.91 0.2364 1.1078 -4.6188 -3.8831 1.3067 1.3071 3.7234 3.7241 -0.3236 -3.5382 -0.2882 0.4138 -4.7759 -4.2335 4.8703 5.062 -0.7454 -0.7438 -0.6691 0.038 -1.1023 1.2957 -0.8541 1.5005 -0.1461 -2.44 2.4962 -1.9008 2.7314 -0.2319 -0.2308 -3.49 -3.2203 3.7385 3.9406 -0.406 -0.4048 -0.4922 -2.6799 2.3978 -1.6845 2.885 -0.1667 -0.1646 -0.4701 -0.468 -4.7721 -5.0782 5.6412 0.0008 -0.0003 0.0004 -0.0006 -0.0001 -1.0978 1.0976 0 0 -0.0001 0 0.0004 0.0002 0.0002 -0.0006 -0.0001 0.0005 -0.0001 -1.2077 1.2082 -0.0006 0 -0.0004 -0.0004 -1.2077 1.2083 0.0002 -0.0009 -0.0001 0.0009 0.0001 -2.1562 2.1567 -2.1678 2.1683 -0.0006 0.0001 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004C065000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.7394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17618224353487094851 10319926 262 18269534085051629930 10411042 1 18266459999804276771 1100329 8 18410014373126415481 11049842 53 17832170241890294718 11056379 131 18411146809836209414 11578080 2 17317856368904951293 11582403 64 16693518233110112514 12107183 9 17758107108831726594 12173636 292 18122059806372632076 12236239 1 17676209039731666986 12553582 1 18337105786684271019 12788726 201 18261969525965909686 13140716 1 18339082704754493713 138480 1 16104730615355722117 13911987 19 18118110386819063757 13955234 65 16970276137598149217 14508225 48 18268981154581533591 14790565 3 17762622785252686824 14844126 61 18335417950230086858 15042514 8 18410298012381631899 15927050 60 17981323387854635303 16087824 20 18410293576635028301 17980427 26 17259891928032847253 19591789 44 17979645528767929403 20101258 96 18337684129594122888 20600515 1 18200891633404579633 20775438 99 17190615455033222847 20905425 154 18124323954069990044 21033650 10 18118148943009180014 21133410 127 16744823490832797084 21133410 221 17483627401259752624 21133410 32 15577826493416890746 21796203 349 17685253776742723763 23366157 5 17613719640697024143 23557571 272 18201164261012274972 23559900 14 18051405468429263067 255183 451 17910683385895065447 283562 15 18197774410998435377 3091708 16 9275430055897497363 335352 9 18338516447877110927 350125 39 17329716414197445249 4409770 3 18334849477381128741 469060 322 18195266442013124865 484989 97 18262227937696007767 5265222 85 18122921828469915870 6673363 416 18122642797799387748 6700243 42 17842034145401958932 7364860 26 17547013386973640015 77188 2 18122625217452817173 7808743 9 18265616477397499816 81228 2 18343588451575303307 9981440 41 17976261231603478881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.58 8.35 6.55 0.89 14.61 3.97 0 -5.42 0 -9.36 0 1 -0.13 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.16 10 0.03 12 0.08 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.13 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 1 9 10 11 12 13 rings 6 10 12 15 17 21 22 rings 6 11 13 16 18 23 24 rings 6 14 19 20 25 26 27 rings 27 0 0 0 0 0 0 0 1 28