PC-Compounds ::= { { id { id cid 6506 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { o, o, o, o, o, o, o, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 24, 11, 14, 12, 15, 13, 16, 11, 12, 13, 9, 10, 11, 12, 20, 21, 13, 22, 23, 17, 25, 26, 18, 27, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, 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, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 372, 10, -3 }, { -8374, 10, -4 }, { 37938, 10, -4 }, { -22953, 10, -4 }, { -10417, 10, -4 }, { 22876, 10, -4 }, { -29535, 10, -4 }, { 1612, 10, -4 }, { 15255, 10, -4 }, { -6206, 10, -4 }, { -6393, 10, -4 }, { 25536, 10, -4 }, { -20909, 10, -4 }, { -15805, 10, -4 }, { 48647, 10, -4 }, { -36544, 10, -4 }, { -17107, 10, -4 }, { 61648, 10, -4 }, { -42988, 10, -4 }, { 14469, 10, -4 }, { 1913, 10, -3 }, { -5697, 10, -4 }, { -2184, 10, -4 }, { -4904, 10, -4 }, { -10556, 10, -4 }, { -25758, 10, -4 }, { 4686, 10, -3 }, { 49168, 10, -4 }, { -3636, 10, -3 }, { -4215, 10, -3 }, { -22178, 10, -4 }, { -7227, 10, -4 }, { -22752, 10, -4 }, { 61213, 10, -4 }, { 63484, 10, -4 }, { 70069, 10, -4 }, { -3728, 10, -3 }, { -43219, 10, -4 }, { -53234, 10, -4 } }, y { { -7968, 10, -4 }, { 21888, 10, -4 }, { -379, 10, -4 }, { -19436, 10, -4 }, { 13644, 10, -4 }, { -16843, 10, -4 }, { -478, 10, -4 }, { 796, 10, -4 }, { 5745, 10, -4 }, { -6912, 10, -4 }, { 12668, 10, -4 }, { -5299, 10, -4 }, { -8284, 10, -4 }, { 33514, 10, -4 }, { -9836, 10, -4 }, { -21988, 10, -4 }, { 42657, 10, -4 }, { -2862, 10, -4 }, { -30627, 10, -4 }, { 10691, 10, -4 }, { 13151, 10, -4 }, { -1756, 10, -4 }, { -16977, 10, -4 }, { -11463, 10, -4 }, { 38731, 10, -4 }, { 30513, 10, -4 }, { -17991, 10, -4 }, { -13904, 10, -4 }, { -27358, 10, -4 }, { -12712, 10, -4 }, { 37511, 10, -4 }, { 45594, 10, -4 }, { 5167, 10, -3 }, { 1418, 10, -4 }, { 5436, 10, -4 }, { -9819, 10, -4 }, { -39857, 10, -4 }, { -25464, 10, -4 }, { -33234, 10, -4 } }, z { { -13431, 10, -4 }, { 2176, 10, -4 }, { 849, 10, -4 }, { -2552, 10, -4 }, { -1924, 10, -3 }, { 676, 10, -3 }, { 8841, 10, -4 }, { -2353, 10, -4 }, { 2711, 10, -4 }, { 8383, 10, -4 }, { -7711, 10, -4 }, { 3672, 10, -4 }, { 5026, 10, -4 }, { -1611, 10, -4 }, { 1657, 10, -4 }, { -6228, 10, -4 }, { 10383, 10, -4 }, { -1733, 10, -4 }, { 4401, 10, -4 }, { 12453, 10, -4 }, { -4421, 10, -4 }, { 18056, 10, -4 }, { 10003, 10, -4 }, { -16251, 10, -4 }, { -9691, 10, -4 }, { -5075, 10, -4 }, { -5441, 10, -4 }, { 11817, 10, -4 }, { -15767, 10, -4 }, { -7849, 10, -4 }, { 18613, 10, -4 }, { 14079, 10, -4 }, { 7838, 10, -4 }, { -11803, 10, -4 }, { 5171, 10, -4 }, { -1213, 10, -4 }, { 5866, 10, -4 }, { 14052, 10, -4 }, { 1598, 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 "0000196A00000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 19777, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25384, 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 { "11056379 131 18339652161414680294", "11265709 11 18337393845993130163", "12788726 201 18336814308749502323", "13134695 92 18123466344106522445", "13955234 65 17474958000897387235", "15906896 17 18055901113808499477", "16945 1 18340216180566836949", "17980427 23 17417259852745639945", "18222031 100 18268417113184633950", "19784866 34 8285665098948465927", "200 152 18113611318102270686", "20671657 53 18196094563093938811", "21202864 24 18268722610319496553", "21304303 172 18272657853093538161", "21339142 36 18337099138053252189", "21426921 1 18411700950669203648", "21501502 16 18043242445281257946", "22112679 90 18196395773518980897", "23402539 116 18186800292367256146", "23419403 2 17903043932218989405", "23557571 272 18410573976619805462", "23558518 356 18189625942819499202", "23598288 3 18198611156326400278", "283562 15 18333447642842246930", "298252 57 16697207038597490933", "5104073 3 18188203184159073346", "59755656 520 18050002190733422956", "7364860 26 17833550480969556235", "77188 2 18267867374935626609", "81228 2 18186805738206114713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34993, 10, -2 }, { 872, 10, -2 }, { 399, 10, -2 }, { 108, 10, -2 }, { 1375, 10, -2 }, { 457, 10, -2 }, { -31, 10, -2 }, { -727, 10, -2 }, { 56, 10, -2 }, { -625, 10, -2 }, { 82, 10, -2 }, { -46, 10, -2 }, { 29, 10, -2 }, { -28, 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 { 679751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 18, 10, 16, 36, 27, 13, 37, 31, 39, 29, 41, 22, 38, 2, 12, 8, 32, 35, 5, 40, 25, 20, 33, 24, 17, 43, 4, 9, 23, 7, 42, 11, 3, 30, 44, 26, 28, 34, 21, 19, 15, 14, 6, 1 } } } } }, 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 -0.68", "10 0.06", "11 0.66", "12 0.66", "13 0.66", "14 0.28", "15 0.28", "16 0.28", "2 -0.43", "24 0.4", "3 -0.43", "4 -0.43", "5 -0.57", "6 -0.57", "7 -0.57", "8 0.34", "9 0.06" } }, { 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 { 11, 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 1 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor" } } }, count { heavy-atom 19, 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 1 } } }