5569 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 39 9 9 9 8 8 8 8 7 7 7 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 4 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 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 36 37 38 39 4.3898 4.425 4.4516 0.1771 0.4022 -1.7127 -1.5554 -1.8107 -0.4605 -0.3033 -2.5358 -2.569 -0.4096 -1.5739 -4.0253 0.2631 0.3403 2.3923 1.6569 1.7341 -2.2903 -4.869 3.883 -3.1769 -3.1779 -2.1308 -2.5217 -0.9126 -0.9438 -4.5033 -4.0978 2.1898 2.3358 -2.9041 -2.9408 -1.5644 -4.8724 -4.4817 -5.9039 -1.3785 0.4161 0.5759 -3.495 3.5104 -2.3786 2.5235 0.0779 -2.4182 2.4787 0.1922 0.0243 0.0311 0.3105 -0.342 -1.1969 1.2115 -0.0629 -1.2437 1.1646 0.479 -0.367 -0.1127 -0.6783 1.0811 -0.7213 0.9829 1.1765 -0.5817 0.3819 -1.3283 -2.1896 2.0673 1.3854 -0.3773 0.5577 0.6133 -1.1031 -0.6338 -0.118 -1.3353 0.8331 0.1302 -0.3846 0.0915 -0.2693 -0.0856 0.066 -0.2937 1.1569 -1.3371 -0.1135 2.3344 -1.0707 -0.0392 -0.2158 -0.1692 -0.0669 -0.2437 3.6672 -2.3378 -0.1987 1.3357 1.1506 -2.0125 -1.8643 2.2279 2.4219 -0.402 -0.5986 -0.0099 -0.3227 3.6691 3.872 4.4827 -2.8248 -3.0495 -2.1014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18129074802412259391 10967382 1 18409446998992487662 11680986 33 18052811739284330908 12236239 1 17918274247333325671 12553582 1 18337687385706983676 12592029 89 18186792561336595763 13140716 1 18265338498344261560 13583140 156 16877949381798822508 13911987 19 18261118499285708390 13965767 371 16765403161110710361 14787075 74 17345175886869938985 14790565 3 18337408066271891740 15309172 13 18338252482848647498 16752209 62 18335134237997355644 16945 1 18409456886112672044 17492 54 18334846234559624655 19010151 120 18272085002512622693 200 152 17774996921156002199 20510252 161 18342172216348603552 21029758 11 18341321271135948341 229495 10 17838632058540677553 2334 1 17905330976607709924 23402539 116 18342448223219614189 23419403 2 17556002929655062667 23493267 7 16950564350484836608 23557571 272 14764083254372882857 23558518 356 17609776396726041808 23559900 14 18339640148871045364 2748010 2 18050850210840818676 298252 57 18042105661737395915 3286 77 17060329730557728200 6992083 37 18268170788404325282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.09 7.13 2.73 2.1 3.44 0 -2.2 1.09 3.24 0.13 0.19 -3.17 -0.59 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.474 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.34 10 0.91 11 0.37 12 0.37 13 0.1 16 0.13 17 0.13 18 -0.14 19 -0.15 2 -0.34 20 -0.15 23 1.16 3 -0.34 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 21 hydrophobe 1 22 hydrophobe 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 13 16 17 18 19 20 rings 23 0 0 0 0 0 0 0 1 1