PC-Compounds ::= { { id { id cid 55267502 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 11 }, aid2 { 9, 12, 21, 12, 5, 7, 8, 12, 13, 14, 9, 10, 11, 9, 15, 10, 16, 17, 18, 19, 20 }, order { single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 26531, 10, -4 }, { -41485, 10, -4 }, { -24753, 10, -4 }, { -4918, 10, -4 }, { -19286, 10, -4 }, { 2196, 10, -3 }, { 3263, 10, -4 }, { 34, 10, -3 }, { 16701, 10, -4 }, { 13779, 10, -4 }, { 36302, 10, -4 }, { -28433, 10, -4 }, { -20545, 10, -4 }, { -22645, 10, -4 }, { -874, 10, -4 }, { -5932, 10, -4 }, { 17699, 10, -4 }, { 38617, 10, -4 }, { 42872, 10, -4 }, { 387, 10, -2 }, { -47401, 10, -4 } }, y { { -21992, 10, -4 }, { -2246, 10, -4 }, { -1969, 10, -4 }, { 1938, 10, -4 }, { 389, 10, -4 }, { 4846, 10, -4 }, { -9309, 10, -4 }, { 14639, 10, -4 }, { -7855, 10, -4 }, { 16093, 10, -4 }, { 6834, 10, -4 }, { -1369, 10, -4 }, { -8305, 10, -4 }, { 9197, 10, -4 }, { -19201, 10, -4 }, { 2348, 10, -3 }, { 26067, 10, -4 }, { 1645, 10, -4 }, { 3142, 10, -4 }, { 17418, 10, -4 }, { -3391, 10, -4 } }, z { { 225, 10, -4 }, { -924, 10, -4 }, { 14419, 10, -4 }, { -5508, 10, -4 }, { -9192, 10, -4 }, { 1382, 10, -4 }, { -4429, 10, -4 }, { -3141, 10, -4 }, { -986, 10, -4 }, { 305, 10, -4 }, { 5081, 10, -4 }, { 2769, 10, -4 }, { -15757, 10, -4 }, { -148, 10, -2 }, { -6265, 10, -4 }, { -393, 10, -3 }, { 2115, 10, -4 }, { 14441, 10, -4 }, { -2864, 10, -4 }, { 6588, 10, -4 }, { 6818, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034B50AE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 238214, 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 { 20356, 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 { "10219947 1 18411136961048899012", "10980938 120 18343022194259602694", "11471102 22 18408610270274491513", "12032990 46 18337390435899821438", "12251169 10 18341332279363565295", "12346645 6 18273495671757281494", "12932764 1 17774711021993782804", "14251717 144 18410569604522562967", "14252887 29 18260834799447288195", "15219456 202 18262228924377929701", "15501101 241 18408041805656993212", "15775835 57 17561085825696467689", "161256 15 18340770330385353094", "16945 1 18411130368495697852", "17844478 74 18186518787098726468", "20201158 50 18186238437466594915", "20279233 1 17967250905722938891", "20281407 28 17894919511719925635", "20645477 70 18339630145164544407", "20711985 344 17460871778769879845", "20871998 22 18055919797048404662", "23557571 272 16877936105938723852", "2748010 2 18195231227491257788", "29004967 10 18333450945423930396", "568465 68 18263373644931638576", "581208 293 18410008866382061174", "63268167 104 18343858922428972609", "77492 1 17560796645637975335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23709, 10, -2 }, { 571, 10, -2 }, { 167, 10, -2 }, { 89, 10, -2 }, { 307, 10, -2 }, { 34, 10, -2 }, { 13, 10, -2 }, { 86, 10, -2 }, { 114, 10, -2 }, { -165, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { 2, 10, -2 }, { 21, 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 { 482097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 2, 8, 4, 5, 7, 3, 6, 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 { "16", "1 -0.18", "10 -0.15", "11 0.14", "12 0.66", "15 0.15", "16 0.15", "17 0.15", "2 -0.65", "21 0.5", "3 -0.57", "4 -0.14", "5 0.2", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.18" } }, { 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 { 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 { "4", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 } } }