740387 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 18 5 6 7 8 9 29 15 18 10 11 16 23 24 17 25 26 13 14 12 18 13 27 14 28 15 19 30 31 20 32 33 34 35 36 37 21 38 22 39 22 40 41 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 0.8495 -4.5056 0.9353 3.1104 -3.1378 -5.5146 -4.921 -0.4306 2.0017 -2.7487 -2.1743 3.2664 -1.396 -0.8216 3.9027 -5.9396 -4.968 1.8818 4.0034 5.3363 5.304 5.9664 -5.2285 -6.4021 -5.9377 -4.3308 -3.4449 -2.4072 1.1442 -1.1038 -0.1009 -5.109 -6.3181 -6.7372 -3.9803 -5.6416 -5.3299 3.512 5.8384 5.8967 7.0193 1.7032 0.1299 -1.0867 1.7831 -0.1758 -0.633 1.202 -0.7813 -0.2613 -1.218 0.5638 -0.4569 -1.5205 0.2613 0.855 -1.8307 2.5144 1.1776 -1.5931 0.9564 -1.4381 -0.1513 -0.9141 -0.0023 0.995 1.2759 -1.8431 1.3902 -2.0787 -2.337 0.8309 -2.5236 -1.5237 -2.3792 2.8043 2.4525 3.3153 -2.5532 1.9102 -2.2758 -0.1109 -1.0922 0.2189 -0.4081 -0.5329 0.0611 -0.4888 1.1016 -0.2507 -0.3308 -0.7803 0.7468 0.0404 -0.9361 0.5909 -0.1086 0.3388 0.343 -0.7039 0.5 0.2347 0.7964 0.6598 -1.5071 -0.6339 1.4622 2.0205 -1.3276 1.4085 -0.4592 -1.5918 1.1717 0.506 1.3197 -0.1724 -0.0289 -0.5184 0.9957 0.6029 0.1363 1.148 0.9199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B4C2300000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14490462119690377093 10595046 47 18338516455722713991 10688039 33 17603581907197696204 10906281 52 18187093884158397638 11089746 13 17988916782464426368 12107183 9 17905888076346410067 12166972 35 18412265072721935729 12236239 1 18412825780912983290 12403259 118 18412266125531871769 12403260 363 18410577327322167133 12422481 6 18264770960859606269 12596602 18 18412261727116057178 13073987 5 18410573994005195067 13167372 99 18340487772576120192 13167823 11 18409447003182317099 13533116 47 18272086085414353322 13785724 45 17836367043319434986 13914758 101 17822282458623286149 14251764 18 18408320008527831640 14739800 52 17844520218449920112 15142383 8 17386280987498913244 15196674 1 18411983546379287821 15788980 27 18334298660573168449 1813 80 17530970146830795814 18222031 100 14851605513841877935 200 152 18411978078870024319 20511986 3 18271512144190832432 20715895 44 18053949450963732617 21065198 48 18409732871656948140 21130935 74 18410570665648829178 21267235 1 18335702720385820110 21421861 104 17969492724613143866 23175994 123 16660362584286044237 23402539 116 17917705790704602573 23522609 53 17896909606518809044 23536379 177 18409165502351095051 23557571 272 15984836933937210232 23559900 14 11314314983340560935 2838139 119 18262511482552212101 345986 75 18190162509115499376 34797466 226 16988288685187346004 3545911 37 18202285822875554454 4073 2 17968382350485711498 4214541 1 18411138026559510497 4340502 62 15410898461756083790 5104073 3 18411422817034540729 5283156 175 18410854387441716983 542803 24 18343302565313745170 54446538 1 18411699907008026829 67856867 119 18269552900185189800 7226269 152 17632578227876708897 7495541 125 17845933039029426075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 15.14 2.01 0.95 1.74 0.49 0 -0.46 -3.67 1.35 0.06 0.1 0.04 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 937.203 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 13 16 17 18 15 11 8 14 2 6 4 3 7 12 10 1 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 0.01 13 -0.15 14 -0.15 15 0.42 18 0.77 19 -0.15 2 -0.84 20 -0.14 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.4 3 -0.6 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 0.1 6 0.37 7 0.37 8 0.1 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 5 4 9 12 15 18 rings 6 12 15 19 20 21 22 rings 6 5 8 10 11 13 14 rings 22 0 0 0 0 0 0 0 1 4