5362066 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 17 17 8 7 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 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 14 16 13 6 7 28 6 8 22 23 24 25 9 10 11 26 27 12 13 14 15 29 30 31 16 32 17 18 19 33 20 20 34 21 35 21 36 37 38 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 7 4 10 9 12 13 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 0.2631 -4.9114 0.3748 1.4373 3.8633 2.5922 0.1663 4.147 -0.9166 -0.0086 5.4524 -2.2587 -0.7212 0.0213 -0.2043 -3.3151 -1.9562 -0.149 -0.3745 -3.1553 -0.3468 3.7828 4.7088 2.7044 2.497 3.339 4.2041 1.5768 6.2973 5.6384 5.4185 -2.4321 -0.2276 -1.8515 -0.1302 -0.5283 -4.0424 -0.4793 1.3361 -0.5021 -2.8685 -0.5182 -0.487 0.3388 -0.0566 -1.399 -0.8454 1.4104 -2.1588 -0.3155 -2.3315 2.1103 2.0563 -1.1366 -3.1558 3.4947 3.4407 -2.5721 4.1598 -1.0958 0.1963 0.9684 0.9949 -2.1252 -0.8 -1.5177 -1.4697 -2.8012 -2.7923 0.7547 1.5106 -4.2342 4.0705 3.9587 -3.1934 5.2378 -2.5186 -0.25 0.3071 0.3614 0.6577 0.4795 0.2438 -0.5386 0.1498 0.203 -0.3603 0.0091 0.192 -0.9913 1.4135 -0.0825 0.0829 -0.9762 1.4286 -0.0448 0.2339 1.5671 0.804 -0.4106 1.3526 -0.6771 -1.455 0.4431 -0.2613 -1.2267 0.5318 -0.025 2.3533 0.1096 -1.898 2.3707 -0.123 0.2459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D19200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.2763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17691138032879218368 1100329 8 18341337690959711233 11640471 11 14792192621456605333 12788726 201 18262797359411186002 12954195 1 18125725578503692358 13004483 165 18411414016805013834 13132413 78 18340205309894068261 13134695 92 17987792055068065137 13140716 1 18409722993617848426 14022347 108 18333723637451127194 14863182 85 16460518975800983654 14866123 147 18053670178708860234 14955137 171 18336563689039580787 17980427 23 17274834600745428001 20510252 161 18340760447634106024 20600515 1 18272382982985367761 21285901 2 18130514028567089750 21330990 113 18337383825575874873 22149856 69 17109886085981772067 22907989 373 18263360309522317278 23366157 5 17611172046137568795 23419403 2 17631145589843027033 23557571 272 18341052913353161782 23558518 356 17975424511950397858 23559900 14 17836074946497418939 266924 87 18122900928388627735 283562 15 18338234839091548402 3027735 51 18125998265434165278 3178227 256 18335997449663456811 350125 39 17834397817571244306 59755656 520 17765439747212969224 6443956 14 18339360880521184975 7364860 26 17763180641153258144 81228 2 18336553737562867416 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 425.06 6.82 5.04 1.31 4.75 3.6 -0.63 -8.18 -0.53 -0.67 0.41 0.25 1.18 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 880.871 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 243.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 8 9 4 5 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.03 12 -0.15 13 0.54 14 0.18 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 28 0.4 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.87 6 0.37 7 0.07 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 10 14 15 18 19 21 rings 6 9 12 13 16 17 20 rings 21 0 0 0 1 1 0 0 1 3