44229545 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 16 16 8 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 21 21 22 23 23 23 24 24 24 18 20 20 21 11 12 9 10 13 16 17 17 19 38 20 22 25 11 26 27 12 28 29 30 31 32 33 14 15 16 34 17 35 18 36 37 25 39 40 22 23 24 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 0.0768 1.3703 2.2163 0.5405 -2.0217 -3.6888 2.5189 -6.875 1.8268 -0.0182 2.7953 1.0488 -0.3141 0.1058 -1.5868 -0.7778 -2.3947 -0.3609 -4.6146 1.4254 2.9376 3.3845 3.5939 4.6867 -5.8749 2.2807 1.6545 -0.3528 -0.8731 3.7121 3.0765 1.3195 0.6727 1.089 -1.9469 -1.1891 0.4812 -3.8225 -4.1981 -4.8144 3.0539 3.6291 4.624 5.5105 4.7793 4.7985 3.4657 2.73 -4.5208 -2.3719 0.8905 -0.1889 2.3521 0.3404 -2.1269 -3.7142 -3.2607 -4.7637 -1.284 -0.202 -1.2799 0.8509 -0.1787 2.0287 0.8837 2.8059 2.0336 1.9095 1.6678 1.3538 0.579 -1.1802 -2.0765 -3.8182 -3.89 -3.1432 -3.2611 -4.7736 -5.7594 -0.1877 -2.0994 2.3229 1.7851 -0.833 1.8115 1.0522 0.8525 2.5218 1.3334 1.9507 1.3479 0.3227 1.2213 -1.4647 -0.4038 0.2838 0.9021 -0.4137 0.8202 -1.4655 -0.3826 0.089 -0.0653 0.3802 0.49 1.2559 -0.0701 1.4303 0.1636 2.2462 -0.2475 0.2488 -1.4597 -0.1609 -2.7308 0.2605 -0.9275 -0.0714 -1.4649 -0.9506 0.7526 -0.6517 0.9948 1.443 0.1249 1.7158 -0.6839 2.9007 2.9038 -1.1875 -0.6563 0.8172 -3.2238 -3.4156 -2.5723 -0.1432 1.3514 -0.09 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2E3A900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17977681028477093739 10675989 125 18343584074740716401 11045515 52 17758961420232760711 11578080 2 17099227127728535745 12156800 1 13683438245697661364 12895837 130 16883872609709901660 14114207 22 18334564712760403062 14508225 48 17762893269455852151 15475509 35 12823012067265542989 15950262 2 16081948077304048292 19591789 44 17836371823364315187 20642791 105 18121496023417263690 20775438 99 17037774129549975756 21344244 246 18411696573807768463 23559900 14 18267006294755141595 25147074 1 17845377657441578185 3027735 51 18339088085900648724 3084891 8 18335696109561246197 3298306 158 18339926042715131599 3380486 145 17400095075807634352 3380486 77 18339930410797677008 45266715 3 18271535260300717678 46194498 28 18115015304778354263 6669772 16 17843101847890672825 7471813 234 18125438614115490503 9925002 15 17695360169823787113 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.41 8.74 5.95 1.74 15.24 8.33 -0.39 -5.17 -5.97 -5.53 0.49 -0.54 -1.68 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 156 79 124 141 87 24 107 140 103 139 96 135 48 98 12 58 150 134 123 33 15 30 92 44 128 63 131 36 160 40 106 84 169 132 147 110 161 80 57 163 59 68 159 99 145 138 111 88 83 78 122 101 38 64 167 74 86 137 158 90 164 152 162 94 39 51 120 45 157 4 85 53 129 151 61 49 7 76 165 148 168 77 32 75 89 154 82 91 112 126 73 66 62 166 65 136 155 105 149 81 170 34 18 171 100 113 52 116 46 31 54 23 71 21 127 153 69 72 43 26 121 37 60 118 41 42 142 114 13 67 130 95 11 56 17 125 70 6 102 3 35 47 10 16 133 143 29 115 28 144 19 109 50 55 108 25 117 93 5 27 9 14 8 146 97 22 119 104 20 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.17 17 0.41 18 0.37 19 0.57 2 -0.08 20 0.43 21 -0.14 22 0.05 23 0.18 24 0.18 25 0.36 3 -0.56 34 0.15 35 0.15 38 0.4 4 -0.84 5 -0.62 6 -0.87 7 -0.57 8 -0.56 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 7 20 21 22 rings 6 3 4 9 10 11 12 rings 6 5 13 14 15 16 17 rings 25 0 0 0 0 0 0 0 1 2