6708529 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 19 81 3 5 7 17 4 14 32 6 15 20 8 13 21 9 11 33 9 34 35 10 18 36 37 12 23 38 19 27 28 16 24 29 16 39 40 18 41 42 22 43 44 45 46 47 48 49 50 22 51 52 53 54 55 56 57 58 59 25 60 61 26 62 63 26 30 31 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 5 17 2 1 3 2 4 14 32 3 1 4 3 15 6 20 2 1 5 2 8 13 21 1 1 6 4 9 11 33 3 1 10 8 12 23 38 3 1 12 10 16 24 29 1 1 19 1 22 11 51 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6.8461 0.5217 1.2163 2.7871 -0.9755 3.4526 1.3735 -1.7452 2.8757 -3.2778 5.0219 -3.8824 -1.7332 0.3978 3.3077 -3.2564 0.422 -1.0908 5.4301 3.1465 -0.9152 4.8274 -3.8525 -5.4258 -5.3934 -5.9304 5.771 5.4835 -3.6014 -5.8238 -5.9769 1.1388 3.1007 1.0043 1.2778 3.3457 3.0733 -3.5775 -1.3602 -1.5331 0.6666 0.6296 2.8938 2.951 -3.6804 -3.5122 0.023 -0.2071 1.3924 -1.664 5.1086 3.3261 2.376 4.0516 -0.2497 -0.6013 -1.887 5.2875 5.0947 -3.4872 -3.469 -5.8071 -5.884 -7.0279 -5.6468 6.8399 5.3939 5.7049 6.5462 4.9233 5.3591 -3.97 -4.103 -2.5385 -5.4407 -5.4476 -6.9156 -7.071 -5.6117 -5.7141 7.1423 -1.3626 0.9115 -0.4915 -0.4961 0.6598 0.3938 1.8171 -0.3308 1.8247 -0.3196 0.3087 1.11 2.0114 -1.4039 -1.955 1.8897 1.6496 -1.2401 -1.1924 -0.0367 -0.0009 -2.0723 -1.2771 1.0656 -1.3174 0.1165 1.0168 1.0104 1.854 -2.1479 -1.9949 -0.972 -0.0339 2.8497 1.5053 2.4463 2.3288 -0.7398 2.5265 2.7017 -1.2438 -2.4523 -2.3886 -2.5846 2.9015 1.4211 2.6622 1.1252 1.7927 -1.9304 -1.5841 1.0367 -0.2854 -0.5158 0.5228 -1.0493 0.0122 -1.8563 -3.1185 -0.9939 -2.2914 2.0737 0.7737 0.1105 0.5136 1.1137 2.0319 0.4794 0.8251 0.6425 2.0967 2.8853 1.3586 1.8915 -1.7139 -3.1751 -2.1958 -2.0362 -3.0241 -1.4723 -1.1724 -0.6376 0.1863 0.3623 0.6343 -0.4269 -0.4805 -0.7471 0.4711 -0.4496 0.5115 -0.5934 0.4567 -0.6059 1.3068 0.4643 -0.7218 1.5579 1.2207 -0.6977 2.0707 -1.8413 0.3924 -0.5595 0.3029 -0.6213 -0.7805 0.5531 -1.9023 1.7878 -1.8466 0.6331 -0.6229 -1.4348 -0.7135 -1.7892 -1.2179 0.4997 1.483 -1.5012 0.2143 2.3536 1.0843 -0.4558 1.2887 -0.7652 -1.678 1.4536 2.2814 2.0284 1.8363 -1.6712 2.1457 2.8022 2.4511 -2.5294 -1.8056 -2.3409 1.3626 0.1927 -1.5499 -0.3824 0.0932 1.2564 -0.7639 -1.7633 0.3278 0.7132 1.4996 -2.0976 -2.769 -1.853 1.7448 2.6275 2.038 -2.7772 -1.7803 -1.9283 0.582 0.7271 1.5569 0.2682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00665D3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12535626068530296782 10595046 47 18411138034642880494 11524674 6 16343701041486457143 11545043 162 17346598556200572401 11578080 2 17272278322120653370 12011746 2 17821728342499655783 12107183 9 17763466114902790441 12166972 35 18272373100218374616 12236239 1 18343303660477813980 12516196 113 18411980269250747200 12596602 18 17988924474676961920 12788726 201 18263363582003359040 13533116 47 18270118044792871000 13583140 156 16558746772330678721 1361 2 18409730655887197598 13782708 43 16917066672298692111 14347332 77 18342173371625838061 14528608 73 18187365436874613006 14787075 74 18333733506990378953 14790565 3 17968667007869696692 14840074 17 17458068166011273055 14856354 85 17703794721684622773 14955137 171 17775282772309021328 15082195 135 17751091421207965676 15183329 4 18186520990517221270 15788980 27 18113621157539698569 15799311 1 18200888287356115359 17349148 13 18272374178597556585 17844677 252 17704072897535937880 17857418 61 18409727365577453135 18681886 176 18411415137859959200 18927931 339 17917712418645995623 19958102 18 18187641409887831222 20028762 73 18412820270491814566 20775438 99 17549234370566509511 21033648 29 15195280876910733019 21236236 1 18411139121791956371 21267235 1 18335143120538473363 21424621 283 13840807883643717231 221357 26 18334573538200667500 22393880 68 18114453470683304445 22950370 63 18412263913048636300 23522609 53 18194994926475008404 23559900 14 18262516021752011441 23569914 152 16378839044771458927 23569943 247 18046346332331764434 24771293 8 18335135440831675060 3004659 81 18260268517422301098 34797466 226 17417817287665699296 350125 39 18409729556506906033 3633792 109 18260257560865679917 397830 11 16557885948931029034 4015057 19 18040724700544120913 4073 2 17967822672954192458 4325135 7 18259704480398977526 4340502 62 13912321283159490640 497634 4 18341332210850180765 504579 68 18336536175758241791 5104073 3 18342736295382279320 6086070 43 17917979569838787089 7495541 125 17847057809027696680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 15.73 2.35 1.6 1.45 0.15 -0.03 5.51 4.19 -0.81 0.02 -0.04 -0.07 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 4 7 6 2 8 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.68 10 0.14 14 0.14 18 -0.29 19 0.28 5 0.14 50 0.15 8 -0.28 81 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 3 11 27 28 hydrophobe 3 25 30 31 hydrophobe 6 10 12 23 24 25 26 rings 6 2 3 4 6 7 9 rings 6 2 3 5 8 14 18 rings 6 4 6 11 15 19 22 rings 6 5 8 10 12 13 16 rings 31 8 5 3 0 0 0 0 1 1