PC-Compounds ::= { { id { id cid 71113 }, 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, 25, 26, 27 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, 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, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 8, 26, 27, 4, 5, 8, 11, 6, 12, 13, 7, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 23, 24, 25 }, order { double, single, single, single, single, single, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 2225, 10, -4 }, { -2745, 10, -4 }, { 217, 10, -4 }, { 10121, 10, -4 }, { -14093, 10, -4 }, { 24599, 10, -4 }, { -20481, 10, -4 }, { 117, 10, -4 }, { 34287, 10, -4 }, { -34248, 10, -4 }, { 3528, 10, -4 }, { 7611, 10, -4 }, { 9367, 10, -4 }, { -20515, 10, -4 }, { -13876, 10, -4 }, { 25757, 10, -4 }, { 27289, 10, -4 }, { -14245, 10, -4 }, { -2147, 10, -3 }, { 32076, 10, -4 }, { 44558, 10, -4 }, { 33742, 10, -4 }, { -40988, 10, -4 }, { -38668, 10, -4 }, { -33629, 10, -4 }, { -4586, 10, -4 }, { -3151, 10, -4 } }, y { { 14146, 10, -4 }, { 25536, 10, -4 }, { 1465, 10, -4 }, { -906, 10, -3 }, { -4175, 10, -4 }, { -4025, 10, -4 }, { -8562, 10, -4 }, { 14127, 10, -4 }, { -14818, 10, -4 }, { -14635, 10, -4 }, { 4285, 10, -4 }, { -11888, 10, -4 }, { -18135, 10, -4 }, { 3421, 10, -4 }, { -12697, 10, -4 }, { 4714, 10, -4 }, { -894, 10, -4 }, { -1603, 10, -3 }, { -2, 10, -3 }, { -17984, 10, -4 }, { -11044, 10, -4 }, { -23602, 10, -4 }, { -7412, 10, -4 }, { -1768, 10, -3 }, { -23473, 10, -4 }, { 25372, 10, -4 }, { 34594, 10, -4 } }, z { { -13588, 10, -4 }, { 5705, 10, -4 }, { 7093, 10, -4 }, { 1787, 10, -4 }, { 8418, 10, -4 }, { 1988, 10, -4 }, { -4802, 10, -4 }, { -1484, 10, -4 }, { -2588, 10, -4 }, { -2528, 10, -4 }, { 17186, 10, -4 }, { -8502, 10, -4 }, { 7904, 10, -4 }, { 13063, 10, -4 }, { 15331, 10, -4 }, { -451, 10, -3 }, { 12144, 10, -4 }, { -9815, 10, -4 }, { -11585, 10, -4 }, { -12831, 10, -4 }, { -2341, 10, -4 }, { 3922, 10, -4 }, { 2187, 10, -4 }, { -12067, 10, -4 }, { 3902, 10, -4 }, { 15684, 10, -4 }, { 1152, 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 "000115C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78558, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "1 1 17689434205850411925", "12423570 1 14594520088541306080", "14120999 15 17458063742031226381", "14128692 85 18341613784299740331", "15477762 27 18267861881614413183", "18410436 195 18343014532069738113", "20645477 70 18050272967653935703", "20653085 51 12973891360042722786", "20708731 107 18044940314388070983", "20711985 327 18272375303647074487", "20711985 344 18117270367949578064", "58734985 102 18262244429420715510", "81228 2 18263648359592921312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19494, 10, -2 }, { 449, 10, -2 }, { 213, 10, -2 }, { 94, 10, -2 }, { 44, 10, -2 }, { 139, 10, -2 }, { -1, 10, -1 }, { -408, 10, -2 }, { -54, 10, -2 }, { -11, 10, -2 }, { -1, 10, -1 }, { -11, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 355132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1245, 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 "2012.02.08" }, value ivec { 1, 45, 25, 55, 30, 59, 58, 42, 41, 37, 48, 23, 22, 39, 36, 46, 57, 53, 26, 19, 47, 32, 20, 43, 31, 44, 3, 29, 34, 8, 52, 40, 15, 54, 16, 50, 28, 51, 21, 2, 14, 24, 18, 10, 49, 33, 27, 12, 5, 7, 13, 11, 35, 17, 38, 9, 56, 4, 6 } } } } }, 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", "2 -0.8", "26 0.37", "27 0.37", "3 0.06", "8 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 10 hydrophobe", "1 2 donor", "1 9 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 10, 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 } } }