70257207 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 9 8 8 8 8 8 8 8 7 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 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 20 21 21 21 12 13 14 11 17 14 18 15 30 16 17 18 10 16 27 11 14 22 12 23 13 24 15 25 26 28 29 19 20 21 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 9 11 14 22 1 1 11 3 12 10 23 2 1 12 1 11 13 24 1 1 13 2 12 15 25 1 1 14 2 10 4 26 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 33 34 35 36 37 38 39 -0.0239 1.5703 -2.1835 1.425 3.6075 -1.8308 -2.4831 3.4858 -1.264 -0.6166 -0.8044 0.0187 1.4741 0.8746 2.2725 -1.815 -2.9092 2.7488 -2.4005 -4.3336 3.1872 -1.0926 -0.4382 -0.4219 1.9453 0.9865 -1.2551 1.8685 2.2731 4.0959 -3.0328 -3.0113 -1.5924 -4.3797 -4.9086 -4.7686 2.6159 4.2479 3.051 2.9416 -0.2919 1.2606 -0.6071 1.2038 -3.2125 1.1974 -1.4088 -1.2 -0.5771 0.9443 1.5901 1.1338 -0.934 1.6638 -2.4675 1.3567 -0.9005 -2.8807 1.6927 -0.5046 -0.9785 1.367 1.3751 1.5087 -2.0161 -0.706 1.2835 2.758 1.5519 -2.0835 -3.778 -3.0949 2.656 1.7642 0.9042 -1.0632 -0.7402 0.5712 0.7853 0.8906 0.007 -1.457 1.952 -0.0516 -2.2827 -0.7883 0.9715 -0.1653 -0.1549 0.9531 0.8792 -0.1832 2.0638 0.9249 -1.1469 -1.6223 2.2487 -0.8243 -2.9996 -1.0691 -1.1008 1.9329 -0.0383 -0.0378 1.8589 3.008 2.0851 2.7173 2.65 2.117 2.9534 -0.3104 -1.752 -0.2051 -3.7452 -3.1245 -3.1361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04300A3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.4516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 16298374734754842702 10906281 52 18131062710955716840 11578080 2 18196115401874546772 12293681 25 18269263724490659191 12714826 92 18121813666044704526 12716301 132 18259989288112158403 13149001 5 18411703183815009341 13544592 271 18057580239615093344 14115302 16 18115591431238115642 14817 1 11199522155247767115 16945 1 18051160036954659542 18186145 218 18267291054843893589 18915476 22 17560801090639106206 19765921 60 17475538078563102024 20511035 2 17836611452263761720 20600515 1 18263063484006202712 20645476 183 17459196196253471171 20691752 17 18194396697728432505 21452121 99 17968645112473977011 22112679 90 16732974358038544670 22182313 1 18200600305698681626 23382010 3 18335992956151387709 23419403 2 18058469722993950974 23557571 272 18336271236025812124 23559900 14 18338802209347129878 2748010 2 18272092742117302578 298252 57 17169570531071249116 3250762 1 18267024045195437029 394222 165 16181046656767771552 59554788 248 17626657559698697496 633830 44 18199733762072733973 68419 9 16878219856852500707 81228 2 18115022051924367739 88987 49 18040994063707268726 9981440 41 17127291191006363057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.83 5.78 3.18 2.5 0.09 1.81 0.58 -0.77 2.11 -3.14 -1.35 2.1 -0.29 3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 762.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 37 28 20 33 29 14 22 5 18 27 6 17 13 8 19 11 24 31 12 25 21 3 35 26 34 4 15 30 10 32 16 9 23 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.34 10 0.3 11 0.28 12 0.34 13 0.28 14 0.56 15 0.28 16 0.57 17 0.66 18 0.66 19 0.06 2 -0.56 20 0.06 21 0.06 27 0.37 3 -0.43 30 0.4 4 -0.43 5 -0.68 6 -0.57 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 2 10 11 12 13 14 rings 21 5 5 0 0 0 0 0 1 2