PC-Compounds ::= { { id { id cid 1050 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12 }, aid2 { 7, 20, 9, 21, 12, 8, 10, 6, 9, 10, 7, 12, 8, 11, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, double, double, single, single, single, double, double, single, 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 }, conformers { { x { { 17192, 10, -4 }, { -30788, 10, -4 }, { -6228, 10, -4 }, { 11182, 10, -4 }, { -9917, 10, -4 }, { -3346, 10, -4 }, { 10479, 10, -4 }, { 17219, 10, -4 }, { -24704, 10, -4 }, { -2264, 10, -4 }, { 32073, 10, -4 }, { -10898, 10, -4 }, { -27421, 10, -4 }, { -29022, 10, -4 }, { -6798, 10, -4 }, { 36932, 10, -4 }, { 35777, 10, -4 }, { 35092, 10, -4 }, { -21281, 10, -4 }, { 26732, 10, -4 }, { -25726, 10, -4 } }, y { { 17115, 10, -4 }, { -9346, 10, -4 }, { 28601, 10, -4 }, { -18555, 10, -4 }, { -6784, 10, -4 }, { 5297, 10, -4 }, { 5466, 10, -4 }, { -6622, 10, -4 }, { -7598, 10, -4 }, { -18325, 10, -4 }, { -701, 10, -3 }, { 1776, 10, -3 }, { -16202, 10, -4 }, { 1151, 10, -4 }, { -28068, 10, -4 }, { -1193, 10, -4 }, { -17292, 10, -4 }, { -3185, 10, -4 }, { 17243, 10, -4 }, { 15603, 10, -4 }, { -16004, 10, -4 } }, z { { -3029, 10, -4 }, { -8606, 10, -4 }, { 3345, 10, -4 }, { 1619, 10, -4 }, { 2503, 10, -4 }, { 448, 10, -4 }, { -1021, 10, -4 }, { -363, 10, -4 }, { 4136, 10, -4 }, { 3003, 10, -4 }, { -1864, 10, -4 }, { -173, 10, -4 }, { 10363, 10, -4 }, { 9085, 10, -4 }, { 4555, 10, -4 }, { 6036, 10, -4 }, { -1092, 10, -4 }, { -11667, 10, -4 }, { -3823, 10, -4 }, { -3863, 10, -4 }, { -13565, 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 "0000041A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 348907, 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 { 30446, 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 { "11206711 2 18335708195598431574", "12423570 1 10279450370069436016", "16945 1 18409174302739331170", "17775402 16 18336263565003296405", "193761 8 17905609899904718554", "21040471 1 17904486555592821458", "21501502 16 18048598123248980946", "2334 1 17977108186343129226", "23552423 10 18334018271874984943", "23559900 14 17622734112113204406", "241688 4 18411704283162931513", "2748010 2 18049733106921886322", "5084963 1 18202285788252026562", "63268167 104 18267587003728113523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22437, 10, -2 }, { 361, 10, -2 }, { 244, 10, -2 }, { 68, 10, -2 }, { 5, 10, -1 }, { 14, 10, -1 }, { -3, 10, -2 }, { -12, 10, -1 }, { -55, 10, -2 }, { -47, 10, -2 }, { 19, 10, -2 }, { -19, 10, -2 }, { -7, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 470401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1259, 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 { 2, 4, 1, 3 } } } } }, 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 -0.53", "10 0.16", "11 0.14", "12 0.42", "15 0.15", "19 0.06", "2 -0.68", "20 0.45", "21 0.4", "3 -0.57", "4 -0.62", "5 -0.14", "6 0.09", "7 0.08", "8 0.17", "9 0.42" } }, { 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 { 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 { "6", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 4 5 6 7 8 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 4 } } }