7779003 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 17 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 11 8 14 9 14 7 9 20 11 13 10 11 9 21 22 12 23 13 24 25 15 16 26 17 27 18 28 19 29 30 31 32 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 15 14 26 16 27 17 2 1 17 16 28 18 29 19 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 25 26 27 28 29 30 31 32 -4.5796 1.3848 -0.8186 2.6268 -2.2139 -5.8967 -3.5147 0.1715 -1.0027 -3.6557 -4.6387 -4.9341 -6.012 2.532 3.6674 4.9239 6.0788 7.3405 8.5409 -2.1821 0.125 0.1242 -2.8437 -5.0835 -7.0296 3.4503 5.1161 5.8956 7.5342 9.1519 9.1487 8.2724 2.4803 0.0391 -1.3692 1.9873 0.5243 0.2643 -0.0328 0.799 -0.1557 -1.4064 0.7593 -1.9533 -1.0827 0.7702 -0.1786 0.2865 -0.5841 -0.1295 -1.0182 1.5416 1.4204 1.4227 -2.1177 -3.0271 -1.4589 -1.2421 1.3565 -1.6558 0.9404 -0.8224 -0.8188 -2.0793 0.0069 -0.004 -0.0025 -0.0055 -0.0009 0.0051 0.0006 -0.0056 -0.0051 -0.0022 0.0041 -0.0014 0.0023 -0.0041 -0.0018 -0.0006 0.0027 0.004 0.0079 0 -0.9069 0.894 -0.0056 -0.0036 0.003 -0.0006 -0.0016 0.0044 0.0023 -0.8785 0.8957 0.0096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0076B2BB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.1981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18114183025968450282 10411042 1 18194402424053825003 11315181 36 18334579053392388585 11524674 6 17203608207106624590 12091667 2 18041000630928613761 12107183 9 17830728751859560249 12166972 35 18408888472792844112 12236239 1 18333452049763242988 13288520 33 18410011057279482343 13533116 47 13758085048238236718 13685833 64 18341895199811339282 13885169 127 18410855430696549384 14123256 10 8862942779647924198 14251752 14 18409167701706705260 14251764 18 18407760357125176548 14251764 46 18410855455838482262 15183329 4 17603864503471678298 15716309 27 18202281424860607398 15778101 99 18339925914209257521 17093844 174 18410570678084948137 17844677 252 18411987991618061969 18006028 8 18131913758962542240 19489759 90 18410856564457054953 21150785 3 14851605500824931810 21267235 1 18335143124242447555 21315763 28 18410011052958277668 21709351 56 18335696165463808725 22224240 67 13039183702659520196 23035841 295 18334012796113604898 23081809 10 17967537874305719092 23402539 116 18413103965823510405 23522609 53 17897189982184507820 23536379 177 18408886230956292736 23559900 14 18267017439245871569 3004659 81 18259703415679695496 33532 11 18409446948218420594 4073 2 18041002903430777786 4214541 1 18410856560288973829 444735 82 18339922736493108552 4463277 17 18409448086078396124 559249 180 18411417310649414470 59755656 520 17530962514141654419 6138700 20 18408604751600523994 6327066 14 17898844653206798093 67123 10 18409730669762908406 8209 1 18335139791716993430 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 365.31 21.8 1.8 0.59 34.12 0.49 0 -5.66 0.06 -2.8 0 0.01 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 736.892 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 117 28 153 98 61 37 45 102 101 105 14 154 110 69 109 159 95 54 122 106 127 17 78 130 51 118 160 108 152 142 162 34 147 35 112 66 148 59 16 47 150 131 13 49 39 85 82 163 48 38 128 42 143 145 136 135 114 73 55 103 161 100 115 21 9 81 157 72 123 137 18 94 144 141 53 57 151 87 124 76 68 15 119 132 75 62 70 164 134 74 29 19 63 99 11 156 50 7 31 32 84 80 40 107 77 138 146 67 22 90 41 58 155 46 36 133 27 88 52 113 89 6 125 126 56 60 44 158 92 71 24 139 79 64 97 104 33 121 120 149 93 86 23 116 129 4 25 65 30 83 140 12 43 91 20 10 8 5 2 26 111 96 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 0.49 12 -0.15 13 0.16 14 0.71 15 -0.14 16 -0.15 17 -0.15 18 -0.29 19 0.14 2 -0.43 20 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.55 6 -0.62 7 0.12 8 0.34 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 6 7 10 11 12 13 rings 19 0 0 0 2 2 0 0 1 2