161413 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 13 31 18 32 19 33 18 6 7 20 21 8 22 23 9 10 11 12 13 18 14 24 16 25 17 26 15 15 27 28 19 29 19 30 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 -4.6593 -1.9773 6.1894 -1.4832 -0.1563 0.7178 -1.6133 2.1815 -2.4586 -2.1245 3.0069 2.6733 -3.8151 -3.4807 -4.3261 4.3597 4.0261 -1.9298 4.8693 0.1929 0.0136 0.5987 0.3627 -1.4774 2.6187 2.0234 -3.8785 -5.3807 5.0116 4.4106 -5.5569 -1.618 6.3682 1.1617 2.2363 0.3031 2.2917 -0.5662 -0.5636 -0.7609 -0.3316 0.3258 -2.0586 -1.4182 0.964 0.1148 -2.2697 -1.1829 -1.2038 1.1785 1.6852 0.0945 -1.3636 0.3524 -1.5155 0.202 -2.9153 -2.4327 1.8141 -3.2802 -1.3626 -2.0522 2.1948 0.8197 3.1491 1.2589 0.3832 -1.352 -0.3778 0.8661 -0.5784 0.6901 -0.3107 0.4043 -0.0868 -0.2872 0.1632 0.3881 0.1607 -0.0397 0.1841 -0.1007 0.1241 -0.1099 -0.1205 -1.25 -1.154 1.2253 1.3923 -0.4572 0.1743 0.575 -0.0207 0.376 -0.2909 0.1111 0.5354 -1.3604 -0.3519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002768500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.6972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18260818293856437925 10616163 171 18413108381055600550 11552529 35 17631731715698511295 12011746 2 18343293774275267621 12107183 9 17760644764003253410 12236239 1 17967532376135715286 12390115 104 17985560961471270249 13214271 11 18272651264423730607 13897977 58 18410014333785680229 14341114 176 18410862031850286782 15196674 1 18412262873745788984 20279233 1 11891333119356225872 20510252 161 18411698772973163107 20645477 70 17632304415723385366 21267235 1 18337961198325134931 21652331 79 18408602565308975084 2297311 6 18342749536808734734 23175994 123 16773802519091689035 23402539 116 18410288137956360966 23402655 69 18411700989471680250 23557571 272 18343027721819339182 23559900 14 18341888610793567128 3268164 11 17676196970546563575 3545911 37 18411700976386149356 4028521 119 18187638081430094845 4214541 1 18411418393265775770 474 4 17531814683409043028 5104073 3 18411979169828823570 5281201 14 18412831270403355702 542803 24 17748828531540535246 58051976 100 18342458153548252478 77779 3 18412263956293909770 9709674 26 18411986857936827270 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.53 11.24 2.22 0.79 9.96 0.36 -0.06 -0.66 -0.16 -1.97 -0.12 -0.14 0.2 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 791.353 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 17 15 9 11 20 13 14 16 18 21 19 8 22 4 2 3 5 12 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 0.08 2 -0.65 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.5 33 0.45 4 -0.57 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 3 2 4 18 anion 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 19 rings 19 0 0 0 0 0 0 0 1 26