1104827 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 35 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 23 9 11 18 24 14 34 7 9 10 11 25 9 11 12 15 16 13 26 14 17 18 20 27 21 28 19 29 22 22 30 23 32 23 33 31 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 9 11 12 13 26 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 -6.6191 0.0304 -0.1225 4.66 2.9824 -1.7046 -1.7189 0.4182 -0.3898 -2.8258 -0.457 1.7576 2.6483 3.2325 -2.6995 -4.0955 2.9131 4.082 3.7623 -3.8279 -5.224 4.3468 -5.0902 3.9411 -2.5802 2.2595 -1.7669 -4.2513 2.466 3.9686 5.0079 -3.7081 -6.2006 2.4035 3.807 2.968 4.5233 -2.6262 -0.6016 4.0356 -1.8815 0.2022 0.9405 2.3162 1.7432 0.5089 0.1268 2.8827 1.8101 0.7025 -0.0666 -1.2369 0.661 0.4162 -1.1219 -0.6389 -2.0559 -0.1579 -1.408 -1.5165 -3.034 2.8094 2.7654 -1.7417 1.7106 1.0055 -0.862 -2.2281 -3.1127 0.2776 0.975 -3.7368 -2.7492 -3.5249 -0.1138 -0.4444 0.5007 1.1768 1.8522 0.0567 0.3339 -0.0174 -0.1753 0.0178 0.3073 -0.149 -0.4689 0.5376 -0.2694 0.2655 -1.8081 0.2046 -2.141 -0.3086 0.2263 -1.1346 -0.0606 1.6118 0.5276 -0.0107 -0.4738 0.4931 -2.6052 -3.1838 -1.4016 -0.5336 0.4217 1.9464 0.7835 2.0243 2.3964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0010DBBB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17679008319022046458 10928967 22 18337401512383646819 11578080 2 17750496418135725668 11796584 16 18340208470820888012 12107183 9 18342469114980181505 12363563 72 18341339949927301245 12403259 327 14907902716601832247 12422481 6 17203329970788098815 12549972 3 16196497127552756472 12553582 1 18412832377945696791 12788726 201 18337967679261758792 13533116 47 18196092373061382083 13955234 65 17909550902467814401 14251764 75 11383246687243382450 14347332 77 18411133676248458199 14528608 73 10953731236302067715 14848178 96 8358273548264014639 15042514 8 18268431231058530065 15183329 4 18411704284075470015 15342168 16 9799696995583435883 15342816 4 18410582790156402116 15885798 251 18413674612437531709 16752209 62 18261393286914215201 17492 89 18266741290477201990 17857418 61 18407757032414742631 1813 80 18411704313491777797 18222031 100 18272656778961122629 1979834 28 17346611797848925727 20028762 73 17917151723261242431 20403669 9 18342179977085410695 20645477 70 18268152139893910605 21033648 29 16558750079550526947 21267235 1 18341625853632608967 21756936 100 12822139072318147018 22950370 63 18411145740136053877 23366157 5 18048036556386078261 23503958 8 18121208793347419770 23522609 53 18047508675304936893 23559900 14 18130797749674377060 238 59 15068623747614774632 25222932 49 18267581501801635438 3004659 81 18333456447387806870 314173 41 18339650052163484917 335352 9 18341619205376799237 3421961 26 18270681003631801449 3680242 22 18410018728059918459 3886686 26 17259618145569799674 44062 13 18334572413594449941 463206 1 18334292093273599115 465052 167 18271816764841422447 5104073 3 18130233765477538273 59682541 52 15285900491016805995 7164475 11 18114461154701686948 7970288 3 18409444773994557515 960060 61 17531249486602163439 9709674 26 18124319569583172039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.41 12.84 3.45 1.33 13.48 1.52 0.19 -12.74 0.28 -0.02 -1.13 -2.41 -0.6 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 anion 5 6 7 8 9 11 rings 6 10 15 16 20 21 23 rings 6 13 14 17 18 19 22 rings 24 0 0 0 1 1 0 0 1 11