PC-Compounds ::= { { id { id cid 1676 }, 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, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 13, 13, 13, 14 }, aid2 { 11, 12, 7, 8, 11, 11, 12, 19, 10, 14, 20, 8, 14, 9, 15, 16, 10, 13, 17, 18, 12, 21, 22, 23, 24 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 22, 23, 24 }, conformers { { x { { 11109, 10, -4 }, { -3236, 10, -3 }, { 7257, 10, -4 }, { -10437, 10, -4 }, { -21825, 10, -4 }, { -312, 10, -4 }, { 21141, 10, -4 }, { -2376, 10, -4 }, { 29154, 10, -4 }, { -1554, 10, -3 }, { 3332, 10, -4 }, { -20635, 10, -4 }, { 43737, 10, -4 }, { -12245, 10, -4 }, { 25686, 10, -4 }, { 21492, 10, -4 }, { 28697, 10, -4 }, { 24636, 10, -4 }, { -13263, 10, -4 }, { -31662, 10, -4 }, { 48679, 10, -4 }, { 49103, 10, -4 }, { 44564, 10, -4 }, { -14629, 10, -4 } }, y { { -25832, 10, -4 }, { -11805, 10, -4 }, { -2759, 10, -4 }, { -18499, 10, -4 }, { 16366, 10, -4 }, { 20704, 10, -4 }, { 746, 10, -4 }, { 7208, 10, -4 }, { 2733, 10, -4 }, { 4271, 10, -4 }, { -16297, 10, -4 }, { -8973, 10, -4 }, { 6186, 10, -4 }, { 2595, 10, -3 }, { -7332, 10, -4 }, { 9746, 10, -4 }, { -6365, 10, -4 }, { 10726, 10, -4 }, { -28219, 10, -4 }, { 17997, 10, -4 }, { -1801, 10, -4 }, { 7534, 10, -4 }, { 15464, 10, -4 }, { 3649, 10, -3 } }, z { { 2934, 10, -4 }, { -4264, 10, -4 }, { 3241, 10, -4 }, { -605, 10, -4 }, { -1156, 10, -4 }, { 2891, 10, -4 }, { 5873, 10, -4 }, { 1944, 10, -4 }, { -6936, 10, -4 }, { -545, 10, -4 }, { 1956, 10, -4 }, { -2029, 10, -4 }, { -4276, 10, -4 }, { 974, 10, -4 }, { 11738, 10, -4 }, { 12128, 10, -4 }, { -13044, 10, -4 }, { -12934, 10, -4 }, { -1532, 10, -4 }, { -2854, 10, -4 }, { 1345, 10, -4 }, { -13718, 10, -4 }, { 1473, 10, -4 }, { 995, 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 "0000068C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 16603, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40711, 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 18410282627729455277", "12423570 1 11993537659843611960", "13380535 21 18198066880420932657", "13380536 55 18192426372906619390", "14614273 12 18187921738081549452", "14911166 2 18338227297266061751", "16945 1 18339349855545734651", "193761 8 18122904231244682987", "20510252 161 18342741836201534928", "20511035 2 17695604287106365602", "20671657 1 17905052447910024878", "21501502 16 18267017254530440659", "22802520 49 18058745584780871414", "2334 1 17617652598010939907", "23402539 116 18341043116622144590", "23552423 10 18118681019882998739", "23557571 272 18130239241429432500", "23559900 14 18272933787910381972", "2748010 2 18267861684066672279", "353137 74 18408322181174764934", "43471831 8 18335135367531965826", "53812653 8 18408038520212778874", "57177213 63 18334858277584768002", "7364860 26 17980761537301850782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25645, 10, -2 }, { 487, 10, -2 }, { 258, 10, -2 }, { 7, 10, -1 }, { 466, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { 45, 10, -2 }, { -117, 10, -2 }, { -118, 10, -2 }, { 19, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -31, 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 { 545743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1428, 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, 2, 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 { "15", "1 -0.57", "10 -0.24", "11 0.69", "12 0.71", "14 0.04", "19 0.37", "2 -0.57", "20 0.27", "24 0.15", "3 -0.42", "4 -0.49", "5 0.03", "6 -0.57", "7 0.3", "8 0.29" } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 5 6 14 cation", "5 5 6 8 10 14 rings", "6 3 4 8 10 11 12 rings" } } }, count { heavy-atom 14, 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 8 } } }