PC-Compounds ::= { { id { id cid 8417 }, atoms { aid { 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 13, 7, 14, 9, 15, 13, 6, 8, 11, 10, 8, 9, 16, 10, 17, 12, 18, 13, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -20922, 10, -4 }, { 29154, 10, -4 }, { 26697, 10, -4 }, { -43734, 10, -4 }, { -7256, 10, -4 }, { -8288, 10, -4 }, { 16836, 10, -4 }, { 5436, 10, -4 }, { 15609, 10, -4 }, { 2985, 10, -4 }, { -19429, 10, -4 }, { -31359, 10, -4 }, { -32709, 10, -4 }, { 35052, 10, -4 }, { 31927, 10, -4 }, { 6533, 10, -4 }, { 1943, 10, -4 }, { -18668, 10, -4 }, { -40489, 10, -4 }, { 44844, 10, -4 }, { 28853, 10, -4 }, { 36436, 10, -4 }, { 40772, 10, -4 }, { 24545, 10, -4 }, { 34879, 10, -4 } }, y { { 1107, 10, -3 }, { -12036, 10, -4 }, { 14973, 10, -4 }, { 9073, 10, -4 }, { -8585, 10, -4 }, { 4973, 10, -4 }, { -635, 10, -3 }, { -14262, 10, -4 }, { 7237, 10, -4 }, { 1298, 10, -3 }, { -16343, 10, -4 }, { -10493, 10, -4 }, { 3847, 10, -4 }, { -17475, 10, -4 }, { 21392, 10, -4 }, { -24827, 10, -4 }, { 23535, 10, -4 }, { -26906, 10, -4 }, { -16218, 10, -4 }, { -2156, 10, -3 }, { -25556, 10, -4 }, { -9687, 10, -4 }, { 2711, 10, -3 }, { 28284, 10, -4 }, { 13986, 10, -4 } }, z { { 2534, 10, -4 }, { -2783, 10, -4 }, { 3189, 10, -4 }, { 2197, 10, -4 }, { -1863, 10, -4 }, { 1132, 10, -4 }, { -1481, 10, -4 }, { -3174, 10, -4 }, { 1522, 10, -4 }, { 2845, 10, -4 }, { -3516, 10, -4 }, { -2175, 10, -4 }, { 99, 10, -3 }, { 9006, 10, -4 }, { -8423, 10, -4 }, { -5517, 10, -4 }, { 5187, 10, -4 }, { -5845, 10, -4 }, { -3395, 10, -4 }, { 6366, 10, -4 }, { 13018, 10, -4 }, { 16571, 10, -4 }, { -5487, 10, -4 }, { -12646, 10, -4 }, { -15924, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000020E100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 669137, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25404, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 18340764862327736194", "10608611 8 18411697703542286325", "10967382 1 18412826888777012725", "10980938 120 18341897441077424982", "11132069 177 18201151062171618267", "11471102 20 18412540998932721997", "12251169 10 18339919320806431386", "12644460 14 18260556614885174192", "12932764 1 17385995153051132551", "13140716 1 18412542111018203907", "13380535 21 18339369672287325055", "14144814 61 18342739654183756659", "14325111 11 18412826914879236297", "14897335 6 18341328984823033885", "15196674 1 18412545427291878383", "15219456 202 18409735092471616347", "15442244 35 18339360764641288728", "15536298 74 18343864433410018560", "15669948 3 17987513878451983039", "15775835 57 18341337785395724173", "16945 1 18269280053749953263", "18186145 218 18186235130241745031", "19422 9 18410574011201102611", "20645477 70 18411417302291634119", "21267235 1 18412553119040709615", "21501502 16 18340483460534287463", "21501925 9 18340756096563359018", "2255824 54 18259987076520609106", "2334 1 18340768255357096614", "23366157 5 18113335336773294710", "23402539 116 17987221254172500085", "23402655 69 18273206500900790005", "23463225 33 18411134727676383098", "23552423 10 18335699468298920554", "23559900 14 18273217461435997566", "2748010 2 18341333378600951591", "474 4 17750520770103947172", "5104073 3 18412266147059359155", "53812653 166 18058444473055687744", "57096353 35 18198338653245837727", "63268167 104 18342744047914188673", "7364860 26 18343021103833710148", "8809292 202 18335707130663274483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 648, 10, -2 }, { 212, 10, -2 }, { 75, 10, -2 }, { 204, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 65, 10, -2 }, { -3, 10, -1 }, { -154, 10, -2 }, { 9, 10, -2 }, { -32, 10, -2 }, { -2, 10, -2 }, { -86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 612629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.71", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "3 -0.36", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 5 6 11 12 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }