PC-Compounds ::= { { id { id cid 61101 }, 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 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 2, 9, 11, 4, 10, 14, 6, 13, 12, 9, 12, 14, 10, 11, 13, 15, 16, 17, 18, 21, 22, 19, 20, 23, 24, 25, 26 }, order { 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 }, conformers { { x { { 4345, 10, -4 }, { -4352, 10, -4 }, { -4346, 10, -4 }, { 4352, 10, -4 }, { -435, 10, -3 }, { 4352, 10, -4 }, { 20097, 10, -4 }, { -20099, 10, -4 }, { 17341, 10, -4 }, { -17341, 10, -4 }, { -17348, 10, -4 }, { 17346, 10, -4 }, { -17343, 10, -4 }, { 17347, 10, -4 }, { 19448, 10, -4 }, { 24409, 10, -4 }, { -19447, 10, -4 }, { -24409, 10, -4 }, { 19455, 10, -4 }, { 24415, 10, -4 }, { -24415, 10, -4 }, { -19459, 10, -4 }, { -24414, 10, -4 }, { -19446, 10, -4 }, { 24414, 10, -4 }, { 1946, 10, -3 } }, y { { -3199, 10, -4 }, { -13478, 10, -4 }, { -4554, 10, -4 }, { -14407, 10, -4 }, { 18034, 10, -4 }, { 17611, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -5718, 10, -4 }, { -6672, 10, -4 }, { -7628, 10, -4 }, { 14217, 10, -4 }, { 14297, 10, -4 }, { -8504, 10, -4 }, { -16491, 10, -4 }, { -131, 10, -3 }, { -17432, 10, -4 }, { -2805, 10, -4 }, { 19792, 10, -4 }, { 18181, 10, -4 }, { -15998, 10, -4 }, { -1749, 10, -4 }, { 188, 10, -2 }, { 19176, 10, -4 }, { -16879, 10, -4 }, { -3309, 10, -4 } }, z { { 18483, 10, -4 }, { 13046, 10, -4 }, { -18195, 10, -4 }, { -12015, 10, -4 }, { 5152, 10, -4 }, { -6468, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 13118, 10, -4 }, { -1266, 10, -3 }, { 12103, 10, -4 }, { -1604, 10, -4 }, { 547, 10, -4 }, { -11507, 10, -4 }, { 13337, 10, -4 }, { 20242, 10, -4 }, { -12082, 10, -4 }, { -20092, 10, -4 }, { 7616, 10, -4 }, { -8984, 10, -4 }, { 12464, 10, -4 }, { 21132, 10, -4 }, { 761, 10, -3 }, { -906, 10, -3 }, { -11246, 10, -4 }, { -20946, 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 "0000EEAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 395916, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10149, 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 { "12423570 1 9618523149939264559", "141345 1 8128875148474402811", "144361 1 17914622652520160979", "14817 1 11221935502327698499", "15775835 57 17275111642872497486", "16945 1 17914341181838482613", "21922407 69 18262778761764722931", "241688 4 17333665872616937144", "5084963 1 17704076204549881831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24294, 10, -2 }, { 267, 10, -2 }, { 172, 10, -2 }, { 172, 10, -2 }, { 0, 10, 0 }, { 63, 10, -2 }, { -34, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 34, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 478363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1375, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 -0.28", "10 0.55", "11 0.55", "12 0.55", "13 0.55", "14 0.55", "2 -0.28", "3 -0.28", "4 -0.28", "5 -0.28", "6 -0.28", "7 -0.81", "8 -0.81", "9 0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "1 7 cation", "1 8 cation" } } }, count { heavy-atom 14, 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 } } }