41987 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 35 7 7 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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 18 18 19 17 5 11 12 14 19 6 7 8 6 20 21 22 9 10 13 14 15 23 16 24 25 26 27 28 29 30 18 31 32 17 33 17 34 19 35 36 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 4 7 8 6 5 22 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 29 30 31 32 33 34 35 36 -5.9871 2.7167 1.8934 0.1124 2.1747 0.7119 -1.3655 0.917 -2.1537 -1.901 2.5662 4.123 1.4161 1.1665 -3.5406 -3.2879 -4.1078 2.1688 2.377 2.261 2.7592 0.0832 -1.7229 -1.2719 1.5169 3.0713 3.0035 4.5171 4.7475 4.2344 1.2311 0.7936 -4.1653 -3.7137 2.5783 2.957 0.2787 2.6153 -2.9937 0.2306 1.6226 1.381 0.2439 -0.9863 -0.0702 0.5684 2.1598 2.8811 -1.2369 -1.865 -0.0595 0.5793 0.2654 -2.3882 -3.2264 1.9992 0.6961 2.2563 -0.3245 0.815 2.0757 1.2044 2.8959 3.6605 1.9871 3.2548 -0.5665 -1.7054 -0.3068 0.8344 -2.6227 -4.1373 -0.3311 0.03 0.9367 0.3219 0.9572 0.702 0.1643 0.0731 1.2516 -1.0647 -1.3516 0.3302 -1.1845 1.0958 1.1032 -1.2132 -0.1291 -1.3876 -0.3042 1.9847 0.9199 0.8737 2.216 -1.9155 -1.6523 -1.5313 -2.0371 -0.3314 0.2194 1.3542 -2.0185 2.1024 1.9578 -2.1802 -2.3635 -0.4103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A40300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.262 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 10764073 3 15941423718400674136 12532896 13 18053940942416727988 12553582 1 17980212889305111011 12592029 89 18408878564418668088 12644460 14 18131641079893964611 12707595 3 18192998119111864035 12730499 353 18337962285109648817 12788726 201 16965485569577473706 12895836 83 17682701845147410324 133893 2 18338251366241605312 13533116 47 18272369768383601067 13681431 1 18269554927694122450 13955234 65 18411139125838984667 15163728 17 17823719596813166716 15502722 9 18411138038980188765 15906896 17 17688023537217527130 1813 80 17772197405384992366 18915476 22 18410866477041244195 20361792 2 18055630608036013111 20369508 70 18189612748743165547 20388580 30 18129384804234038887 20554085 129 17845355808415676368 20567600 347 18339359802621478894 20600515 1 17479163172868823048 20645477 70 18413386515122254711 20671657 53 18122341281291378819 21033648 29 13697242596888664165 21054139 6 17984970755612586623 21524375 3 18194960979348029496 22182313 1 17896056467426684635 2255824 54 18342739572474305207 23114952 82 18334013856870462861 23419403 2 17621373195156986310 23557571 272 16950557749526226629 23558518 356 17334760367775970804 23559900 14 17676497116157741727 23598291 2 17845669036259406377 266924 1 17774452602649625801 3060560 45 18340767164720805348 312423 11 18129670699423044305 3286 77 18189893115829134943 4340502 62 18337958995244009635 458136 41 18338529641124678281 474 4 18341613762809099288 59755656 215 18408605859586061420 6025842 7 18341607127485326295 6049 1 17968101854988078813 6138700 20 18412551981934179270 633830 44 17844269490532027808 6669772 16 18341053025549520342 7364860 26 18412825763664418690 7615 1 17632301112624099985 81228 2 17261872148764186392 81539 233 18337389439061194248 8272917 22 18411697686293786961 84936 31 18412261727031479038 9841814 1 18263640658753710371 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 386.99 8.48 3.41 1.38 12.58 1.07 -0.15 -3.29 -0.95 -6.92 -0.1 -0.08 0.16 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 803.586 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 20 21 23 18 14 12 16 11 4 19 22 5 15 3 17 9 13 6 8 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 10 -0.15 11 0.27 12 0.27 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 0.16 2 -0.81 22 0.15 23 0.15 24 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.06 5 0.41 6 -0.29 7 0.03 8 0.03 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 cation 1 3 acceptor 6 3 8 13 14 18 19 rings 6 7 9 10 15 16 17 rings 19 0 0 0 1 0 1 0 1 1