5281485 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 8 8 8 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 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 22 23 23 24 24 24 25 25 26 26 26 8 13 9 22 10 35 13 21 22 8 9 11 27 10 28 12 29 14 30 13 16 15 31 32 17 18 19 20 33 34 21 36 37 38 39 21 40 41 42 43 23 24 25 44 45 46 26 47 48 49 50 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 8 9 11 27 1 1 8 1 7 10 28 1 1 9 2 12 7 29 2 1 10 3 14 8 30 2 1 14 10 18 17 21 36 1 1 15 12 20 19 40 21 2 1 23 22 24 25 47 26 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 44 45 46 47 48 49 50 -1.9861 2.2277 -3.0262 -1.1578 -3.0262 3.1778 -0.1355 -1.5679 0.898 -2.5737 0.0598 0.8239 -1.0592 -3.732 -0.472 1.0278 -3.7624 -4.9307 -1.3414 -0.6984 -2.7285 3.2308 4.4241 4.6618 5.2134 6.453 -0.0755 -1.578 0.7715 -2.0858 1.0321 1.6188 1.8277 1.0469 -2.2443 -4.6765 -5.4 -5.6964 -4.6305 -1.1016 0.0938 -0.6825 -1.651 5.6955 4.4546 4.0065 4.9469 6.3745 6.6328 7.3227 2.0974 0.534 1.5142 4.2207 -3.9822 -0.6877 1.0203 0.8446 0.1212 0.3886 2.4896 -1.3873 3.0735 -0.3944 -2.084 3.271 -1.7319 0.4266 -2.3747 -2.3653 -2.7922 -0.1597 -0.1873 0.9864 -1.2724 -1.569 0.7978 0.1449 0.2619 -0.246 -1.4868 -1.9751 2.8554 4.3413 1.944 -2.1612 0.8901 -0.1749 1.2151 -2.1915 -3.0207 -1.4423 -2.8649 1.0515 1.9231 0.9321 -2.0573 -2.5676 -0.8659 -1.5587 -0.7637 -0.0501 1.6464 -0.9918 0.2844 -1.7547 0.352 -0.1851 -0.3898 0.8918 0.1592 -0.0336 -0.5949 0.2888 -0.3784 0.6479 0.0945 -0.1272 0.6055 -1.8397 0.3295 -0.653 0.2463 1.1497 0.1417 0.9245 1.425 -1.0221 -1.472 1.6326 1.0419 -0.5041 1.2511 0.4724 2.0325 -0.3169 0.7465 -0.6289 -0.8244 1.648 -2.2172 -2.4262 -2.037 1.4983 0.6205 2.0248 -0.5646 1.3667 1.7405 0.2607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005096CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268130004397443034 10411042 1 18264771145691315123 1100329 8 18338804515269294587 11132069 177 18341905081882305823 11680986 33 18124035895308730337 11963148 33 16683723122074837175 12035758 1 18410865377888156819 12422481 6 18127440971230425099 12553582 1 18336848440801680429 12633257 1 18341628009051908097 12788726 201 18261971682187022966 13140716 1 18340490083263062233 13402501 40 18342737394783000036 138480 1 15743313425112584389 14117953 113 18337393730161031917 14142880 1 18130514016008832497 14251751 93 18262795147545005234 14790565 3 18265910059797652305 15042514 8 18409731755123947162 15927050 60 17620752791684821101 17492 89 17905326578461797195 20600515 1 18200891620213891657 23366157 5 17683810182404912533 23402539 116 18343014497646884783 23557571 272 18272655593703448004 23559900 14 18412545431681752272 3178227 256 18262537956983046451 335352 9 18410293623177951423 4409770 3 18188480268867057589 5104073 3 18270967958912793106 57527358 35 15720547354513388829 59554788 191 18268715098637999495 59755656 215 18337954459489955198 70251023 43 17758397757516222819 7226269 152 18333447629883374654 9981440 41 17758954827273943112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 9.79 4.36 1.17 13.17 1.66 -0.22 -4.99 2.7 -3.2 -0.43 0.2 -0.06 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.532 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 6 5 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 0.42 11 -0.12 12 0.14 13 0.71 14 -0.28 15 -0.28 16 -0.3 17 -0.14 18 0.14 19 -0.14 2 -0.43 20 0.14 21 0.54 22 0.71 23 -0.12 24 0.14 25 -0.29 26 0.14 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.57 40 0.15 47 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 11 13 rings 26 4 4 0 3 3 0 0 1 13