PC-Compound ::= { id { id cid 6286867 }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 18, 6, 7, 10, 8, 9, 11, 18, 20, 43, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 12, 15, 13, 14, 34, 35, 36, 16, 37, 17, 38, 18, 39, 19, 40, 19, 41, 42, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 3, lbottom 12, right 15, rtop 39, rbottom 18, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 90635, 10, -4 }, { 30056, 10, -4 }, { -11347, 10, -4 }, { -39739, 10, -4 }, { 32404, 10, -4 }, { -18638, 10, -4 }, { -19068, 10, -4 }, { -3096, 10, -3 }, { -33638, 10, -4 }, { 2097, 10, -4 }, { -53444, 10, -4 }, { 726, 10, -3 }, { -58732, 10, -4 }, { -62647, 10, -4 }, { 10753, 10, -4 }, { -72465, 10, -4 }, { -7638, 10, -3 }, { 25444, 10, -4 }, { -81289, 10, -4 }, { 46374, 10, -4 }, { 5156, 10, -3 }, { 54514, 10, -4 }, { 65313, 10, -4 }, { 68269, 10, -4 }, { 73668, 10, -4 }, { -12333, 10, -4 }, { -21702, 10, -4 }, { -14836, 10, -4 }, { -18604, 10, -4 }, { -36174, 10, -4 }, { -2791, 10, -3 }, { -38969, 10, -4 }, { -34195, 10, -4 }, { 8246, 10, -4 }, { 17023, 10, -4 }, { 516, 10, -4 }, { -52138, 10, -4 }, { -59183, 10, -4 }, { 7461, 10, -4 }, { -76289, 10, -4 }, { -83257, 10, -4 }, { -91981, 10, -4 }, { 2703, 10, -3 }, { 45139, 10, -4 }, { 51124, 10, -4 }, { 69381, 10, -4 }, { 7467, 10, -3 } }, y { { -9074, 10, -4 }, { 221, 10, -2 }, { 423, 10, -3 }, { -145, 10, -4 }, { -1125, 10, -4 }, { -4181, 10, -4 }, { 10324, 10, -4 }, { -10489, 10, -4 }, { 12489, 10, -4 }, { 6318, 10, -4 }, { -2257, 10, -4 }, { 588, 10, -3 }, { -152, 10, -2 }, { 8449, 10, -4 }, { 8653, 10, -4 }, { -17321, 10, -4 }, { 633, 10, -3 }, { 10891, 10, -4 }, { -6556, 10, -4 }, { -3033, 10, -4 }, { -1584, 10, -3 }, { 7956, 10, -4 }, { -17717, 10, -4 }, { 6078, 10, -4 }, { -6758, 10, -4 }, { -12349, 10, -4 }, { 1886, 10, -4 }, { 20046, 10, -4 }, { 3822, 10, -4 }, { -16373, 10, -4 }, { -17315, 10, -4 }, { 16746, 10, -4 }, { 197, 10, -2 }, { -4458, 10, -4 }, { 10657, 10, -4 }, { 11237, 10, -4 }, { -23806, 10, -4 }, { 18606, 10, -4 }, { 8923, 10, -4 }, { -27349, 10, -4 }, { 14705, 10, -4 }, { -8206, 10, -4 }, { -9634, 10, -4 }, { -24441, 10, -4 }, { 1818, 10, -3 }, { -27777, 10, -4 }, { 14703, 10, -4 } }, z { { 1536, 10, -4 }, { -2001, 10, -4 }, { 316, 10, -3 }, { 637, 10, -4 }, { -4274, 10, -4 }, { 12651, 10, -4 }, { -7666, 10, -4 }, { 6152, 10, -4 }, { -3557, 10, -4 }, { 4368, 10, -4 }, { -583, 10, -4 }, { 18532, 10, -4 }, { -2724, 10, -4 }, { 278, 10, -4 }, { -5684, 10, -4 }, { -3939, 10, -4 }, { -935, 10, -4 }, { -3754, 10, -4 }, { -3043, 10, -4 }, { -2882, 10, -4 }, { -3691, 10, -4 }, { -74, 10, -3 }, { -2317, 10, -4 }, { 633, 10, -4 }, { -156, 10, -4 }, { 16358, 10, -4 }, { 21264, 10, -4 }, { -1048, 10, -3 }, { -16494, 10, -4 }, { 13802, 10, -4 }, { -1876, 10, -4 }, { -12146, 10, -4 }, { 469, 10, -3 }, { 22005, 10, -4 }, { 1979, 10, -3 }, { 25314, 10, -4 }, { -3602, 10, -4 }, { 2048, 10, -4 }, { -16031, 10, -4 }, { -5609, 10, -4 }, { -21, 10, -3 }, { -3988, 10, -4 }, { -5822, 10, -4 }, { -537, 10, -3 }, { -4, 10, -4 }, { -2953, 10, -4 }, { 2315, 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 "005FEE1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915713, 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 { 35524, 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 { "10 15 12391515282225778495", "10066227 49 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1041686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 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 { 2, 4, 7, 13, 15, 5, 11, 9, 18, 3, 14, 8, 16, 6, 17, 12, 10, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.18", "10 -0.04", "11 0.1", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 11 13 14 16 17 19 rings", "6 20 21 22 23 24 25 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 25, 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 2 } }