4494112 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 16 16 8 8 8 7 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 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 13 15 17 16 20 16 19 15 17 35 17 19 36 9 10 27 28 11 29 30 12 31 32 13 14 13 33 34 15 16 19 21 22 37 38 39 23 24 25 40 26 41 42 43 44 26 45 46 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 42 43 44 45 46 2.468 -0.2192 0.8948 2.7089 -2.0069 0.2881 -1.9631 6.386 5.1053 6.4473 3.8955 5.2698 3.9892 2.5344 1.656 2.0885 -0.5941 -4.0677 -2.5836 0.3934 -4.793 -4.6792 -6.1863 -4.1339 -6.0724 -6.8258 6.4262 7.2615 4.9965 5.2004 6.4347 7.391 5.2153 5.4444 -0.1452 -2.5886 -0.5545 1.0978 0.2126 -4.0988 -6.7889 -4.866 -3.482 -3.5433 -6.5705 -7.9106 2.0125 2.6819 -2.1459 -2.8367 -0.7125 0.5459 1.1477 -0.2474 -1.0048 1.135 -0.1263 2.0263 1.2519 -0.5551 0.5053 -1.9256 1.4168 0.1901 0.1471 -3.4874 -0.5016 0.9375 -0.4443 -1.3096 0.9949 0.3041 -0.122 -0.8408 -1.8742 -1.3769 1.0072 1.6315 2.8981 2.3935 -0.3149 1.783 -3.4968 -4.1545 -3.8192 1.478 -0.9758 -1.8324 -2.0721 -0.664 1.5775 0.3491 0.019 -1.6895 -0.4961 0.7236 0.9785 0.0191 -0.4462 -0.1735 0.2108 0.4927 0.1302 0.0665 0.0883 0.1127 0.0529 0.1562 -0.6496 0.3376 0.3191 -0.492 -0.6119 1.3255 -0.5724 -1.6819 1.3647 0.4158 -1.2632 0.1133 -0.4472 1.2384 1.5829 0.2401 0.7283 -0.9525 0.343 -0.9368 -1.0366 -0.9972 0.5347 2.0676 -1.3042 -2.307 -1.2428 -2.34 2.1341 0.4465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044932000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.0476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17907018370949944394 10595046 47 18272369759419081195 10906281 52 18041580094868102045 11315181 36 18060138769667621401 11421498 54 17417817184322643226 11646440 116 17822301188395876577 12107183 9 17551805720336261249 12236239 1 18060419123119557077 12516196 113 18334858333403719981 12596602 18 17489305312725620185 12788726 201 16916795020471175051 12838862 33 18338497716675062388 13402501 40 18187083953244664352 13631057 29 17916578886461494471 14251764 18 18272934942739892761 14341114 328 17989208135612573985 14394314 77 18343588417791175929 14790565 3 18338518646436058164 14840074 17 18408040727704461831 14849402 71 18201156684569509984 15297060 5 17489310819164473847 1813 80 17603878762763380557 19489759 90 16558752313287000513 20028762 73 18201997725175805582 20511986 3 18201991128147755657 21033648 29 17022896814462370351 21267235 1 18337392644077195548 21315763 178 18343019982689178757 21521721 280 18411139177822041616 21623969 137 18260274048907577491 22224240 67 18412822517012183984 23516275 137 17702409310568716918 23522609 53 18196680507933874832 23559900 14 18336823221012636177 24771293 8 18199739410234517552 25222932 49 17313390079737966203 3178227 256 18334580157193780656 335352 9 18411985776506401910 350125 39 18410572886241645324 3633792 109 18411691064277104229 4073 2 18261679280170089547 4325135 7 18343581845942008308 4340502 62 18272090500360619420 5486654 2 18341055202702618492 5758199 1 18342458175228888840 59755656 215 18113900438215337018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.2 16.87 2.78 1.14 7.21 1.57 -0.2 -2.73 3.23 -2.28 -0.66 1.45 -0.27 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 47 42 9 49 23 35 46 11 55 36 19 48 45 52 8 38 12 56 30 33 22 32 53 41 31 17 34 1 24 44 5 25 26 15 51 40 28 54 20 7 39 43 27 13 16 6 14 37 4 50 29 21 18 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.09 19 0.54 2 -0.38 20 0.28 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 -0.43 35 0.37 36 0.37 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 18 21 22 23 25 26 rings 6 8 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11