957 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 27 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 24 25 26 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 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 4.9442 0.0273 -1.2646 1.2942 -2.5319 2.55 -3.7874 3.8175 -5.0492 0.0503 0.0176 -1.2784 -1.2632 1.3198 1.2714 -2.5656 -2.5025 2.5379 2.5665 -3.8347 -3.7454 3.8553 3.888 -5.1386 -5.0475 -5.9342 4.8901 -0.3976 -0.3598 0.4624 0.4958 -0.395 -0.3747 0.4741 0.4679 -0.373 -0.9725 -1.0547 1.1276 1.1063 1.1783 1.1141 -1.0062 -1.0845 -1.0481 -1.024 1.1483 1.0998 1.1097 1.1005 -0.9902 -1.0346 0.268 -0.9332 -0.0463 0.0738 0.0583 0.0044 0.0532 -0.0005 -0.0356 -0.0278 -0.0796 0.9835 -0.7753 0.9306 -0.8301 0.8623 -0.901 0.9629 -0.7992 -0.8666 0.8838 0.8274 -0.9347 -0.9137 0.8622 0.8201 -0.9517 -0.1411 -0.8561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.3184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575088958059209 14123238 8 18409167718448601085 17834072 33 18341049721807176421 17834076 25 18408041809877964286 20645477 70 18271810060397804598 20719005 15 18410855464423135587 20767249 13 18410854360616566515 20828058 44 12463565197178841765 22485316 2 18412823590310935047 23402539 116 18131345307076770125 366044 4 18408322198260104418 42788 4 18409729564827581301 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 10.69 0.79 0.61 0.07 0.03 0 -0.82 -0.4 -0.03 0 -0.06 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 311.552 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 153 52 81 139 33 168 10 2 142 8 147 19 169 78 9 157 63 79 141 146 112 87 163 20 38 152 14 151 104 27 67 138 164 99 28 21 140 155 39 43 22 117 170 72 145 15 98 23 110 154 90 55 118 143 123 59 31 159 6 165 13 120 32 44 47 62 161 17 156 131 102 126 127 12 48 95 5 160 91 11 50 166 121 100 70 29 150 115 3 167 53 101 107 111 105 119 71 158 36 89 136 7 82 124 68 129 114 162 133 171 30 57 24 109 148 75 56 103 144 42 49 128 125 92 134 45 61 69 122 149 54 64 41 83 4 116 97 96 73 40 74 130 51 135 58 60 77 76 16 25 34 35 88 86 93 137 106 85 66 108 84 80 113 94 37 46 132 65 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 27 0.4 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 9 hydrophobe 3 2 4 6 hydrophobe 3 3 5 7 hydrophobe 9 0 0 0 0 0 0 0 1 1