PC-Compounds ::= { { id { id cid 164793 }, 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 { p, o, o, o, o, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 2, 3, 4, 5, 11, 12, 24, 14, 27, 14, 10, 22, 23, 13, 25, 26, 11, 14, 15, 16, 17, 13, 18, 19, 20, 21 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 14, below 15, parity clockwise, type tetrahedral } }, 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 { { -1257, 10, -3 }, { 2616, 10, -4 }, { -20193, 10, -4 }, { -18578, 10, -4 }, { -1371, 10, -3 }, { 22279, 10, -4 }, { 23459, 10, -4 }, { 32876, 10, -4 }, { -27155, 10, -4 }, { 24473, 10, -4 }, { 10672, 10, -4 }, { -19854, 10, -4 }, { -27724, 10, -4 }, { 23409, 10, -4 }, { 2935, 10, -3 }, { 11481, 10, -4 }, { 5743, 10, -4 }, { -9438, 10, -4 }, { -24184, 10, -4 }, { -38132, 10, -4 }, { -23694, 10, -4 }, { 33915, 10, -4 }, { 28247, 10, -4 }, { -27321, 10, -4 }, { -17491, 10, -4 }, { -32078, 10, -4 }, { 21529, 10, -4 } }, y { { -16671, 10, -4 }, { -11614, 10, -4 }, { -3945, 10, -4 }, { -17684, 10, -4 }, { -29375, 10, -4 }, { 5553, 10, -4 }, { 20004, 10, -4 }, { -1121, 10, -4 }, { 31715, 10, -4 }, { -413, 10, -3 }, { -8676, 10, -4 }, { 8622, 10, -4 }, { 1877, 10, -3 }, { 8553, 10, -4 }, { -11843, 10, -4 }, { -17691, 10, -4 }, { -876, 10, -4 }, { 11823, 10, -4 }, { 7552, 10, -4 }, { 15487, 10, -4 }, { 19357, 10, -4 }, { -9504, 10, -4 }, { 5734, 10, -4 }, { -2193, 10, -3 }, { 34901, 10, -4 }, { 38572, 10, -4 }, { 13622, 10, -4 } }, z { { -1002, 10, -4 }, { -3475, 10, -4 }, { 5479, 10, -4 }, { -15997, 10, -4 }, { 6927, 10, -4 }, { -18315, 10, -4 }, { -819, 10, -4 }, { 14718, 10, -4 }, { 664, 10, -4 }, { 314, 10, -3 }, { 7809, 10, -4 }, { -1067, 10, -4 }, { 7048, 10, -4 }, { -5111, 10, -4 }, { -2925, 10, -4 }, { 13985, 10, -4 }, { 13725, 10, -4 }, { -2148, 10, -4 }, { -11073, 10, -4 }, { 8019, 10, -4 }, { 17224, 10, -4 }, { 20429, 10, -4 }, { 20683, 10, -4 }, { -17321, 10, -4 }, { 83, 10, -4 }, { 6373, 10, -4 }, { -23843, 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 "000283B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -88015, 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 { 4574, 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 { "100427 49 17693372656817577763", "12932764 1 17345485958076873350", "13618510 140 18194408792440688313", "14251711 518 18336551623990934700", "15775835 57 18261404333728427484", "17357990 137 18114754754281019980", "20539926 19 18337681793105981560", "21524375 3 18269556035927553603", "22802520 49 18056505991195773550", "23557571 272 17560232656165467794", "305870 269 18120932806901277667", "6992083 37 18041823035698796690", "81228 2 18199470033721042163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24679, 10, -2 }, { 509, 10, -2 }, { 301, 10, -2 }, { 123, 10, -2 }, { 92, 10, -2 }, { 19, 10, -2 }, { -34, 10, -2 }, { 314, 10, -2 }, { 7, 10, -1 }, { -288, 10, -2 }, { 6, 10, -2 }, { 57, 10, -2 }, { -2, 10, -1 }, { -77, 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 { 453901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 104, 60, 103, 70, 17, 41, 11, 3, 137, 123, 66, 133, 53, 77, 10, 27, 64, 128, 121, 92, 136, 8, 139, 16, 91, 48, 68, 40, 94, 29, 37, 106, 83, 43, 25, 116, 115, 61, 71, 22, 26, 81, 86, 102, 51, 20, 134, 138, 107, 57, 90, 55, 6, 21, 18, 122, 88, 35, 59, 95, 108, 39, 28, 9, 42, 89, 114, 58, 75, 79, 96, 52, 127, 38, 110, 109, 45, 111, 44, 82, 99, 69, 12, 117, 84, 135, 7, 93, 2, 126, 118, 67, 33, 24, 62, 72, 34, 140, 124, 78, 130, 101, 132, 50, 13, 36, 65, 4, 100, 47, 14, 119, 85, 63, 131, 23, 97, 46, 15, 120, 80, 98, 105, 87, 74, 30, 56, 76, 113, 49, 19, 129, 54, 5, 125, 32, 73, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.51", "10 0.33", "11 0.28", "12 0.28", "13 0.27", "14 0.66", "2 -0.55", "22 0.36", "23 0.36", "24 0.5", "25 0.36", "26 0.36", "27 0.5", "3 -0.55", "4 -0.77", "5 -0.7", "6 -0.65", "7 -0.57", "8 -0.99", "9 -0.99" } }, { 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 { 7, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "3 6 7 14 anion" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }