43189603 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 11 11 11 12 13 14 14 15 15 12 8 7 8 18 5 11 17 6 8 16 7 9 10 12 19 13 20 14 21 22 13 23 15 24 25 26 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 5 4 6 8 16 3 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 -3.5984 1.7393 -0.5338 1.6628 0.7057 -0.7219 -1.4026 0.7538 -1.381 -2.7412 2.9925 -2.7384 -3.4119 3.9918 4.6832 0.8857 1.3734 -0.8083 -0.8545 -3.2577 3.3544 2.9619 -4.4677 4.1659 5.3968 4.5519 -2.7499 2.5645 2.2124 -0.3513 0.3478 -0.0082 1.1268 1.8452 -1.2175 1.1091 -0.3391 -1.2628 -0.1097 -1.0439 -2.1233 0.2218 -1.3261 3.1429 -2.1008 1.9992 0.6852 -0.8055 -0.1555 -0.6422 -2.5856 -2.563 -0.1896 -0.2775 0.2013 0.2829 -0.5593 -0.2684 0.1678 -0.2101 -0.3899 0.5041 -0.3138 -0.0554 0.3884 0.5513 0.1681 -1.6339 0.376 0.4931 -0.7368 0.8442 -0.4511 -1.3069 0.646 1.5466 0.8415 -0.8143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0293056300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.9069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18409165476744990186 11578080 2 17822274787385019476 11769659 78 18337953492884358319 11806522 49 18263641925969171398 12553582 1 18261665983178317666 13140716 1 18342462555889718001 14178342 30 18059309659979086483 14965852 173 18412265051494401747 15342168 16 10159713399307632923 15375462 189 18186522077143843666 15442244 35 18411704313385977217 15536298 74 18270684285129149328 16945 1 18269852947022247733 17804303 29 18272091552490456936 1813 80 17605289401769292270 18186145 218 12613043781526467990 19422 9 18335707152085064486 20281475 54 18408605876850027774 20291156 8 18335700520782263994 20645477 70 18118953939775778039 20871998 184 18201715094514703830 20871998 22 18338793532531548792 21501502 16 18268439095243615941 21501925 9 18268985552110923625 21650355 55 18340200778766725200 2297311 6 18199197192071812134 232386 152 18409174298444091286 23366157 5 18114746070021216916 23402539 116 18129934582245443437 23463225 33 18411985796762731533 23552423 10 18120381109925909965 23559900 14 18341043035191936448 2748010 2 18341050834599565837 335352 9 18410856530355734213 43471831 8 17907294712764918472 5104073 3 18342460365102768387 5493415 88 18411978091575480729 5902787 121 18410011048383729034 7364860 26 18197780105671265728 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 294.73 7.41 2.8 0.72 5.94 0 0 6.4 -1.03 -0.33 0.09 0.01 0.02 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 616.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 16 20 9 14 7 6 17 18 13 19 2 12 3 10 11 15 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.15 11 0.41 12 0.18 13 -0.15 14 -0.29 15 -0.3 17 0.36 18 0.37 19 0.15 2 -0.57 20 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.55 4 -0.9 5 0.47 6 -0.14 7 0.12 8 0.57 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 3 5 6 7 8 rings 6 6 7 9 10 12 13 rings 15 1 0 1 0 0 0 0 1 3