PC-Compounds ::= { { id { id cid 439167 }, 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 { p, o, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 6, 7, 8, 9, 11, 13, 10, 21, 12, 22, 13, 23, 14, 24, 25, 11, 12, 15, 14, 16, 13, 17, 18, 19, 20 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 11, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 5, bottom 12, below 18, parity any, 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 }, conformers { { x { { 32263, 10, -4 }, { -9797, 10, -4 }, { -19453, 10, -4 }, { -34172, 10, -4 }, { -23779, 10, -4 }, { 16728, 10, -4 }, { 32057, 10, -4 }, { 3491, 10, -3 }, { 41802, 10, -4 }, { -17835, 10, -4 }, { -665, 10, -3 }, { -29728, 10, -4 }, { -23422, 10, -4 }, { 7078, 10, -4 }, { -16021, 10, -4 }, { -6399, 10, -4 }, { -38133, 10, -4 }, { -28462, 10, -4 }, { 7378, 10, -4 }, { 9463, 10, -4 }, { -11166, 10, -4 }, { -27399, 10, -4 }, { -22933, 10, -4 }, { 40569, 10, -4 }, { 44025, 10, -4 } }, y { { -826, 10, -4 }, { -10199, 10, -4 }, { 22401, 10, -4 }, { 6528, 10, -4 }, { -20754, 10, -4 }, { -609, 10, -4 }, { -8872, 10, -4 }, { 14471, 10, -4 }, { -613, 10, -3 }, { 8394, 10, -4 }, { 3496, 10, -4 }, { 692, 10, -4 }, { -12856, 10, -4 }, { 4266, 10, -4 }, { 5536, 10, -4 }, { 8996, 10, -4 }, { 418, 10, -4 }, { -18217, 10, -4 }, { -1977, 10, -4 }, { 14593, 10, -4 }, { 26482, 10, -4 }, { 5167, 10, -4 }, { -3004, 10, -3 }, { -10896, 10, -4 }, { 17208, 10, -4 } }, z { { -1205, 10, -4 }, { -6086, 10, -4 }, { 5356, 10, -4 }, { -11537, 10, -4 }, { 9625, 10, -4 }, { -574, 10, -3 }, { 12821, 10, -4 }, { 332, 10, -3 }, { -11506, 10, -4 }, { 6046, 10, -4 }, { -3004, 10, -4 }, { 67, 10, -3 }, { -2202, 10, -4 }, { 3441, 10, -4 }, { 16482, 10, -4 }, { -12495, 10, -4 }, { 7658, 10, -4 }, { -10311, 10, -4 }, { 1243, 10, -3 }, { 6152, 10, -4 }, { 8385, 10, -4 }, { -18368, 10, -4 }, { 6877, 10, -4 }, { 17255, 10, -4 }, { 5694, 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 "0006B37F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -24147, 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 { 60987, 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 { "10751810 167 18337684048427542046", "12932764 1 17968096400242352324", "13024252 1 13334737929847792413", "13296908 3 18342461477873882502", "14144814 61 18411138009158004384", "14325111 11 18343585148676887244", "16945 1 18341334414030766257", "18186145 218 18334859420146068104", "187816 3 18412536597055480421", "190213 19 18411700997908504180", "19107657 162 18341056297629271566", "200 152 15482662464514286869", "20279233 1 17489581269091237678", "20281407 28 17846217799466298078", "20528008 55 18271799142242323445", "20645477 70 17918276433266217926", "20871998 184 18130794502990272559", "21061003 4 16988570125170978232", "22169311 21 18260539043915340554", "23402539 116 18343012277802745181", "23559900 14 18343017783797681508", "3248919 1 18273211984893414668", "3312278 4 18334295400439971595", "74978 22 18333449846038883716", "93112 12 18412547604650452004" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24501, 10, -2 }, { 704, 10, -2 }, { 163, 10, -2 }, { 1, 10, 0 }, { 587, 10, -2 }, { 14, 10, -2 }, { 2, 10, -2 }, { -4, 10, -1 }, { -69, 10, -2 }, { -104, 10, -2 }, { 4, 10, -1 }, { 18, 10, -2 }, { -17, 10, -2 }, { 25, 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 { 476771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1491, 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 { 2, 20, 13, 25, 14, 21, 15, 11, 5, 19, 22, 17, 8, 6, 27, 1, 9, 23, 18, 28, 3, 16, 7, 26, 10, 4, 24, 12 } } } } }, 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 1.51", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "2 -0.56", "21 0.4", "22 0.4", "23 0.4", "24 0.5", "25 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }