PC-Compounds ::= { { id { id cid 7768 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7 }, aid2 { 8, 6, 8, 19, 4, 5, 9, 10, 6, 11, 12, 7, 13, 14, 15, 16, 8, 17, 18 }, order { double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -24802, 10, -4 }, { -6294, 10, -4 }, { 18824, 10, -4 }, { 17734, 10, -4 }, { 614, 10, -3 }, { 718, 10, -3 }, { -5645, 10, -4 }, { -13137, 10, -4 }, { 26992, 10, -4 }, { 2172, 10, -3 }, { 1578, 10, -3 }, { 27484, 10, -4 }, { 3472, 10, -4 }, { 8427, 10, -4 }, { 8828, 10, -4 }, { 7695, 10, -4 }, { -12749, 10, -4 }, { -258, 10, -3 }, { -11316, 10, -4 } }, y { { 735, 10, -4 }, { -12348, 10, -4 }, { 7424, 10, -4 }, { -7337, 10, -4 }, { 15558, 10, -4 }, { -14877, 10, -4 }, { 11295, 10, -4 }, { -449, 10, -4 }, { 11869, 10, -4 }, { 8306, 10, -4 }, { -829, 10, -3 }, { -11992, 10, -4 }, { 15081, 10, -4 }, { 26053, 10, -4 }, { -25655, 10, -4 }, { -12441, 10, -4 }, { 19633, 10, -4 }, { 9003, 10, -4 }, { -20233, 10, -4 } }, z { { -355, 10, -3 }, { -599, 10, -4 }, { -37, 10, -4 }, { -3815, 10, -4 }, { -2547, 10, -4 }, { 4172, 10, -4 }, { 6135, 10, -4 }, { 24, 10, -3 }, { -5858, 10, -4 }, { 10509, 10, -4 }, { -14565, 10, -4 }, { -1923, 10, -4 }, { -13175, 10, -4 }, { -319, 10, -4 }, { 3122, 10, -4 }, { 14836, 10, -4 }, { 676, 10, -3 }, { 16396, 10, -4 }, { -4568, 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 "00001E5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 79831, 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 { 15223, 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 { "18185500 45 18339080367627503266", "20096714 4 18409450323012415918", "21040471 1 18193556894219494832", "23235685 24 18338796839788514760", "23552423 10 18335989657574169430", "241688 4 18122350068904930912", "29004967 10 18187372020953963465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15379, 10, -2 }, { 25, 10, -1 }, { 168, 10, -2 }, { 71, 10, -2 }, { 61, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { -4, 10, -2 }, { 35, 10, -2 }, { -39, 10, -2 }, { -1, 10, -1 }, { -1, 10, -2 }, { 3, 10, -2 }, { -9, 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 { 296615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.57", "19 0.37", "2 -0.73", "6 0.3", "7 0.06", "8 0.57" } }, { 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 { 12, 10, -1 } }, { 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 { "3", "1 1 acceptor", "1 2 donor", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 8, 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 2 } } }