PC-Compound ::= { id { id cid 70680599 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 10, 20, 26, 23, 62, 21, 26, 29, 23, 29, 61, 9, 11, 37, 13, 38, 39, 12, 15, 40, 14, 41, 42, 13, 43, 44, 19, 17, 45, 46, 16, 47, 18, 22, 21, 48, 49, 20, 50, 51, 52, 53, 23, 54, 24, 55, 56, 57, 58, 25, 59, 60, 27, 28, 30, 31, 63, 64, 65, 66, 32, 31, 67, 68, 33, 69, 34, 70, 35, 71, 36, 72, 73, 74, 75 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 11, bottom 9, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 23, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 20, bottom 7, below 58, parity counterclockwise, type tetrahedral }, planar { left 15, ltop 10, lbottom 47, right 16, rtop 22, rbottom 18, parity opposite, type planar }, planar { left 25, ltop 24, lbottom 28, right 27, rtop 31, rbottom 63, parity same, type planar }, planar { left 30, ltop 26, lbottom 67, right 31, rtop 68, rbottom 27, parity opposite, type planar }, planar { left 32, ltop 29, lbottom 69, right 33, rtop 34, rbottom 70, parity same, type planar }, planar { left 34, ltop 33, lbottom 71, right 35, rtop 72, rbottom 36, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 262, 10, -2 }, { 69501, 10, -4 }, { 86822, 10, -4 }, { 4352, 10, -3 }, { 86822, 10, -4 }, { 95482, 10, -4 }, { 78162, 10, -4 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 4352, 10, -3 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 60841, 10, -4 }, { 52181, 10, -4 }, { 69501, 10, -4 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 78162, 10, -4 }, { 52181, 10, -4 }, { 60841, 10, -4 }, { 78162, 10, -4 }, { 69501, 10, -4 }, { 60841, 10, -4 }, { 86822, 10, -4 }, { 78162, 10, -4 }, { 69501, 10, -4 }, { 86822, 10, -4 }, { 95482, 10, -4 }, { 104142, 10, -4 }, { 112803, 10, -4 }, { 121463, 10, -4 }, { 177, 10, -2 }, { 38846, 10, -4 }, { 30875, 10, -4 }, { 3061, 10, -3 }, { 2408, 10, -3 }, { 20094, 10, -4 }, { 45641, 10, -4 }, { 49626, 10, -4 }, { 36981, 10, -4 }, { 40966, 10, -4 }, { 4352, 10, -3 }, { 3274, 10, -3 }, { 28754, 10, -4 }, { 56856, 10, -4 }, { 64826, 10, -4 }, { 5755, 10, -3 }, { 52181, 10, -4 }, { 76862, 10, -4 }, { 58381, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 78162, 10, -4 }, { 48195, 10, -4 }, { 56166, 10, -4 }, { 72792, 10, -4 }, { 92191, 10, -4 }, { 74871, 10, -4 }, { 67041, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 83531, 10, -4 }, { 64132, 10, -4 }, { 81452, 10, -4 }, { 95482, 10, -4 }, { 104142, 10, -4 }, { 112803, 10, -4 }, { 124563, 10, -4 }, { 126832, 10, -4 }, { 118363, 10, -4 } }, y { { -19, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 481, 10, -2 }, { 31, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -69, 10, -2 }, { 181, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { -119, 10, -2 }, { -69, 10, -2 }, { 331, 10, -2 }, { -119, 10, -2 }, { 131, 10, -2 }, { -69, 10, -2 }, { 381, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { 81, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { -269, 10, -2 }, { 181, 10, -2 }, { 231, 10, -2 }, { -369, 10, -2 }, { -419, 10, -2 }, { -369, 10, -2 }, { -419, 10, -2 }, { -369, 10, -2 }, { 81, 10, -2 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { -14261, 10, -4 }, { 23926, 10, -4 }, { 17023, 10, -4 }, { -7726, 10, -4 }, { -823, 10, -4 }, { 17274, 10, -4 }, { 24177, 10, -4 }, { -181, 10, -2 }, { 38926, 10, -4 }, { 32023, 10, -4 }, { -1665, 10, -3 }, { -1665, 10, -3 }, { 1, 10, 0 }, { 193, 10, -2 }, { -265, 10, -3 }, { 31, 10, -2 }, { 93, 10, -2 }, { 31, 10, -2 }, { -57, 10, -2 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { -25, 10, -1 }, { -1, 10, 0 }, { 362, 10, -2 }, { 481, 10, -2 }, { 543, 10, -2 }, { 481, 10, -2 }, { 212, 10, -2 }, { 2, 10, 0 }, { -4, 10, 0 }, { -481, 10, -2 }, { -307, 10, -2 }, { -481, 10, -2 }, { -42269, 10, -4 }, { -338, 10, -2 }, { -31531, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down }, aid1 { 8, 10, 20, 23 }, aid2 { 37, 40, 54, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 955, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07A3800000000000000000000000000000000000000240000 000000000000000000001E00100800000C14E18006020802C006008802A1D21800800000200000 0808810800490B141200A10007500004D6009BA18398CCA0C00000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-7,15-dimethyl-19-meth ylene-5,11-dioxo-12,21-dioxabicyclo[15.3.1]henicosa-7,9,15-trien-13-yl]-hydrox y-methyl]hexa-2,4-dienamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-7,15-dimethyl-19-meth ylene-5,11-dioxo-12,21-dioxabicyclo[15.3.1]heneicosa-7,9,15-trien-13-yl]-hydro xymethyl]hexa-2,4-dienamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-7,15-dimethyl-19-meth ylidene-5,11-dioxo-12,21-dioxabicyclo[15.3.1]henicosa-7,9,15-trien-13-yl]-hydr oxymethyl]hexa-2,4-dienamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-7,15-dimethyl-19-meth ylidene-5,11-bis(oxidanylidene)-12,21-dioxabicyclo[15.3.1]henicosa-7,9,15-trie n-13-yl]-oxidanyl-methyl]hexa-2,4-dienamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-5,11-diketo-7,15-dime thyl-19-methylene-12,21-dioxabicyclo[15.3.1]heneicosa-7,9,15-trien-13-yl]-hydr oxy-methyl]hexa-2,4-dienamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18- 25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14 ,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-1 0-,22-18+/t24-,25-,26-,29-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KNEMNZWQWFRUIB-KZVIXHMTSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 497277738, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C29H39NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 49762306, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CCCC(=O)CC(=CC=CC(=O)O1) C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CC(=C)C[C@@H](O2) CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 497277738, 10, -6 } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 90 } }