54702518 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 8 8 8 8 8 7 7 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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 14 14 15 15 16 18 18 18 20 20 20 21 21 21 13 30 11 19 20 17 19 10 11 22 17 18 27 9 10 12 11 13 14 15 23 17 16 24 16 25 26 19 28 29 21 31 32 33 34 35 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 8 11 13 17 1 2 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 0.702 -0.4446 -3.1503 -1.3976 -5.2764 1.7939 -2.057 2.4883 1.0917 2.8649 0.6562 3.3901 0.2861 4.1358 4.6835 5.0526 -1.1274 -3.4826 -4.0805 -3.6411 -2.4877 1.8513 3.1602 4.4188 5.4176 6.0645 -1.7362 -3.9449 -3.6898 1.2576 -4.0934 -4.3949 -2.0048 -1.7225 -2.8305 -2.6377 1.0305 0.7857 -1.2944 0.0379 1.6155 -1.5705 -0.2883 -0.4484 0.9815 0.8023 -1.099 -1.4924 1.4864 -0.6071 0.6732 -1.4384 -1.5527 -0.1673 2.1278 3.0553 2.5449 -2.0973 2.4722 -1.2229 1.0304 -1.6705 -2.172 -1.9687 -2.37 2.4132 2.1903 2.7631 3.0016 4.0902 0.5948 -1.4364 0.5862 -1.7398 0.1233 -0.9595 0.4661 0.1277 -0.2625 -0.3197 -0.9697 0.7904 -0.0587 -0.1269 0.9964 0.5422 -0.5508 0.2315 0.3041 0.6719 0.9894 -1.3589 1.137 -0.4776 1.5099 0.7144 1.4251 1.0052 -0.759 1.3432 -0.2844 1.4646 1.9277 0.2084 1.0752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B1B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18202286892100787200 11370993 70 18122906434874551609 11552529 35 17898011471451111506 12107183 9 17904759977532350122 12166972 35 18042680779754705725 12236239 1 18341045311060710967 12251169 10 18333450962550948198 12596602 18 17821728381228319025 12633257 1 17023197015063819041 12670546 177 9943811096974478682 12670546 56 18341888640694625858 12892183 10 18336548317019045834 12969540 114 15410888565966901344 13583140 156 16486964142157478934 13675066 3 18272934955287353450 14251764 3 16773792580384430401 14341114 176 18259992582368028531 14466204 15 18341608196811117408 14739800 52 18127124410908882040 14790565 3 18187938334621535140 15209294 21 18413386544759595408 15256400 18 18339928104172521338 1813 80 16660366956953375542 20715895 44 17832141624787425417 20739085 24 17968099703251512412 23184049 59 18187081788860929838 23402539 116 18131063883597384711 23557571 272 16987729055132946495 23559900 14 17915749673888533502 351380 180 18272651264133638577 3524813 1 17917705820964702441 5104073 3 18042957869495960872 7064713 232 18340207375610080465 7471813 234 17697582652617874335 9862522 239 18271238335688586205 9981440 41 18410297978438749051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.86 9.79 2.57 1.1 0.03 0.81 -0.25 2.39 3.09 -1.81 0.49 0.06 0.09 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.475 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 14 15 21 24 17 30 22 5 38 7 31 12 23 19 3 44 27 25 37 13 39 2 6 46 35 42 34 16 4 18 20 11 32 41 36 43 8 29 33 9 26 40 10 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.53 10 0.12 11 0.62 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 0.62 18 0.36 19 0.66 2 -0.57 20 0.28 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.43 30 0.45 4 -0.57 5 -0.57 6 -0.55 7 -0.73 8 0.03 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 6 8 9 10 11 rings 6 8 10 12 14 15 16 rings 21 0 0 0 1 1 0 0 1 26