60771429 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 40 41 42 43 8 8 8 8 6 6 6 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 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 5 10 7 9 23 43 23 6 8 12 15 8 13 24 11 25 26 14 27 28 16 29 30 13 31 32 17 18 22 33 34 35 36 19 37 20 38 21 39 21 40 41 23 42 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 15 6 33 22 42 23 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 36 37 38 39 40 41 42 43 0.2219 -4.3808 3.4567 3.7188 -0.7399 -0.4097 -3.0787 -2.0744 -4.6416 0.3227 -6.0112 -1.414 -2.7484 1.7527 0.9762 -6.3521 2.2191 2.6155 3.5487 3.9451 4.4116 1.6275 3.0346 -2.308 -3.9012 -4.6204 -0.3161 -0.025 -6.0419 -6.7737 -1.1794 -3.5267 1.497 -7.3425 -5.6255 -6.3617 1.557 2.2645 3.9121 4.6173 5.4468 1.137 4.3905 0.6504 -0.421 -3.6743 -2.9446 -0.284 -1.6232 -0.8151 0.1199 0.9132 1.7341 0.9569 -2.5582 -2.1543 2.1824 -2.0699 2.3484 3.173 1.6083 3.5897 2.025 3.0156 -2.6789 -3.0932 1.161 1.2487 1.5817 2.5575 1.4446 0.2436 0.6205 -3.6078 -2.8871 -1.8552 2.3513 2.6861 3.0707 3.6264 0.8335 4.3606 1.5774 3.3396 -2.8864 -3.9689 0.9364 0.3545 -1.4732 0.6723 0.6888 0.4801 0.3959 0.6467 -0.0791 0.0155 -0.7391 0.229 0.1871 -0.0591 0.5189 -1.2411 0.805 -0.9928 0.7356 -1.0623 -0.1978 -0.4952 -0.3261 0.8507 -0.8172 0.7894 0.3578 -0.9857 -1.5716 -0.0264 0.0678 -0.008 1.4495 -1.707 -1.9869 -0.4186 1.538 -1.6693 1.4088 -1.7885 -0.2515 -1.4408 -1.4139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039F4C6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410011061991824243 1100329 8 17907591224121601777 11370993 70 17909836762484340152 11578080 2 18113625590220352823 12173636 292 17834393801634176821 12422481 6 18116131394542452104 13540713 4 18260558840047732531 138480 1 18339933606479710874 14117953 113 18341046303762736926 14508225 48 17981613662823839454 14931854 50 18193306056109729542 14955137 171 17619949095549268771 15664445 248 18195811769267434418 167882 2 18410573998094531267 17980427 26 17896578662419940787 20554085 129 17987220296052402624 20612939 158 18338797811157875473 21279426 13 18340782532477423828 22393880 68 18198634404625378854 23419403 2 18042108895715732806 23559900 14 18341331102258287426 3298306 158 18340493386425059860 5265222 85 17902529408475758108 532947 4 18341060704576784742 5385378 56 18340219582291757689 59755656 215 18408887338900125932 9709674 26 17120589814196438948 9981440 41 18121498222092288714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.85 11.12 5.41 1.06 14.52 1.99 -0.19 -9.22 -3.62 -7.01 -0.63 -0.22 -0.11 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 25 49 59 23 44 40 50 38 36 55 45 80 18 21 52 73 27 42 58 74 66 82 29 48 14 47 56 76 32 22 16 6 65 24 62 8 30 75 5 83 28 20 13 79 19 9 26 70 77 67 39 12 63 17 68 71 41 61 43 37 51 54 46 53 81 11 34 69 7 60 64 2 72 31 78 57 3 35 4 10 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.42 12 -0.15 13 -0.15 14 -0.14 15 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 0.71 24 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 5 0.08 6 0.03 7 0.08 8 -0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 6 14 17 18 19 20 21 rings 6 5 6 7 8 12 13 rings 23 0 0 0 1 1 0 0 1 1