PC-Compounds ::= { { id { id cid 16928 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12 }, aid2 { 9, 12, 8, 20, 10, 24, 5, 6, 7, 8, 13, 14, 9, 15, 11, 16, 17, 18, 10, 11, 19, 21, 22, 23 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 22, 23, 24 }, conformers { { x { { -20262, 10, -4 }, { 28454, 10, -4 }, { -29282, 10, -4 }, { 10962, 10, -4 }, { 25425, 10, -4 }, { 1962, 10, -4 }, { 6434, 10, -4 }, { 33456, 10, -4 }, { -11567, 10, -4 }, { -16093, 10, -4 }, { -7092, 10, -4 }, { -22395, 10, -4 }, { 26401, 10, -4 }, { 29784, 10, -4 }, { 5416, 10, -4 }, { 13351, 10, -4 }, { 44034, 10, -4 }, { 32662, 10, -4 }, { -10483, 10, -4 }, { 29479, 10, -4 }, { -13045, 10, -4 }, { -2649, 10, -3 }, { -29605, 10, -4 }, { -30561, 10, -4 } }, y { { 13827, 10, -4 }, { 15131, 10, -4 }, { -10265, 10, -4 }, { -5102, 10, -4 }, { -3289, 10, -4 }, { 5297, 10, -4 }, { -17194, 10, -4 }, { 2294, 10, -4 }, { 3604, 10, -4 }, { -8489, 10, -4 }, { -18887, 10, -4 }, { 23074, 10, -4 }, { 345, 10, -3 }, { -12852, 10, -4 }, { 14744, 10, -4 }, { -25364, 10, -4 }, { 327, 10, -3 }, { -4189, 10, -4 }, { -28358, 10, -4 }, { 20898, 10, -4 }, { 28131, 10, -4 }, { 17972, 10, -4 }, { 30573, 10, -4 }, { -19223, 10, -4 } }, z { { -5988, 10, -4 }, { 787, 10, -3 }, { 4526, 10, -4 }, { -4282, 10, -4 }, { -7432, 10, -4 }, { -6612, 10, -4 }, { 997, 10, -4 }, { 4357, 10, -4 }, { -3662, 10, -4 }, { 1617, 10, -4 }, { 3947, 10, -4 }, { 4661, 10, -4 }, { -16043, 10, -4 }, { -10581, 10, -4 }, { -10743, 10, -4 }, { 2875, 10, -4 }, { 1727, 10, -4 }, { 13142, 10, -4 }, { 8059, 10, -4 }, { 107, 10, -4 }, { 7274, 10, -4 }, { 13437, 10, -4 }, { 1293, 10, -4 }, { 8091, 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 "0000422000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 368244, 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 { 25371, 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 { "10857977 72 18188773962740849334", "12932764 1 18131637798391497950", "13380535 21 18120390769043478111", "13380535 76 18263639567916302335", "13764800 53 18338806619444917841", "13839132 238 18341334405340657044", "15219456 202 18272655610783044982", "15775835 57 18187929417868053400", "16945 1 18335711592801842679", "19973954 147 18413390955807306220", "20510252 161 18411984692982516872", "20645464 45 18342738520433826758", "20653085 51 17631737045372578261", "21028194 46 18341897389754088814", "21040471 1 18189343380872879142", "21501502 16 18263925440739297738", "21524375 3 18193835942571182549", "23211744 41 18272937124050568414", "23402539 116 18339911727409877279", "23419403 2 16678618046398912895", "2748010 2 18189907413342850807", "369184 2 18341609364857488086", "5084963 1 18339377317535028782", "53812653 166 18338801096100910216", "6333449 129 18409728439366775861", "7364860 26 18051691036272449558", "81228 2 18261685868882003643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 451, 10, -2 }, { 212, 10, -2 }, { 84, 10, -2 }, { 192, 10, -2 }, { 31, 10, -2 }, { -2, 10, -2 }, { 169, 10, -2 }, { 74, 10, -2 }, { -115, 10, -2 }, { 46, 10, -2 }, { 19, 10, -2 }, { 11, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 469098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1333, 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 { 1, 11, 10, 3, 5, 8, 7, 9, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.08", "11 -0.15", "12 0.28", "15 0.15", "16 0.15", "19 0.15", "2 -0.68", "20 0.4", "24 0.45", "3 -0.53", "4 -0.14", "5 0.14", "6 -0.15", "7 -0.15", "8 0.28", "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 { 3, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "6 4 6 7 9 10 11 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 3 } } }