790572 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 8 22 10 10 13 27 5 7 11 9 12 7 8 10 23 9 24 14 25 15 26 17 18 15 28 29 19 20 21 19 30 20 31 32 33 34 35 36 37 38 39 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 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 30 31 32 33 34 35 36 37 38 39 1.2889 -0.9953 -1.3273 2.7907 3.6673 0.9043 1.4118 1.7663 3.1389 -0.5315 3.3188 5.046 -2.7402 4.6914 5.5533 -5.4982 -3.4914 -3.3344 -4.8816 -4.7246 -6.9846 0.9315 0.7649 3.8009 2.6643 5.7384 -0.8679 5.087 6.6218 -3.0986 -2.7412 -5.4749 -5.1933 -7.347 -7.4616 -7.3075 0.5265 1.8136 0.1658 -2.8907 -1.7474 0.3096 1.0001 -0.0992 -0.5332 0.7661 -1.6143 -1.4001 -0.7363 2.301 0.135 0.4239 2.5153 1.4343 0.6466 -0.5933 1.5501 -0.4811 1.6622 0.7671 -3.4155 1.6248 -2.2557 3.1615 -0.6948 1.0835 3.5266 1.6017 -1.4967 2.347 -1.2773 2.5467 1.3469 -0.2173 1.2621 -4.4208 -3.4831 -2.7957 0.0413 0.9122 -0.1205 0.1359 -0.0262 0.233 0.264 0.074 -0.0552 0.3694 0.1647 -0.1546 -0.0999 0.0361 -0.1234 -0.0593 0.462 -0.642 0.4824 -0.6215 -0.037 -1.2355 0.4306 -0.1784 0.288 -0.2802 -0.5933 0.0601 -0.2237 0.9021 -1.0815 0.9247 -1.0449 -0.8927 -0.0925 0.8842 -1.0911 -1.8801 -1.7126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C102C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.2379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968376857370304152 10411042 1 17834677089742259742 10595046 47 18343016671670183717 10693767 8 17845378739552362726 10835480 77 18335132043717973725 11595378 159 16371273459546686557 11796584 16 13183016319661446516 12107183 9 17406842787362764497 12236239 1 17489591142888696505 12730499 353 18410017623852195275 12769317 202 18340759386397576968 12788726 201 16988568944751466849 13402501 40 18333448750796330213 13631057 29 17986665077662703287 13836976 161 18413390930105899134 13955234 65 18337390422603944042 14528608 73 18413386557655072877 15196674 1 18407759244027176169 15475509 35 16226595283558530274 15961568 22 17967535670439481405 17844677 252 18268998583664464693 17980427 23 17604434140341137175 18335252 98 18409733985335671483 19427546 62 18410013268591930530 20157964 124 18411699859842377981 20554085 129 17846202394167610042 20645477 70 18269554948910931375 21033648 29 18269265940967915312 21033650 10 14620257242060643002 221357 26 18343302539512851480 23227448 37 18339360872073701519 23402655 69 18343863311933060869 23557571 272 16950845791449657327 23559900 14 18193833735079909315 239999 70 18200316519982658614 2838139 119 18335692866944820828 3060560 45 18343586209845325470 335352 9 18411140234752858766 34797466 226 18202570557853625957 3545911 37 18334859411640711453 38695281 34 18272933825568699094 4072396 5 18337380574923942058 4073 2 17967539007591627235 42630746 31 18342458119198933630 4325135 7 18412541046609814207 46194498 28 18199189494920796799 474 4 18411700984686063728 495365 180 18272360988768730818 5104073 3 18041846095800196121 59755656 215 18334297534938263550 59755656 520 17676481782781818306 6025842 7 18343018848517450847 621550 34 18187923933099845271 6327066 14 18266177417184900964 6669772 16 18059863861548532374 7808743 9 18048596220958536816 8272917 22 18271247123059889390 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 14.14 2.84 0.78 13.52 1.66 -0.07 -8.97 -0.54 -2.73 -0.62 0.2 0.22 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 958.41 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 2 4 3 12 6 11 9 5 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.54 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 6 0.09 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 13 16 17 18 19 20 rings 6 4 5 11 12 14 15 rings 6 4 5 6 7 8 9 rings 22 0 0 0 0 0 0 0 1 2