57251306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 6 7 8 5 9 6 7 10 8 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 10 3 1 6 1 5 8 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.8551 1.5747 -3.0841 0.9335 0.5707 -0.847 1.5783 -1.8698 1.9988 0.5757 -1.1556 2.5995 1.3121 -1.6474 -1.9484 2.16 2.9307 1.7469 -1.1372 -1.6504 0.1848 1.0025 0.2026 -0.328 -0.928 0.7683 1.8853 0.8126 -0.9489 -0.5764 -1.6024 1.3489 1.441 2.5386 1.3455 2.5169 -0.7036 -0.4196 -0.0345 -0.5256 0.5981 0.3958 0.7351 0.1633 -0.209 1.5108 1.2433 0.8968 1.5546 -0.7361 1.0217 -1.0716 -0.0247 0.6489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036995EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.8973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17603592915414561945 20096714 4 18335422408390315265 20653091 64 18335141951294369921 21040471 1 18269832176064343769 23552423 10 18411412908540090079 23552449 11 18187356593394383145 24536 1 18262503901132385947 29004967 10 18188491242271108970 5084963 1 18270677559173044521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 157.53 3.16 1.67 0.79 1.9 0.12 -0.04 0.81 0.06 -1.21 0.23 -0.11 -0.12 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 293.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 99 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 53 110 70 150 94 101 129 91 44 99 96 7 98 59 63 67 104 121 124 76 106 135 46 126 48 2 81 84 148 57 134 137 132 115 80 154 27 5 155 69 119 158 64 50 51 74 111 78 20 118 56 142 136 13 86 97 68 120 153 21 125 36 65 40 146 103 38 41 52 102 157 122 147 95 60 89 143 113 4 10 43 30 92 144 109 139 83 87 90 37 15 152 55 123 26 88 62 93 138 54 9 141 73 82 42 24 156 31 47 116 85 127 75 25 33 6 45 11 34 114 145 131 77 151 17 18 8 149 112 19 72 39 16 3 32 12 49 35 29 117 66 14 71 140 105 100 133 28 22 58 108 23 130 107 79 128 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.34 2 -0.34 3 -0.34 4 -0.56 5 0.28 6 0.34 7 0.34 8 0.34 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 4 acceptor 9 2 0 2 0 0 0 0 1 1