70432666 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 17 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 10 10 10 11 12 13 13 13 14 14 14 15 15 15 7 9 14 9 5 6 9 16 7 8 17 18 19 11 12 20 11 12 13 21 22 23 24 25 15 26 27 28 29 30 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 9 16 3 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 -0.6852 2.0856 2.8166 0.8823 -0.452 0.88 -1.2171 -0.9064 2.0375 -2.8907 -2.4365 -2.1256 -4.1943 3.1462 3.0595 1.1378 0.7567 0.0696 1.8257 -0.3233 -3.035 -2.4669 -4.0472 -4.9097 -4.649 3.05 4.11 3.1357 2.0929 3.8572 -0.0404 0.6948 -1.1471 -1.3147 -0.6522 -2.8074 -0.057 -0.6482 -0.6136 0.5465 0.5423 -0.0486 1.1874 1.472 2.8861 -1.2655 -2.9885 -3.3265 -3.2743 -1.0991 1.0096 -0.0489 2.2525 1.0823 0.7214 1.4816 1.0305 2.8912 3.3344 3.5097 -2.7892 -0.1362 1.0371 -0.4455 -0.1441 -0.1043 -1.1471 1.1747 0.2579 0.4875 -0.8314 1.4906 0.8256 0.4289 -0.1044 -1.5085 0.9692 -0.6279 -0.4029 1.973 -1.6103 2.5224 1.0302 0.0029 1.7065 1.5203 0.152 -1.1968 0.1486 0.3085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432B79A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.6468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16515693212675310391 11640471 11 17846205674810609808 11769659 78 11241973702496599985 12173636 292 18054788657107088548 12633257 1 17676480674870218664 13538477 17 16844144784949265439 14142880 1 17903628932265430580 14289901 80 18271530802029952483 14817 1 12651723440707845214 15342168 16 18263929997646994429 15534591 1 17986396809156058780 15775835 57 17917711318116658864 16945 1 18266737991599005055 17357990 137 17560525010283640120 1813 80 17555747512540719390 19049666 15 16953072242250439882 19765921 60 17988637544838447794 19786989 88 18409443678761273627 20231682 184 17988651765659871821 20645476 183 17489864934279606847 21061003 4 18044933468041545406 21475661 188 18043802087962726861 21524375 3 18130507538987055672 22892500 29 18264213508685596871 23175994 123 18120099377451705858 23559900 14 15864622861196771642 25610 171 16298374734807571165 27216 239 17901104445104898472 2748010 2 16083339827692312691 31174 14 18114460046235926162 3286 77 18042405733663775587 430814 3 17917998286477600630 474 4 18413107255731529489 5902787 121 15069492443357662129 77492 1 17631717297202622103 81228 2 17538846188996675194 90316 7 15285631084581322589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.82 5.64 2.3 1.73 0.78 0.12 1.27 4.2 -1.87 -2.55 -0.13 0.9 -0.14 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 600.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 66 37 70 14 25 69 39 62 13 31 15 58 22 72 54 65 7 17 30 60 64 71 34 32 50 44 42 46 49 23 10 29 68 36 21 53 59 24 56 63 40 8 5 12 67 26 47 4 41 55 57 52 35 1 27 19 33 11 61 48 16 51 20 6 43 3 38 9 18 45 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 0.14 14 0.28 2 -0.43 20 0.15 21 0.15 22 0.15 3 -0.57 4 0.2 5 -0.14 7 0.18 8 -0.15 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 6 hydrophobe 6 5 7 8 10 11 12 rings 15 1 0 1 0 0 0 0 1 1