25138015 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 8 8 7 7 7 7 7 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 18 18 19 19 20 20 20 21 21 22 22 23 24 11 40 25 8 15 27 13 17 30 15 17 17 24 25 41 42 10 12 11 14 20 11 26 14 28 16 19 29 21 18 31 22 25 23 32 33 34 35 24 36 23 37 38 39 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -2.4365 -1.2113 -0.6565 3.1491 1.2481 3.4596 -1.0851 -1.7244 -3.8463 -1.5564 -2.6173 -2.9533 2.5744 -4.0142 0.7484 1.3155 2.5919 0.7478 3.2657 -4.9929 1.5294 1.439 2.698 2.892 -0.5646 -0.6246 -0.9438 -3.098 -4.9651 4.1595 0.7852 4.247 -5.2632 -4.7302 -5.8829 1.1176 1.0601 3.237 3.5863 -1.5212 -0.6308 -2.0028 1.2621 2.0109 -2.9393 -0.14 -1.5098 -2.4582 4.1973 -2.0316 -0.2291 -0.8193 0.082 -2.3427 1.1449 -1.4414 -2.7619 1.3874 -1.4322 2.6583 2.1734 0.7235 -3.8959 3.6866 3.4443 -3.6813 2.912 -0.5714 -3.8563 -3.2834 -1.699 -0.1547 0.6142 1.9972 0.9025 1.6764 0.3386 -4.8966 4.6956 4.2442 -4.5118 1.3096 4.985 4.398 1.478 -1.4959 -0.0223 0.0058 -0.0062 -0.1359 -0.8159 0.0651 0.2393 0.7342 0.8212 -0.5168 0.0981 -0.4297 -0.0601 -0.4512 -0.048 -0.3601 0.7387 0.3226 -0.1516 0.2805 0.8299 -0.1858 -0.9336 1.2324 -0.3564 -1.0418 -0.8887 0.1073 -0.9974 1.1717 1.3685 -0.1488 -0.1867 -0.1932 0.3891 1.3293 -0.2563 1.8031 -0.3724 -1.2012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F935F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18340211915627486145 11370993 70 17980757456692607641 11513181 2 17698170895765479902 12038231 1 18338516455596074445 12293681 4 18042985172060710466 12539773 59 17775569762529817303 12553582 1 18266747887304057070 12788726 201 17902522480393088826 12978246 48 17471855174245165961 13122387 1 17617098010100127642 13140716 1 18336262448401717130 138480 1 18411702041343197818 14117953 113 18193544795349720876 14363568 33 18193866845029831706 14790565 3 18048040954490839188 15003188 8 18194948854397059144 15420108 30 18127393756770834714 19591789 44 17833269714573324221 19930381 70 18337667620103956999 20621476 13 18409440397458903141 20642791 105 17186139406866746042 20715895 44 17760634159887514615 20764821 26 17905043660042979532 20775438 99 17690227791853873591 22113638 7 17689145034202720589 22749437 52 17979637067186419305 23559900 14 18271803548931413058 25265897 201 17701288934395349679 3014063 31 18192711146655694285 352729 6 17329998400201359182 4409770 3 17472138375836048910 474 4 18339359798358491491 6443956 14 18337676312748570509 7237137 82 17687488775377894726 9981440 41 17979629357752233450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 7.03 6.16 0.94 5 2.38 0 -2.27 1.1 -4.2 -0.96 0.18 -0.63 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 128 35 147 162 153 16 70 2 108 82 166 106 18 63 98 71 90 43 134 123 160 94 49 117 79 30 65 91 107 138 68 83 152 23 48 66 130 59 139 29 125 15 85 124 149 67 46 42 167 142 172 148 3 104 119 60 58 31 131 161 36 84 118 100 169 5 99 143 27 159 78 87 114 168 137 28 86 69 116 109 6 92 140 64 154 156 75 126 57 47 165 120 155 146 4 95 171 76 34 170 144 96 26 132 39 121 32 77 61 164 141 13 110 62 105 151 9 89 12 113 72 157 111 129 17 24 158 40 93 73 51 50 80 88 133 33 163 44 102 127 97 38 7 19 25 8 115 112 150 122 101 10 54 81 55 52 74 135 103 145 136 53 22 37 20 45 41 11 21 14 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 0.1 14 -0.15 15 0.41 16 -0.15 17 0.72 18 0.09 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.54 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.6 30 0.4 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.45 41 0.37 42 0.37 5 -0.62 6 -0.62 7 -0.8 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 4 5 6 17 cation 6 13 16 18 19 22 23 rings 6 5 6 15 17 21 24 rings 6 8 9 10 11 12 14 rings 25 0 0 0 0 0 0 0 1 112