PC-Compounds ::= { { id { id cid 68004492 }, 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, 26, 27, 28, 29, 30 }, element { n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16 }, aid2 { 2, 7, 9, 3, 5, 4, 6, 8, 10, 11, 13, 12, 15, 8, 17, 18, 14, 19, 16, 20, 14, 21, 16, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, 26, 27, 28, 29, 30 }, conformers { { x { { 1387, 10, -3 }, { 7278, 10, -4 }, { -7147, 10, -4 }, { -14086, 10, -4 }, { 15358, 10, -4 }, { -15049, 10, -4 }, { 691, 10, -3 }, { -6899, 10, -4 }, { 27444, 10, -4 }, { -28142, 10, -4 }, { 29222, 10, -4 }, { -2902, 10, -3 }, { 11886, 10, -4 }, { 35327, 10, -4 }, { -1138, 10, -3 }, { -35573, 10, -4 }, { 12635, 10, -4 }, { -11927, 10, -4 }, { 32018, 10, -4 }, { -33448, 10, -4 }, { 3579, 10, -3 }, { -35364, 10, -4 }, { 9856, 10, -4 }, { 7476, 10, -4 }, { 20996, 10, -4 }, { 46146, 10, -4 }, { -9309, 10, -4 }, { -6909, 10, -4 }, { -20376, 10, -4 }, { -46423, 10, -4 } }, y { { -12082, 10, -4 }, { 97, 10, -4 }, { 14, 10, -3 }, { -12155, 10, -4 }, { 11818, 10, -4 }, { 11902, 10, -4 }, { -23682, 10, -4 }, { -24024, 10, -4 }, { -12612, 10, -4 }, { -12495, 10, -4 }, { 11112, 10, -4 }, { 1148, 10, -3 }, { 26219, 10, -4 }, { -1242, 10, -4 }, { 26261, 10, -4 }, { -736, 10, -4 }, { -32915, 10, -4 }, { -33664, 10, -4 }, { -22465, 10, -4 }, { -22, 10, -1 }, { 19775, 10, -4 }, { 20316, 10, -4 }, { 31363, 10, -4 }, { 28245, 10, -4 }, { 32109, 10, -4 }, { -2072, 10, -4 }, { 31337, 10, -4 }, { 28178, 10, -4 }, { 32304, 10, -4 }, { -1144, 10, -4 } }, z { { -57, 10, -4 }, { -27, 10, -4 }, { 32, 10, -4 }, { 61, 10, -4 }, { -59, 10, -4 }, { 62, 10, -4 }, { -24, 10, -4 }, { 35, 10, -4 }, { -121, 10, -4 }, { 114, 10, -4 }, { -122, 10, -4 }, { 113, 10, -4 }, { 1212, 10, -4 }, { -154, 10, -4 }, { -1204, 10, -4 }, { 14, 10, -3 }, { -47, 10, -4 }, { 57, 10, -4 }, { -145, 10, -4 }, { 137, 10, -4 }, { -165, 10, -4 }, { 161, 10, -4 }, { -8162, 10, -4 }, { 10959, 10, -4 }, { 3465, 10, -4 }, { -208, 10, -4 }, { 8195, 10, -4 }, { -10943, 10, -4 }, { -35, 10, -2 }, { 187, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040DAA8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1245726, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15277, 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 { "10608611 8 18410852170183511881", "10967382 1 18410856581125195043", "11132069 177 18412538808188093256", "11471102 20 18410569574663123989", "13140716 1 18266458895870406027", "13221675 6 18410575088963483362", "13380535 76 18410854360627505767", "13897977 150 18410853287265074173", "14144814 61 18410575084705277106", "14614273 12 18116428150865011205", "14790565 3 18338819856323835232", "15196674 1 18410856563934763365", "15309172 13 18411709768036615443", "15442244 35 18193837037920075546", "15536298 74 18343865524152409166", "15775835 57 18410863156709582213", "16945 1 18410853269700200035", "193761 8 17689998938172861602", "19591789 44 18338521957681815403", "20510252 161 18343865502445860816", "20588541 1 18410859858179973644", "20905425 154 18052821347263348390", "21267235 1 18410583885051438695", "21501502 16 18410856568235005411", "22721475 48 18410578387498379680", "2334 1 18050286173923093669", "23402539 116 18342444959139570542", "23463225 33 18335700520618460746", "23559900 14 18343026619094315228", "238 59 16021099630728412573", "2748010 2 18122344845987263439", "2897 32 18337674109435537924", "335352 9 18194402195248972655", "5104073 3 18410575088958053714", "528886 8 18411132541385081282", "53812653 166 18341890792557656824", "7364860 26 18197781003055764534", "8809292 202 18333455356307968330", "9709674 26 18340772645051530870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32429, 10, -2 }, { 507, 10, -2 }, { 291, 10, -2 }, { 61, 10, -2 }, { 12, 10, -2 }, { 41, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 73147, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 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 { "22", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 0.14", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.36", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "30 0.15", "5 -0.14", "6 -0.14", "7 0.21", "8 -0.15", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 0, 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 { "3", "6 1 2 3 4 7 8 rings", "6 1 2 5 9 11 14 rings", "6 3 4 6 10 12 16 rings" } } }, count { heavy-atom 16, 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 } } }