2314 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 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 -0.7851 -2.7996 1.6513 2.2966 3.6428 -2.1661 -0.6316 -1.7816 -2.9375 -2.2014 0.5207 -1.8432 0.4854 -0.6898 2.5247 4.7144 -3.9913 -2.4984 -2.9093 -3.2275 -1.6462 -1.7351 -2.7512 1.3701 -0.6989 3.7166 4.8056 5.6401 4.5223 -1.1905 -0.1218 0.2653 -0.0458 -0.782 -1.3682 0.1541 0.7643 -1.9616 -2.3128 0.8704 2.1245 2.25 2.8735 -0.182 -1.3375 -2.1185 -2.9104 -1.2807 -2.4826 -1.8831 -3.2748 2.6013 2.8545 3.9479 -0.8355 -2.3984 -0.8235 -1.2191 0.4032 -0.3779 0.94 -1.2719 0.4682 0.0021 0.251 -0.1948 1.18 -1.1988 0.5004 -0.416 0.2843 -0.1712 -0.0735 -0.3251 0.9268 1.5055 2.0386 -1.5413 -2.0407 -0.9619 -0.7674 0.4681 -0.3337 1.4794 -0.0798 -0.0552 -1.394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000090A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.4089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18338518513445215022 12500047 106 18122618354406385932 12524768 44 17759233390467898913 12553582 1 18267590280683152542 13140716 1 18411423933647318801 14115302 16 18186802452413832108 15279308 51 18056758956306134831 15669948 3 18263918852681082250 16752209 62 18191005838443893569 16945 1 18335691716083495929 17870717 6 18055648222308798254 19141452 34 18060419144673976207 20361792 2 18339361997228499727 20524608 308 18196369226046562356 20645476 183 17604711032635202001 20645477 70 17616235319344817479 20711985 344 18336814312922948865 20871998 184 18342740684743805702 20871998 22 18265897054203319121 20871999 31 18335132060053479781 21061003 4 17275385395941082960 21296965 67 18337674221210065875 22213442 358 18340483477920001840 23114952 82 17682657860207366725 2334 1 18120649386504945737 23402539 116 18198048205998465285 23557571 272 18343023259886589980 23559900 14 18197770013257463818 2748010 2 18192695955430448465 3071541 250 18190187977696622225 559249 180 17902787462900786178 7364860 26 17836929271316793977 81228 2 18409157792927373577 84936 182 8500728413499970879 8809292 202 18340204090265527752 9709674 26 18127129676395881214 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 300.81 5.82 2.89 0.98 7.4 1.16 -0.05 -4.5 -0.31 -1.85 -0.25 -0.22 -0.37 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 642.353 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 9 18 22 17 11 2 15 20 25 12 19 10 16 7 4 3 23 26 8 6 24 5 13 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.23 4 -0.57 5 -0.73 6 0.56 7 0.08 8 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 3 6 9 10 hydrophobe 5 1 2 6 7 8 rings 6 7 8 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 2