57483584 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 16 9 9 9 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 1 1 1 1 1 1 1 1 9 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 20 21 21 21 5 6 7 22 22 22 22 16 13 16 18 16 19 21 11 12 23 24 13 25 26 14 27 28 29 30 15 31 32 17 33 34 20 35 36 19 37 38 39 40 41 42 43 44 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.3285 -2.0498 -2.6103 -4.126 -1.886 -4.3675 -3.4358 -0.616 -1.5582 2.0828 1.3549 3.5966 -0.1663 4.3786 5.8959 -1.3766 6.6265 -0.3065 -0.9031 8.1355 -2.3252 -3.0149 1.7185 1.861 1.5772 1.7388 3.8207 3.9478 -0.6416 -0.5546 4.0606 4.1179 6.2103 6.1699 6.3383 6.3343 0.2962 -0.956 8.4621 8.6376 8.4631 -3.3842 -2.1719 -2.005 0.5528 2.7014 2.5916 3.0103 0.0655 0.1963 0.264 -1.5432 -2.3006 0.0101 -0.547 0.0457 -0.6043 0.5757 0.5433 -1.2029 1.0149 -2.8799 -3.3595 0.9496 -2.3628 2.279 1.0213 -0.6089 0.0859 -1.5472 0.6693 -0.9669 -0.9525 0.3951 1.6041 -0.0232 -0.4784 1.1792 0.3918 2.0448 -3.3129 -4.3195 1.5858 1.2926 -0.075 -2.4687 -1.4462 -3.2162 0.0118 0.6905 -1.4162 0.0961 -0.5435 -0.9332 1.4277 0.771 -1.0162 0.8127 2.0413 1.0377 1.8619 -0.1677 0.0287 -0.2746 -1.2294 0.6966 -0.4351 -1.0548 -2.2438 -0.1615 0.5958 -0.0644 2.909 2.2717 1.9119 1.2728 2.7862 1.6421 -0.379 -1.0493 0.2739 0.879 -2.0841 -1.4652 1.4713 -0.9117 -0.226 -1.9648 -0.8516 -1.9942 -2.8199 -2.848 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D214000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.9804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18131080316163274011 105312 117 18342463625473490806 10670039 82 18408599288618070068 107951 10 18411986870916791830 10803635 8 18202006551686701398 10871710 139 18334283254610205277 12954195 1 17704068525765814111 13761468 95 18044092355085444684 13994607 96 17967811669622422219 14187579 7 18119537789272339380 14251757 17 17631738166549024894 14251757 5 18341898519568169992 14713325 29 18263370333607513290 15003188 33 18341335484042372286 15163728 17 18196380225268117825 15183329 4 18412827980716960518 15575132 122 18114734941623868293 167882 2 18267588996878555034 20101258 96 17975140047407288002 20681677 274 9295277340575851162 21756936 100 17894633669172815152 22620623 9 17987786531576345382 23198884 109 18411702106279078940 23419403 2 17482881906126241275 23557571 272 17697853093411956570 23559900 14 17346596422451152858 328310 18 18040999605022293300 3610482 184 18187094987859517684 38570 142 17749398027562134242 4015057 19 16343698876822706066 469060 322 13551754118615506370 531348 171 18412548717627659078 53794403 172 17183056947488578549 57527585 103 16664864182648825488 59755656 520 17632028476236494875 81228 2 17696156547524699075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.21 13.58 3.4 1.74 37.28 0.27 -0.07 -9.13 6.58 -5.57 0.9 -0.13 0.58 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 793.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.2 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 106 103 168 40 70 138 32 114 35 66 166 77 50 7 47 134 74 79 19 157 90 131 14 8 171 169 5 161 158 129 146 48 64 72 71 123 33 60 117 139 118 37 110 105 93 136 113 174 142 30 41 154 150 95 147 102 9 125 18 170 34 58 87 96 164 116 115 155 94 54 42 51 6 75 38 89 148 137 16 127 175 112 178 160 68 91 99 24 104 121 59 165 67 46 162 56 84 140 25 44 12 2 141 62 17 78 151 31 126 133 85 108 57 3 97 153 100 43 98 120 88 63 111 167 124 76 172 122 55 29 4 36 163 81 83 156 86 73 52 152 20 159 49 22 135 45 82 143 132 101 28 149 15 13 177 27 109 65 173 69 92 176 107 130 128 26 11 119 53 39 61 145 80 144 23 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 1.38 13 0.51 16 0.9 18 0.2 19 0.2 2 -0.34 21 0.51 22 1.13 3 -0.34 37 0.15 38 0.15 4 -0.34 5 -0.28 6 -0.65 7 -0.65 8 -0.76 9 -0.76 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 20 hydrophobe 1 6 acceptor 1 7 acceptor 3 10 11 12 hydrophobe 3 14 15 17 hydrophobe 3 8 9 16 cation 5 8 9 16 18 19 rings 22 0 0 0 0 0 0 0 1 1