57111018 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 8 51 13 55 14 56 23 57 23 7 9 24 25 11 26 27 10 13 28 14 31 32 12 29 30 15 33 34 16 35 36 18 37 19 38 17 39 40 20 41 42 21 43 44 19 45 46 22 47 48 23 49 50 52 53 54 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 2 1 1 1 1 1 1 1 1 1 1 1 8 1 10 13 28 1 1 13 2 18 8 37 2 1 14 3 9 19 38 1 1 18 13 45 19 14 46 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 -1.3599 -4.2196 -4.9202 6.4625 5.7056 -1.5848 -0.5219 -2.0636 -2.9575 -1.2437 0.8251 -0.0744 -3.4545 -3.6235 1.8613 0.7007 3.2105 -3.3162 -3.8027 1.9056 4.2475 2.6979 5.5257 -1.2496 -1.6731 -0.3804 -0.8662 -2.1947 -0.8367 -1.8935 -2.8714 -3.6276 0.6743 1.2159 -0.458 0.6123 -3.975 -3.05 2.0114 1.4679 0.0348 1.0466 3.5958 3.0537 -2.7788 -4.3568 2.5634 1.5693 3.8667 4.4678 -0.5138 2.0774 3.0773 3.5538 -5.1367 -5.3066 7.302 -1.4477 -2.0702 2.7826 1.3899 0.104 1.8339 2.3172 -2.0569 2.4826 -1.8993 1.6047 -2.8838 -1.3997 2.1842 2.029 -2.7144 1.3251 0.0737 0.7119 -3.6536 1.7614 -3.4585 0.9841 2.0681 0.7426 3.3986 2.1491 -3.1221 -0.8834 -2.0365 3.5708 2.1621 0.5238 1.8095 -3.9096 -2.7508 -1.5028 2.6561 3.1138 1.8205 -2.9081 -1.6795 1.5157 0.2407 0.6618 0.1617 -3.4717 -4.695 1.5859 2.8273 -1.9149 -3.6605 -2.4343 -4.1402 -1.7542 2.6354 0.892 -2.5912 -0.4107 0.2051 -1.6695 0.0518 1.7864 0.7967 -1.5092 1.5685 -0.2172 0.9668 -0.0705 -1.4078 0.2163 -0.0783 1.2381 0.0872 -1.0984 -0.0222 1.2973 -0.942 2.5802 -0.7774 2.8046 1.7375 0.9121 -0.2296 -1.7345 -0.1666 0.6556 1.6866 2.3781 0.9002 1.971 -0.1322 -0.9151 -2.3674 -0.5888 -0.0154 -1.081 2.0874 1.3287 1.0971 0.0163 -1.8404 0.7336 0.4394 1.2343 -1.9539 -0.8197 -2.6934 3.4591 2.6549 2.6044 -0.4819 -0.6754 -1.5711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036771EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.2702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11756154 5 17974292332653240746 13941206 138 18188211000319407170 14117953 113 17043725717224001573 14251740 79 18341618182309321740 14251757 17 17417548942045219524 14251757 5 18196941186973298132 14289585 56 17749108834265962324 14931854 50 18340481252768019831 15322534 239 18411142467629703510 16120349 306 18411130316972044856 23559900 14 17703785955398850952 474144 1 18265886965288224290 5282940 2 18337106761462076946 57828716 94 17531806828373230162 7064713 232 17268330740237444331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 11.11 5 2.03 13.07 3.56 -0.1 -7.02 4.37 0.35 -2.4 0.35 1.13 -4.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.775 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.1 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 53 124 34 5 100 14 91 19 6 52 47 107 90 23 86 28 64 101 36 96 95 16 106 39 78 25 17 3 120 48 68 129 92 121 85 33 80 119 94 10 63 27 11 49 123 76 37 32 72 67 24 57 40 13 93 56 118 74 46 126 81 70 97 87 4 112 110 12 7 115 79 98 65 41 50 88 43 35 116 42 73 108 58 9 113 131 38 69 20 83 117 22 130 45 84 30 54 75 125 99 51 127 62 61 8 102 18 122 103 114 66 15 111 77 104 21 55 29 105 2 109 44 59 128 31 26 60 89 71 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 13 0.42 14 0.42 18 -0.29 19 -0.29 2 -0.68 21 0.06 23 0.66 3 -0.68 4 -0.65 45 0.15 46 0.15 5 -0.57 51 0.4 55 0.4 56 0.4 57 0.5 8 0.28 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 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 10 12 16 20 hydrophobe 23 3 3 0 1 0 1 0 1 1