54729360 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 16 9 9 8 8 7 7 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 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 14 15 15 15 16 17 17 17 18 19 20 21 21 21 12 14 16 16 18 33 19 12 13 10 19 25 9 10 12 11 16 14 13 17 15 18 21 22 23 24 26 27 28 20 20 29 30 31 32 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 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 25 26 27 28 29 30 31 32 33 -0.4294 -0.4052 0.6053 -3.4593 -4.2236 2.0873 -2.0422 0.26 1.1916 -1.1664 2.5496 0.7811 2.9267 -1.6758 4.3806 0.7767 3.5747 -3.0661 -3.4174 -3.9152 4.667 4.9906 4.7213 1.4881 -1.6741 3.8586 4.4736 3.2301 -4.9903 4.307 5.7461 4.2008 -4.4318 -2.486 2.6751 3.0924 -2.9183 1.7744 -1.6211 1.031 0.0038 1.0618 -0.0449 0.7628 -1.2839 -0.5651 -1.3259 -0.918 2.4983 1.8478 -1.6044 0.8486 -0.5664 -2.2619 -0.194 -0.9306 3.0998 1.9722 2.057 1.6017 2.7744 -0.7101 -2.2847 -2.4482 -3.0905 -2.9415 -0.153 0.7935 -1.0789 -0.1293 0.1727 -0.1414 0.0912 -0.0103 0.0403 0.0103 -0.0004 -0.0988 -0.0895 -0.0602 -0.1338 0.1366 0.0509 -0.0538 0.1029 0.0242 0.5266 0.4156 -1.175 0.7067 0.1163 1.087 -0.5234 -0.4189 0.033 1.5612 0.5413 -0.0174 -0.1148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431A9000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.8406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341607114178788311 10608611 8 18340204188965307969 10967382 1 18267587914139893351 1100329 8 18339362967853951785 11578080 2 17532627153576817012 116883 192 18198913509075443550 12403259 226 18338512075188485335 13132413 78 18412546547703654788 13140716 1 18411978044578922914 13583140 156 14548434926573971182 138480 1 14663861231882059760 14178342 30 17836909459080829786 14790565 3 18051704247581607889 15042514 8 18338516326911248514 15196674 1 18411701010339725322 15442244 35 18411136956711668698 15536298 74 18342738550545966578 16945 1 18126014775456749390 17492 89 18266176312851090307 17804303 29 18413110537218308158 1813 80 17458059353244478380 19591789 44 18410292523260667598 21267235 1 18411428301534203787 21421861 104 17681835111919434642 21501502 16 18338238270675212279 221490 88 18264213688826667363 2334 1 18411982498238423550 23366157 5 18042684090773934036 23402539 116 18270953540528166798 23463225 33 18410293618635096470 23557571 272 17771632252783001286 23558518 356 18263085577496905475 23559900 14 18343299233125979274 2748010 2 18412261735542369918 335352 9 18339361842593612845 34934 24 18337948970178664379 350125 39 18338804536881378297 4409770 3 17826780443937422084 5104073 3 18412546534834519347 633830 44 17095246925236241136 7364860 26 18125159595965541952 7832392 63 18411698781499670507 81228 2 18123488089346593834 8809292 202 18335424547247189930 9709674 26 18192715759139853379 9981440 41 17399231344609701536 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.77 7.81 3.36 0.68 0.75 0.76 -0.02 -2.51 0.51 0.09 -0.08 0.11 0.12 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 874.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.06 11 -0.14 12 0.3 13 0.17 14 -0.01 15 0.14 16 0.82 17 0.14 18 0.12 19 0.62 2 -0.34 20 -0.14 25 0.37 29 0.15 3 -0.34 33 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 9 -0.14 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 8 1 21 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 8 10 12 14 rings 6 6 8 9 11 12 13 rings 6 7 10 14 18 19 20 rings 21 0 0 0 0 0 0 0 1 44