7084 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 16 7 7 7 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 2 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 5 8 9 18 19 6 7 13 34 35 6 10 15 8 12 14 10 16 20 12 13 17 21 14 22 16 23 24 25 26 27 28 29 30 31 32 33 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 34 35 0.1499 -4.7054 0.4575 5.2783 -1.0936 -0.7298 1.6187 1.629 -3.4806 -2.377 4.058 2.8437 4.0641 2.8565 -1.8657 -3.1423 5.3306 -5.0655 -5.8265 -2.6044 2.8365 2.8727 -1.6193 -3.9067 5.921 5.9209 5.1456 -4.6719 -4.6703 -6.1532 -5.7694 -5.7691 -6.7823 6.1678 5.2605 -1.7693 -0.3712 1.3864 -1.5001 -0.5776 0.8671 0.6051 -0.7926 0.0148 -0.9649 0.6083 1.293 -0.78 -1.4767 1.8311 1.4456 1.39 -1.8123 0.6034 -2.026 2.3821 -2.566 2.8886 2.213 1.1636 1.1631 2.4699 -2.2786 -2.2784 -1.9245 1.2123 1.212 0.0724 -1.021 -2.5115 0.0014 -0.0006 0.0005 -0.0001 0.0006 0.0005 0.0002 0.0004 -0.0003 0.0002 -0.0006 -0.0003 -0.0004 0.0001 0.0008 0.0001 -0.0009 -0.0012 -0.0003 0.0003 -0.0005 0.0004 0.0012 0.0001 0.8932 -0.895 -0.0012 0.9067 -0.9084 -0.0023 -0.9072 0.9068 -0.0003 -0.0014 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.5437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.484 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410573994247813926 11578080 2 16735786733037332071 11806522 49 18408886252146279477 12107183 9 17690280408838774955 12236239 1 18131633383191237719 12403259 226 18410285896115703796 12403259 415 18334569118658578356 13167823 11 18411980251938872750 13288520 33 18412264999738581383 13533116 47 17917993845908846658 13862211 1 18411978083402673791 14341114 176 18408328782581670875 14787075 74 18411136969554353259 15196674 1 18410573976566817284 15536298 74 18413388722598054284 17492 89 18339360738782652034 17834072 33 18412825802166137190 18522853 276 18412263930439554081 19141452 34 18343584066703967911 200 152 18201999936993655057 20261772 1 18059854008365871639 20510252 161 18271808986386708361 20645477 70 18341333306256641494 21267235 1 18411144602049108038 21652331 79 18410292514570123004 23402539 116 18412538825879782415 23402655 69 18343018895534795901 23559900 14 18339919415206268600 2871803 45 18333446525860274403 3004659 81 18334014965578407022 335352 9 18410855442985450174 34934 24 18410851096541927658 350125 39 18411138039086073512 351380 180 18409166623179251547 3545911 37 18410575111113566100 4073 2 18041285451526878699 4214541 1 18410293571327412481 4340502 62 16515684446335843026 4463277 17 18410857655473823433 474 4 17531535398934387508 474229 33 18412262856497373982 5104073 3 18411981330107585712 542803 24 17131837564170270281 59755656 215 18337392630364599687 69090 78 18342173379683217494 7495541 125 17703503380556174938 77779 3 18411419488245117856 9709674 26 18410581668985613454 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 379.92 12.17 2.01 0.61 2.3 0.14 0 0.62 -0.01 -0.13 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 813.209 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.2 10 -0.14 11 -0.14 12 -0.15 13 0.1 14 -0.15 15 -0.14 16 -0.14 17 0.14 18 0.35 19 0.35 2 -0.09 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.63 34 0.4 35 0.4 4 -0.9 5 0.12 6 0.42 7 0.18 8 0.1 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 cation 1 4 donor 6 1 3 5 6 7 8 rings 6 5 6 9 10 15 16 rings 6 7 8 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 1