208905 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 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 27 28 28 28 28 30 30 30 31 31 32 32 32 33 34 34 34 35 35 35 14 16 10 48 23 34 26 35 9 27 29 11 12 43 20 29 53 33 11 14 36 37 38 13 39 40 15 41 42 44 45 18 19 17 22 21 27 23 46 24 47 21 25 49 25 50 26 26 51 52 31 29 30 54 55 32 56 57 33 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 14 36 3 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 -1.429 -0.1133 4.2725 6.7762 -0.3246 -6.154 1.2207 -4.4718 0.8038 -0.0714 1.1207 2.328 2.4268 -1.41 3.5835 -2.1597 -1.8022 3.397 4.8402 -3.6928 -2.5687 -3.2838 4.4668 5.9101 -4.0502 5.7234 -0.6415 -6.1449 -5.6159 -7.403 0.2553 -7.9048 1.1319 2.958 8.0266 0.0635 1.0585 2.0342 2.1905 3.27 1.4934 2.5443 1.3433 -1.4993 -2.2365 2.399 4.9972 -0.2816 -2.3023 -3.6196 6.8568 -4.9105 -4.1456 -5.3484 -6.3519 -8.197 -7.201 0.2804 -7.1471 -8.8051 -8.1525 1.9935 2.9841 2.6623 2.2294 8.4016 7.9757 8.7489 -3.0887 -5.7068 3.1059 2.8354 -2.2318 1.1301 -2.4208 1.5735 -2.1697 -4.5179 -3.6764 -1.6152 -0.292 -3.7954 0.5424 -1.938 -0.8849 1.4508 0.4065 0.3922 0.2802 -1.8262 2.2231 1.1789 -0.6611 2.0871 -0.9817 3.2413 1.8511 3.6257 -0.0806 5.0184 -0.8751 3.1838 2.6357 -4.8429 -3.4986 -4.2688 -1.4078 -2.1687 0.277 -0.4777 -2.6084 -3.1109 -4.5152 1.5103 -0.2994 -5.4421 1.1067 -2.632 1.0197 -0.6528 2.2913 3.9658 3.2771 2.8962 3.5809 0.9883 5.7757 5.2554 5.085 -0.5695 3.9384 2.2402 3.5286 1.617 2.9128 3.3108 0.1193 -0.4594 1.2154 0.0388 2.2843 -1.3418 -1.5238 0.2351 3.0929 -1.2538 -0.7922 -1.0272 -1.7873 -1.1186 -1.2979 0.1635 1.0053 -0.2559 -1.888 0.2105 1.0287 -0.6549 0.1962 -1.4361 -0.6313 -0.3939 1.8603 -0.1769 -0.5081 -0.9521 2.3706 -0.5972 3.1297 1.7634 -0.6176 -2.2915 0.2879 -0.9358 0.0409 -1.132 -1.6834 -2.8632 -2.5183 -1.9721 -1.1318 0.1652 -2.6994 0.4613 1.6847 -1.3008 -1.9407 -1.2856 0.8787 -0.3874 0.8998 -0.7517 -2.029 2.2191 -0.8223 -1.1723 0.4669 3.7047 2.5565 2.2337 1.0218 -0.4706 -1.6761 -0.147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003300900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18268434538684339271 10675989 125 18124323709388378273 10816530 90 18121775033499782969 11135609 127 18267018350422198477 11621639 179 17971196932906914238 11954058 11 10159398921854278379 12104220 4 17676215683841249492 12422481 6 14056987334955688990 12633257 1 16226887925402964222 12741549 16 17401755329607518291 14223995 32 18341611542780681244 14904525 67 17756146688401274973 15082195 135 17981881940136351649 15439362 3 18338238167839129742 17899979 129 18268433443008957037 19315092 285 11239998975455446850 19438510 23 18187086143931082489 22899556 56 17677348241010074451 23569914 2 16953631894387151205 4112364 45 17895187732754446233 42767 28 18060426789309600813 469060 322 17402923483508510290 508706 21 17984422107863454230 58260988 114 10987845160754023073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.12 17.74 6.76 2.36 7.34 3.32 2.06 -35.83 -8.83 4.89 -1.74 -1.48 1.02 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 64 67 2 14 46 77 72 48 53 7 96 73 40 82 8 59 21 89 6 70 45 23 4 80 62 18 56 12 25 3 90 42 38 58 97 36 95 66 50 5 20 13 52 34 49 84 47 22 86 92 55 85 28 33 43 100 37 17 15 76 87 10 31 99 41 26 24 54 51 19 74 35 60 69 83 68 81 94 30 57 16 91 9 29 44 63 39 71 61 78 101 32 79 11 98 27 75 93 102 65 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.28 11 0.27 12 0.27 13 0.14 14 0.28 15 -0.14 16 0.08 17 0.05 18 -0.15 19 -0.15 2 -0.68 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.09 28 0.06 29 0.57 3 -0.36 31 -0.15 33 0.14 34 0.28 35 0.28 4 -0.36 43 0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.02 50 0.15 51 0.15 52 0.15 53 0.37 58 0.15 6 -0.57 62 0.15 7 -0.9 8 -0.55 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 5 9 27 31 33 rings 6 15 18 19 23 24 26 rings 6 16 17 20 21 22 25 rings 35 1 0 1 0 0 0 0 1 2