PC-Compounds ::= { { id { id cid 8567 }, 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 { o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 7, 22, 8, 23, 9, 25, 10, 26, 12, 30, 11, 13, 24, 8, 9, 14, 10, 15, 11, 16, 12, 17, 18, 19, 20, 21, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 11, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 12, below 17, parity clockwise, type tetrahedral } }, 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 { { -3018, 10, -4 }, { -9145, 10, -4 }, { 23933, 10, -4 }, { -24238, 10, -4 }, { -30957, 10, -4 }, { 34288, 10, -4 }, { 918, 10, -4 }, { -9314, 10, -4 }, { 15394, 10, -4 }, { -23761, 10, -4 }, { 20536, 10, -4 }, { -33986, 10, -4 }, { 39351, 10, -4 }, { 744, 10, -4 }, { -6501, 10, -4 }, { 1597, 10, -3 }, { -26918, 10, -4 }, { 1428, 10, -3 }, { 2013, 10, -3 }, { -34197, 10, -4 }, { -44025, 10, -4 }, { 3563, 10, -4 }, { -11332, 10, -4 }, { 40205, 10, -4 }, { 23566, 10, -4 }, { -20134, 10, -4 }, { 33381, 10, -4 }, { 39497, 10, -4 }, { 49608, 10, -4 }, { -30677, 10, -4 } }, y { { 23198, 10, -4 }, { -423, 10, -4 }, { 17714, 10, -4 }, { 2478, 10, -4 }, { -20373, 10, -4 }, { -8347, 10, -4 }, { 10188, 10, -4 }, { -167, 10, -4 }, { 7493, 10, -4 }, { 2704, 10, -4 }, { -6129, 10, -4 }, { -7318, 10, -4 }, { -21018, 10, -4 }, { 10375, 10, -4 }, { -1012, 10, -3 }, { 8147, 10, -4 }, { 1265, 10, -3 }, { -14192, 10, -4 }, { -6437, 10, -4 }, { -7453, 10, -4 }, { -4821, 10, -4 }, { 29512, 10, -4 }, { 8523, 10, -4 }, { -753, 10, -4 }, { 17353, 10, -4 }, { 10673, 10, -4 }, { -29431, 10, -4 }, { -21229, 10, -4 }, { -225, 10, -2 }, { -20033, 10, -4 } }, z { { -1965, 10, -4 }, { -17145, 10, -4 }, { 2782, 10, -4 }, { 16007, 10, -4 }, { 1037, 10, -4 }, { -1839, 10, -4 }, { 2367, 10, -4 }, { -2883, 10, -4 }, { -2307, 10, -4 }, { 1756, 10, -4 }, { 2587, 10, -4 }, { -3608, 10, -4 }, { 321, 10, -3 }, { 13326, 10, -4 }, { 688, 10, -4 }, { -13234, 10, -4 }, { -1622, 10, -4 }, { -1354, 10, -4 }, { 13548, 10, -4 }, { -14542, 10, -4 }, { -13, 10, -4 }, { 1412, 10, -4 }, { -20272, 10, -4 }, { 1521, 10, -4 }, { 12493, 10, -4 }, { 19239, 10, -4 }, { -458, 10, -4 }, { 14156, 10, -4 }, { -308, 10, -4 }, { 10751, 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 "0000217700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 260917, 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 { 60923, 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 { "11769659 78 18342453802751669279", "12006461 19 18412545392605527706", "12897270 3 15357698586850065988", "18186145 218 13551479176051814078", "19422 9 18343026600822175866", "20281407 28 18409730625742480290", "20281475 54 18410297973847998602", "20645477 70 18336537304844361127", "20711983 138 18041284278963714369", "20711985 344 17314498249655845821", "20871998 22 18410569587458556384", "20871999 31 14562824282522620491", "22485316 2 18335699425428310426", "23500284 214 10663809802196977550", "3248919 1 17418383479987028669", "528716 315 14273747243477900491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 63, 10, -1 }, { 203, 10, -2 }, { 97, 10, -2 }, { 246, 10, -2 }, { 7, 10, -2 }, { -4, 10, -2 }, { -448, 10, -2 }, { 63, 10, -2 }, { 81, 10, -2 }, { 11, 10, -2 }, { -56, 10, -2 }, { 1, 10, -2 }, { -19, 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 { 43488, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1459, 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 "2012.02.08" }, value ivec { 3, 36, 1, 20, 41, 26, 12, 45, 34, 6, 9, 40, 30, 16, 15, 37, 38, 22, 29, 32, 39, 10, 46, 33, 14, 43, 4, 27, 5, 25, 21, 13, 42, 47, 24, 7, 48, 8, 19, 28, 2, 44, 11, 23, 35, 31, 17, 18 } } } } }, 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 -0.68", "10 0.28", "11 0.27", "12 0.28", "13 0.27", "2 -0.68", "22 0.4", "23 0.4", "24 0.36", "25 0.4", "26 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.9", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 6, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor" } } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }