25320820 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 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 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 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 18 19 20 21 21 22 6 40 23 23 5 6 24 25 7 26 27 8 28 9 29 30 10 31 32 33 34 11 35 15 36 37 13 14 38 39 16 41 42 23 43 44 20 46 19 45 19 21 47 48 20 22 49 50 51 52 22 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 4 8 28 1 1 8 6 31 10 11 35 1 1 15 11 46 20 18 52 1 1 16 13 45 19 17 51 1 1 21 17 53 22 18 54 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -3.6407 -0.6838 -0.4691 -3.3358 -4.6561 -2.7279 -5.2122 -2.3904 -6.5512 -1.2106 0.0111 2.3163 2.1838 1.4719 0.8785 3.0754 3.4277 3.0045 3.6298 2.1474 4.4818 4.2938 -0.044 -3.5162 -2.6133 -4.5065 -5.3913 -1.8323 -4.5021 -5.3384 -3.2081 -7.2934 -6.9294 -6.4561 -1.1201 -0.2582 0.5342 2.0328 3.366 -3.2142 1.15 2.4154 1.6547 1.8025 3.2585 0.4221 2.4121 3.505 2.4852 3.2523 4.2644 2.6097 5.4669 5.1157 0.5556 -2.1871 -3.3419 -0.1681 0.4168 0.6315 -0.4046 2.0843 0.1372 2.6055 1.7755 -2.9447 -1.6583 -2.9053 1.6509 -1.6819 0.801 2.7659 -0.5849 2.0623 1.1578 2.0346 -2.8017 -1.1979 -0.2127 1.4513 0.4398 0.095 -0.3954 -1.4492 2.7876 0.108 -0.4633 1.1724 3.6836 0.7692 2.2321 -3.8102 -3.0922 0.9683 -1.5403 -0.8131 -3.8214 -2.0678 -2.6395 1.1514 0.9083 1.4959 2.9685 3.7577 -0.6952 1.8853 0.7083 2.2353 2.0159 2.179 0.2202 -0.2462 -0.7551 0.9165 -1.9187 0.7095 -2.3929 0.3388 0.0609 0.2079 -0.6118 1.4791 1.2801 -1.8186 -1.8167 0.4188 -2.3555 1.4293 -0.8101 0.1878 1.2818 0.0879 -1.0702 -1.0855 0.0581 1.2452 -2.7538 -1.6112 0.8626 -1.5888 -3.2261 -2.7357 0.2349 -0.2799 -0.7834 -0.4042 0.4922 2.7866 -0.9549 0.0429 2.0541 2.1063 -2.2995 2.1341 -1.4298 -2.6624 -0.521 0.8187 -3.2311 2.3999 -0.9139 0.8705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01825D7400000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.5219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18269293373213665206 11595378 159 11167403677013019836 12166972 35 17680691649722740603 12596599 1 17488180383687030331 12596602 18 14764358166814015096 12661589 4 15839270503036266127 13617811 41 18041859375850143893 14251757 17 18198367184872080970 144659 39 15791996918315364047 14931854 50 18339934727217820980 15324115 91 17968085392056589183 15721738 202 16343431686432506599 19026451 147 18270101432060025247 20567600 347 18341324565955781512 20691752 17 18336554836684656872 20775438 99 18059560434229373119 23596394 208 18410288077958986717 238 59 18409736131648090802 3052486 1 18116718619740369482 437795 51 18336839654100537243 444735 86 18201142317940061509 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 10.86 4.14 2.35 14.94 2.1 -0.64 -2.58 -8.95 -3.48 2.09 0.79 0.9 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 864.263 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 3 30 92 14 58 1 83 19 34 47 54 41 49 90 76 60 48 93 73 78 8 39 37 59 74 38 11 61 84 79 70 94 28 91 50 82 88 21 52 55 72 96 32 95 29 81 10 16 86 33 66 22 53 42 87 80 77 62 68 71 57 46 89 64 5 2 65 7 35 51 6 63 15 36 17 44 69 24 25 56 45 67 40 75 9 20 12 43 26 13 27 18 31 85 23 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 -0.29 11 0.28 13 0.14 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 0.28 19 -0.29 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 31 0.15 35 0.15 40 0.4 45 0.15 46 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.42 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 16 hydrophobe 23 1 1 0 4 4 0 0 1 1