10637128 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 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 10 14 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 51 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 10 5 34 12 38 13 2 1 13 12 14 15 42 16 2 1 16 15 43 17 44 18 2 1 18 17 19 20 48 21 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 51 8.2309 -4.5065 -5.8652 -5.7242 -3.3782 -4.7844 -3.5265 -4.7424 -4.1392 -2.1389 -2.5008 -0.9258 0.3701 0.3489 1.4922 2.8689 3.9131 5.3345 5.6815 6.2495 7.7425 -6.5908 -6.2944 -5.3496 -6.7048 -4.5152 -5.3197 -4.8695 -3.9195 -5.647 -4.9535 -3.2497 -3.9269 -2.2283 -3.004 -1.8205 -1.9299 -0.8539 1.3408 -0.1849 -0.1482 1.3867 3.0428 3.7032 5.2698 6.7554 5.2783 5.8939 8.1527 8.1286 7.9099 1.0896 -0.7529 -0.0058 1.48 0.0258 2.1131 1.3155 -2.1475 -0.9426 -0.7068 2.1331 -0.1585 -0.8224 -2.2702 -0.1038 -0.5477 0.2624 -0.087 -1.4939 0.8629 0.7566 -0.4394 -0.1331 1.6479 1.9667 3.1128 2.2521 -2.078 -2.8411 -2.613 -1.4288 -1.5728 0.0123 -1.7305 2.7968 1.5315 2.7639 0.8581 -2.7136 -2.8781 -2.3789 0.9392 -1.574 1.2896 -2.2157 -1.6833 -1.714 1.8551 1.4805 -0.2276 0.4112 1.4385 0.5327 0.4386 0.7163 -0.1836 -0.2986 -0.5783 -0.0974 2.0223 -0.3844 -1.3291 -0.2117 -0.3918 -0.8147 -0.1705 -0.2866 -0.0392 -0.1274 -0.5391 0.1595 0.1444 1.1385 -0.5652 1.7325 0.6613 0.0646 -1.2469 -1.184 0.1065 0.3126 2.5717 2.1388 2.5152 -0.7287 -2.0429 -1.937 -0.6407 0.1698 -0.9219 -0.0756 -1.7852 0.1316 -0.5854 0.2596 0.1751 -0.5901 -1.5339 0.4406 -0.5665 -0.1227 2.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A24F4800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.6952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333731347460566496 11315181 36 17023188257646276295 12091667 2 18408886256298990854 12596602 18 17748823008465975992 12616971 3 16226343555040085879 13073987 5 18187079512807643010 13288520 33 8862940576693600807 13403585 85 18333732411816085269 13964095 4 11455895758300976746 14251764 18 17676206901465831332 14341114 176 18114750330195640711 14729087 3 18202561778903731344 14844126 61 17677063459578770771 14849402 71 17386580197029066716 14933364 13 18411421704965109972 15183329 4 13326856613035344236 15716309 27 14634870855600476864 17093844 174 18409165519815703345 17780758 139 17023190439901119753 17844677 252 18409175398182572284 17980427 23 17894922840662400911 18643901 69 10591753287019053105 18927931 339 18113627789623578271 19377110 9 17023176111769095880 19489759 90 17603867810142743785 20281389 69 18342455950662351336 21033648 29 18271513269657042976 21756936 100 18341604949504812878 23198884 109 14405185062464387101 23402539 116 18040436607597527743 23559900 14 17899718781560731639 2916195 48 18343017809372273986 328310 630 16486974059368672288 4073 2 18187091667444304370 5104073 3 18115308865044222394 5364581 5 18189902096010158656 59682541 35 18410582803568552025 9953998 17 18333452036725574809 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 426.3 20.86 2.07 1.11 37.99 0.01 0.36 6.34 6.39 -2.21 -0.45 -0.49 0.02 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.515 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 9 2 20 26 15 19 18 16 13 14 7 3 4 29 12 6 11 10 25 24 22 8 28 5 30 23 17 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 1 1 1