PC-Compounds ::= { { id { id cid 5353562 }, 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 }, element { o, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 13 }, aid2 { 12, 3, 10, 11, 4, 14, 8, 8, 13, 9, 13, 12, 22, 23, 9, 12, 15, 16, 17, 18, 19, 20, 21 }, order { double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 8, rtop 9, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { 5118, 10, -4 }, { -26608, 10, -4 }, { -12745, 10, -4 }, { -5076, 10, -4 }, { 17603, 10, -4 }, { 26267, 10, -4 }, { 4547, 10, -4 }, { 7538, 10, -4 }, { 13401, 10, -4 }, { -34114, 10, -4 }, { -31472, 10, -4 }, { 7284, 10, -4 }, { 28258, 10, -4 }, { -11728, 10, -4 }, { -30421, 10, -4 }, { -44698, 10, -4 }, { -33407, 10, -4 }, { -302, 10, -2 }, { -42154, 10, -4 }, { -26526, 10, -4 }, { 3844, 10, -3 }, { 303, 10, -4 }, { 6616, 10, -4 } }, y { { 22675, 10, -4 }, { -4694, 10, -4 }, { -1732, 10, -4 }, { -12815, 10, -4 }, { -19422, 10, -4 }, { 1723, 10, -4 }, { 21087, 10, -4 }, { -10191, 10, -4 }, { 3294, 10, -4 }, { 7816, 10, -4 }, { -12389, 10, -4 }, { 16648, 10, -4 }, { -12002, 10, -4 }, { 2875, 10, -4 }, { 13608, 10, -4 }, { 5738, 10, -4 }, { 14103, 10, -4 }, { -7109, 10, -4 }, { -14556, 10, -4 }, { -22144, 10, -4 }, { -16168, 10, -4 }, { 30169, 10, -4 }, { 15522, 10, -4 } }, z { { 9872, 10, -4 }, { 3313, 10, -4 }, { 1006, 10, -4 }, { 139, 10, -3 }, { 1068, 10, -4 }, { -359, 10, -4 }, { -13332, 10, -4 }, { 865, 10, -4 }, { -6, 10, -3 }, { 4631, 10, -4 }, { -8129, 10, -4 }, { -604, 10, -4 }, { 339, 10, -4 }, { -8052, 10, -4 }, { 13175, 10, -4 }, { 656, 10, -3 }, { -4329, 10, -4 }, { -17664, 10, -4 }, { -6924, 10, -4 }, { -8887, 10, -4 }, { 259, 10, -4 }, { -14903, 10, -4 }, { -21565, 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 "0051B05A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 381569, 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 { 3086, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 18260827060043068194", "15775835 57 18199760300506454425", "16945 1 18187087277665330998", "19973954 147 18263930010969317339", "20559304 39 18270685380266389731", "21130352 189 18187359947853524941", "23402539 116 18339917126547881918", "23552423 10 18265895933475330447", "2748010 2 18265044730796531838", "63268167 104 18410858758895186425", "7364860 26 18128816528457568081", "7832392 63 18343584010626591993", "81228 2 17976270036343989922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23178, 10, -2 }, { 475, 10, -2 }, { 224, 10, -2 }, { 84, 10, -2 }, { 351, 10, -2 }, { 88, 10, -2 }, { 14, 10, -2 }, { -155, 10, -2 }, { -5, 10, -2 }, { -63, 10, -2 }, { 12, 10, -2 }, { 18, 10, -2 }, { 33, 10, -2 }, { -41, 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 { 473778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1374, 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, 13, 11, 4, 7, 10, 9, 12, 6, 5, 8, 3, 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 -0.57", "10 0.27", "11 0.27", "12 0.63", "13 0.6", "14 0.36", "2 -0.54", "21 0.06", "22 0.37", "23 0.37", "3 -0.31", "4 -0.5", "5 -0.66", "6 -0.66", "7 -0.8", "8 0.66", "9 0.45" } }, { 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 { "6", "1 1 acceptor", "1 6 acceptor", "1 7 donor", "3 4 5 8 cation", "3 5 6 13 cation", "5 5 6 8 9 13 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }