21597501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 8 -1 9 -1 1 1 1 1 2 2 2 2 3 5 5 11 11 11 12 12 12 13 14 14 15 15 15 3 4 6 7 4 8 9 10 12 14 24 13 14 15 13 16 17 18 19 20 21 22 23 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 14 15 13 18 12 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 -1.3438 -3.0945 0.2844 -1.6561 5.0548 -1.9246 -1.6955 -2.7067 -3.8623 -3.6883 3.3688 1.0396 2.4906 4.8149 2.9187 0.6838 0.8659 2.8623 5.0783 5.4645 2.5458 3.7577 2.1512 5.9974 1.3143 -1.0896 1.2619 -0.2904 -0.8229 1.9008 1.8953 -2.5644 -0.6267 -0.614 -0.2124 0.7424 0.8049 -0.0744 -1.6251 -0.2651 1.365 1.8068 0.9704 -0.4508 -2.0907 -2.2281 -1.6908 -0.7204 -0.1723 -0.0326 -0.2908 -0.1415 -1.2306 -1.4408 1.18 -0.0534 -1.2663 1.2892 0.3468 0.7974 0.44 -0.0458 0.6206 1.0165 1.6809 0.2284 -0.2408 0.7513 -0.2972 0.9868 1.396 -1.4466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01498D3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.2658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18411699902243470306 12553582 1 18408600383281070179 14251710 61 18272091612783626806 14251731 5 18195808698450005851 14251758 9 9655308012491908028 14252887 29 17561360682766703120 14897335 6 8790892869290872624 15239191 94 18413668006914772770 17834074 16 18412261740132755714 18915474 69 18335708286225274310 20281407 28 18337102457946842897 20281475 54 18268151031591835961 20645477 70 18200861989350106612 20871999 31 18113898230386070500 23402539 116 16950844713882500164 23559900 14 18339909524033872400 2871803 45 18335413578275216698 328317 168 11674876718834528890 58051976 100 18334014960455628653 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.44 9.29 2.06 1.13 6.82 0.3 0.11 4.12 1.61 -1.62 0.02 -0.41 -0.18 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 489.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 117 21 161 97 146 105 73 84 17 144 16 29 11 26 114 119 35 134 44 30 147 39 162 95 71 79 157 91 102 63 130 118 60 145 37 7 129 123 69 86 135 132 31 103 43 24 158 51 116 42 160 57 34 104 6 3 112 100 120 52 33 122 12 13 159 124 41 70 77 155 38 74 22 45 75 25 9 136 152 106 108 76 107 28 15 154 82 10 137 8 133 139 113 32 150 61 142 115 93 4 36 14 121 109 66 127 87 83 138 110 59 64 20 46 90 111 99 140 92 72 65 94 67 164 85 151 149 47 55 27 80 153 56 78 19 68 89 2 143 98 163 62 5 125 126 23 18 40 96 54 48 148 88 50 81 131 49 128 101 141 58 53 156 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 1.44 10 -1.03 11 -0.28 12 0.42 13 -0.29 14 0.42 15 0.14 18 0.15 2 1.37 24 0.4 3 -0.55 4 -0.54 5 -0.68 6 -0.95 7 -0.95 8 -1.03 9 -1.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 15 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 2 8 9 10 anion 15 0 0 0 1 1 0 0 1 1