1486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 11 7 12 6 11 13 19 13 7 8 9 10 14 12 17 12 18 13 15 16 1 1 1 1 1 1 2 2 1 1 2 1 2 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 -0.134 -4.6233 1.1098 4.1768 3.6515 -0.2211 -0.924 -0.8792 -2.2853 -2.2404 1.9787 -2.9434 3.3339 -0.3478 2.0858 1.5889 -2.8348 -2.7408 5.0704 -2.5808 0.3649 0.0349 0.9715 -0.8709 0.089 -1.0523 1.3152 -0.9674 1.4002 0.841 0.259 0.1957 2.2116 1.8198 0.9494 -1.8567 2.3618 0.5734 0.0954 0.5281 -0.7069 0.8991 -0.3326 -0.4159 -0.0297 -0.5096 0.2628 -0.2172 0.0855 0.169 0.1719 -0.8176 -0.3931 1.1049 0.5642 -0.2965 0.9712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000005CE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.9998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18408323298040276645 11401426 45 18409444791833010645 12119455 92 17560799909834329853 12251169 10 18335982055783021676 13380535 76 18335143077124745579 14325111 11 18410854343658373412 15209294 21 18129957663357643841 15219456 202 18191024508861713367 15775835 57 18412544309999137883 16945 1 18262253157163558389 17846911 113 18412263939161409465 18186145 218 18201441346231618108 20510252 161 18342175531536017401 20528008 55 18342172293082761356 20645464 45 18273498982929003829 20645476 183 17315944283629571511 20645477 56 18410851096858490800 20871998 184 18269560613904307607 21293036 1 10735877253374526345 21501502 16 18123468551224177964 23402539 116 18342730832669155525 23463225 33 18187085035518290238 23559900 14 18342463655838903372 257057 1 17333361806286758319 265663 24 17632573842815157215 2748010 2 17972607576434548477 366044 4 18410011044173287739 43471831 8 18187643548887072267 449060 50 18411697725344306876 53812653 166 18341895186361967601 69090 78 18273210915351833551 7364860 26 18125443003662127455 81228 2 17977367658054637451 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 253.67 7.18 1.83 0.76 2.4 1.17 -0.03 -1.86 -1.88 -0.14 0.02 0.1 -0.08 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 507.319 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 24 25 23 8 17 4 11 7 21 9 2 26 18 19 14 13 15 3 22 5 10 16 12 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.18 10 -0.15 11 0.34 12 0.18 13 0.66 14 0.15 17 0.15 18 0.15 19 0.5 2 -0.18 3 -0.36 4 -0.65 5 -0.57 6 0.08 7 0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 6 6 7 8 9 10 12 rings 13 0 0 0 0 0 0 0 1 1