157815 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 7 7 7 7 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 13 13 13 14 14 14 15 16 6 7 18 10 15 23 7 16 12 15 12 16 8 9 17 10 11 19 20 21 22 12 13 14 24 25 26 27 28 29 30 31 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 1 8 9 17 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 -0.4415 2.5242 0.1887 4.0069 2.4715 -1.8287 0.5059 -2.5434 -2.4427 1.8323 -3.5893 2.7743 -4.2618 -4.1889 3.8219 1.1705 -1.8718 -0.153 -2.1772 -1.8969 -2.4088 -3.4891 2.151 -5.3132 -4.2113 -3.7837 -5.279 -3.9581 -3.8558 4.5771 0.8697 -1.1961 -1.4922 1.0716 0.1693 1.8716 -1.0083 -0.1894 -0.3887 -2.3565 -0.404 0.4603 0.6147 1.047 0.8962 -1.0998 2.0042 -0.3693 -2.1003 -0.6837 -2.8191 -3.0564 -2.2476 -2.4185 0.7446 2.1402 0.7141 0.7886 1.9509 0.3215 -1.7852 2.992 0.2364 -0.5302 0.6936 -0.4322 0.377 0.6083 0.2845 -0.5624 0.9706 -0.0803 -0.5423 -0.0279 -1.7512 0.7691 -0.7269 0.714 1.4966 -0.1211 -1.5465 1.8007 0.1272 1.2758 -0.6901 -1.7895 -1.7227 -2.6782 0.7331 0.9523 1.6356 -1.0843 1.0465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002687700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.0995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17677034773270433461 10608611 8 18265331883709542665 10922523 26 18336548334093159991 11471102 20 18342736312825839932 116883 192 17771921436772308012 124424 183 18411700976106827894 12500047 106 18187080671853025635 12654215 9 18412822521307125056 12932764 1 17748820839021973811 13134695 92 17846777412483591584 13294875 104 18044629006309832715 13296908 3 18341900743844193098 13571099 22 18202566176633536238 14911166 2 18411136905119300743 15219456 202 18339081617478739362 15375358 24 18343579651150364474 15848700 24 18059569149123392244 17041 50 18410293627008850624 18186145 218 18409444774220494737 18219364 16 18334018281108575969 19049666 15 18336549425004615851 200 152 17418375774736454898 20201158 50 18341897381058795582 20233049 118 18187358792533871476 20645477 56 18260269685210112059 20645477 70 18060423525371547006 21069387 34 17418372493471163927 221357 26 18270387309942781821 22802520 49 18338799021710957617 22926399 65 18040995133233285869 22943178 12 18338236093074130331 231179 274 18040708135076384005 23402539 116 17988641826857544540 23402655 69 18272366451735386341 23557571 272 18041842955440344357 23559900 14 18411140225994326666 25 1 18337389340593490099 2748010 2 18267585890983385371 2838139 119 16589734455082319212 4028521 119 18262226751699607925 4072396 5 18340470202666499290 5161694 15 18410012130573011143 6049 1 18264215883828944051 6438718 38 16987176941339938857 74978 22 18341613749913550499 7615 1 15195296372962975859 81228 2 17984156872158064016 8809292 202 18408610270343160763 93112 12 18343580776252506495 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 304.37 8.24 2.01 1.1 2.11 0.25 -0.24 -1.08 -2.44 0.15 0.51 0.97 -0.15 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 639.101 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 40 26 4 30 21 8 25 32 34 41 12 43 39 2 27 13 20 7 37 9 29 35 17 36 16 23 14 42 33 28 44 15 19 11 38 10 3 22 5 31 24 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.87 10 -0.15 11 -0.28 12 0.48 13 0.14 14 0.14 15 0.04 16 0.47 18 0.4 19 0.15 2 0.03 23 0.27 3 -0.62 30 0.15 31 0.15 4 -0.57 5 -0.57 6 0.51 7 0.41 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 3 1 3 7 cation 3 11 13 14 hydrophobe 3 2 4 15 cation 3 3 5 16 cation 5 2 4 10 12 15 rings 6 3 5 7 10 12 16 rings 16 1 1 0 0 0 0 0 1 8