10800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 13 14 14 14 9 20 6 6 7 7 10 11 9 12 14 10 13 12 13 15 16 17 18 19 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 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 2.4634 1.8488 3.2459 -3.6931 -2.8965 2.0802 -2.7283 0.106 1.1944 0.9831 -1.405 -1.1938 -0.3166 0.3113 -2.0296 -0.4847 0.8576 0.858 -0.6413 2.4618 1.4194 -2.5995 -0.9063 0.1907 -1.8549 -1.3674 -0.6115 1.7889 0.9166 -0.4621 -0.0962 1.2826 -0.9686 3.2682 1.9785 -2.043 3.5824 3.5824 3.8097 2.3887 0.0001 0.0002 -0.0003 0.0001 -0.0003 0.0001 0.0001 -0.0001 0 0 0 0.0001 0 0 0.0001 0 0.8956 -0.8954 -0.0003 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17977947109261704693 10967382 1 18410573985262292391 11471102 20 18410006680591828261 12423570 1 10784421773845924260 13380535 76 17332805453376567292 14251717 144 18267015248933668335 14648413 74 18263644142277979769 15442244 35 18340772555273656673 161256 15 18411979135595606836 16945 1 18266459999877675073 17990270 104 18336825415518858459 193761 8 18194682566609420608 20201158 50 18408039598080946955 20588541 1 18261957473802192056 20645477 70 18047460403993163863 20711985 365 18120653526552459365 20871998 184 17913200971163894022 20871998 22 18270407079017563190 21501502 16 18338804386114658120 2334 1 18410855460207510433 23463225 33 18410857637687143404 23526114 1 18338797926225148374 23530152 11 17545604916556856783 23552423 10 18334581239008275485 23559900 14 17046262295831757198 241688 4 18337954467689272352 2748010 2 18411411782963168612 3071541 158 18260546731801676029 63268167 104 18410861001015983401 7364860 26 18268429216560365833 81228 2 18048603624769518128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 248.8 4.29 2.91 0.57 1.97 1.25 0 -2.16 0 -1.07 0 0 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 528.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.13 11 0.13 12 -0.15 13 -0.15 14 0.14 15 0.15 16 0.15 2 -0.52 20 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 6