25245226 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 8 8 8 8 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 3 -1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 2 14 55 24 24 6 7 25 26 8 27 28 9 29 30 10 31 32 18 33 36 37 38 12 15 34 35 17 39 40 14 16 41 42 20 43 16 44 45 24 46 47 19 48 21 49 50 22 51 23 52 23 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 1 13 20 43 1 1 9 7 33 18 19 48 1 1 15 11 44 16 13 45 1 1 20 14 51 22 53 23 2 1 21 19 52 23 22 54 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 47 48 49 50 51 52 53 54 55 -0.8812 -1.8791 5.0122 4.5146 -3.7091 -4.2228 -3.2995 -4.6223 -2.774 -5.1092 3.1922 3.6439 0.3985 -0.5674 1.9661 0.7193 4.061 -1.4806 -0.4009 0.0567 0.3815 -0.0916 0.5186 4.5729 -4.4926 -2.8603 -5.0854 -3.4434 -4.1841 -2.6037 -5.4128 -3.7653 -3.4921 3.0783 3.9983 -4.3278 -5.9889 -5.3818 2.8585 4.4989 1.2727 -0.067 -1.4956 2.1065 -0.1125 3.21 4.849 -1.1886 -0.7444 0.3229 0.6789 0.8955 -0.7071 1.1238 -2.6466 3.2215 4.1043 -2.2842 -0.857 -1.5063 -0.2223 -2.5809 0.8603 -3.8288 2.1434 2.1627 1.1751 2.9571 2.2933 1.7042 2.0593 -0.2009 -4.022 -3.0154 1.0849 -2.5658 -0.1642 -1.3093 -1.2088 -1.9082 -1.2613 -0.4629 0.1748 -2.8647 -2.1718 0.4737 1.0941 -4.606 3.1629 2.2715 2.5796 1.9546 2.8796 1.0628 1.6211 3.3134 3.8663 1.9968 1.0452 1.689 -0.6773 -0.0739 -4.9591 -2.1763 -3.5201 1.2612 -3.352 -0.3018 -1.1372 3.6678 1.5399 0.9632 -0.1613 1.5486 -0.0046 -0.6665 -1.0195 0.3387 -0.3715 -0.3158 -1.2624 -0.1781 -0.4905 0.5033 -1.9971 -1.6518 -0.6952 -0.0714 -0.3464 1.1456 0.8612 0.6785 1.314 0.3391 0.6507 0.6431 -1.2999 -1.3287 -1.6053 -1.7586 0.9927 0.9814 -0.1245 -0.8346 -2.0001 -0.9463 -0.939 0.4468 0.576 0.3466 0.0612 -0.8924 -0.0046 -2.8496 -2.2457 -1.1973 -1.4484 0.3961 -0.9468 -1.0024 2.0211 1.4123 -0.202 2.2002 1.3711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181362A0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.5356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 18341910601105497204 14117953 113 18120370956301202919 14251751 93 18190181376796118703 14251757 17 17911521209617932793 14289585 56 17604995793135326820 14790565 3 18268712714799105985 15297060 5 18130506323353523851 15420108 30 17689716364217267178 17818456 19 18411141337625757518 38695281 34 18336548197155606813 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 9.45 5.66 1.46 1.01 0.58 0.1 1.97 1.37 -3.4 -0.25 0.74 -0.7 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 10 163 140 61 87 160 129 7 113 2 105 16 98 67 154 54 70 118 46 139 125 128 99 34 157 156 20 1 47 36 127 57 149 120 123 164 65 158 86 59 96 56 142 84 66 22 80 162 133 109 124 49 27 117 52 146 110 45 58 11 31 136 97 100 40 81 43 138 90 53 145 37 82 12 104 121 88 15 85 69 68 72 114 77 28 78 73 144 63 165 33 134 74 76 159 62 83 152 102 131 115 41 126 79 14 19 92 44 111 91 155 89 94 30 5 26 108 25 137 148 112 29 106 21 39 55 75 50 103 64 51 9 48 101 60 147 35 141 135 161 153 122 151 132 42 13 23 150 4 107 93 38 24 18 3 116 71 8 32 17 119 95 143 6 130 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.28 11 0.14 13 0.14 14 0.42 15 -0.29 16 -0.29 17 -0.11 18 -0.29 19 0.28 2 -0.4 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.91 3 -0.9 33 0.15 4 -0.9 44 0.15 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 7 0.14 9 -0.29 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 6 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 11 12 15 17 hydrophobe 5 5 6 7 8 9 hydrophobe 24 1 1 0 4 4 0 0 1 1