4762 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 8 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 6 3 5 16 4 8 14 7 15 6 17 18 19 20 9 10 21 22 23 11 24 12 25 13 26 13 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 4 8 14 3 1 4 1 3 7 15 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 -1.1485 -2.903 -1.455 -0.677 -3.3322 -2.5438 0.8136 -1.0541 1.7057 1.2925 3.0785 2.6653 3.5582 -1.3209 -0.8416 -3.1039 -4.4024 -3.1886 -2.8357 -2.7278 -1.1912 -1.6654 -0.0102 1.344 0.6433 3.7737 3.0394 4.6269 -1.3937 0.7944 1.0096 -0.2634 -0.3873 -1.6115 -0.1589 2.2297 -0.8529 0.631 -0.757 0.727 0.033 1.2451 -0.4636 0.6503 -0.5513 -0.2063 -2.4792 -1.8589 2.0449 3.0994 2.514 -1.4732 1.1676 -1.298 1.3367 0.1064 0.3383 -0.174 -0.0022 -0.4132 0.5756 0.1359 -0.1658 -0.8338 -0.9825 0.8788 -0.7544 1.1068 0.2903 1.0589 -1.4819 -1.1641 0.413 1.6475 0.736 -0.9166 -1.9055 -0.5655 -0.6748 -1.7981 1.5604 -1.3895 1.9241 0.469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000129A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.1372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18272365365092881640 107287 299 17775288291795209484 10857977 72 18408603690643056689 11132069 177 18412258462877588609 124424 183 18271517594752296110 12716758 59 18264770956664592650 12932764 1 18273210885366177198 13380536 127 17822004285790760048 13581323 91 18114178627315225858 15219456 202 18202562882419909554 15309172 13 17132115749091431502 15501101 241 18059017301243634760 15653759 3 18411698781589354442 15775835 57 18261393286977142217 16945 1 18334855000244860501 17844478 74 18342461430249557616 18175812 5 18201720677771604917 19049666 15 18055637218022018342 200 152 16916776392865624223 20201158 50 18131352981650577878 20279233 1 18343862212352958783 20281407 28 18411708694136724010 20528008 55 18272085006986684519 20645464 45 18272086093486900835 20645477 70 17417529094874711670 20715346 28 18201717370752281838 22802520 49 18198626531981934540 23388829 49 17262988659777619815 23402539 116 18336533984575925159 23557571 272 18409736149266011252 23559900 14 18339080381235293246 2748010 2 18339358681666461807 474 4 14762909040722040242 5902787 121 17824266123001077627 6333449 129 18412823581963522207 69090 78 18060696204503317519 7364860 26 18050575332575815125 77492 1 16805324383530501526 81228 2 18261397715389455173 8809292 202 18341056241821024962 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 5.65 1.64 1 0.68 0.42 0.01 -0.84 0.7 -0.97 -0.29 0.43 0.12 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 533.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 7 8 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.36 2 -0.9 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.27 4 0.42 5 0.27 6 0.28 7 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 1 2 donor 6 1 2 3 4 5 6 rings 6 7 9 10 11 12 13 rings 13 2 0 2 0 0 0 0 1 1