PC-Compound ::= { id { id cid 4139429 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, 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, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 45, 45, 46, 47, 47, 47, 48, 48, 49, 49, 49, 50, 50, 50, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56 }, aid2 { 17, 20, 17, 21, 14, 23, 28, 32, 31, 32, 36, 87, 38, 46, 50, 48, 97, 51, 53, 51, 52, 102, 30, 33, 31, 34, 76, 38, 45, 85, 18, 19, 24, 27, 57, 25, 26, 58, 21, 23, 59, 28, 60, 23, 29, 30, 31, 61, 27, 62, 63, 26, 64, 65, 66, 67, 68, 69, 29, 70, 71, 72, 32, 73, 35, 74, 75, 36, 38, 77, 37, 39, 40, 78, 41, 43, 42, 79, 80, 81, 82, 44, 83, 44, 84, 46, 86, 88, 47, 48, 89, 90, 49, 91, 92, 93, 94, 51, 95, 96, 52, 98, 99, 100, 101, 54, 55, 56, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, 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, 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, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 21, bottom 23, below 59, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 28, below 60, parity any, type tetrahedral }, tetrahedral { center 22, above 23, top 29, bottom 30, below 31, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 20, bottom 22, below 61, parity any, type tetrahedral }, tetrahedral { center 28, above 4, top 21, bottom 29, below 70, parity any, type tetrahedral }, tetrahedral { center 30, above 14, top 22, bottom 32, below 73, parity any, type tetrahedral }, tetrahedral { center 34, above 15, top 36, bottom 38, below 77, parity any, type tetrahedral }, tetrahedral { center 36, above 7, top 34, bottom 40, below 78, parity any, type tetrahedral }, tetrahedral { center 45, above 16, top 47, bottom 48, below 89, parity any, type tetrahedral }, planar { left 43, ltop 37, lbottom 86, right 46, rtop 9, rbottom 90, parity any, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, conformers { { x { { 91051, 10, -4 }, { 104989, 10, -4 }, { 70836, 10, -4 }, { 88593, 10, -4 }, { 71638, 10, -4 }, { 76528, 10, -4 }, { 80298, 10, -4 }, { 106279, 10, -4 }, { 2, 10, 0 }, { 1236, 10, -2 }, { 1236, 10, -2 }, { 106279, 10, -4 }, { 25, 10, -1 }, { 65, 10, -1 }, { 88958, 10, -4 }, { 97619, 10, -4 }, { 100938, 10, -4 }, { 110073, 10, -4 }, { 99892, 10, -4 }, { 88958, 10, -4 }, { 97619, 10, -4 }, { 80298, 10, -4 }, { 80298, 10, -4 }, { 115951, 10, -4 }, { 94015, 10, -4 }, { 10396, 10, -3 }, { 120018, 10, -4 }, { 97619, 10, -4 }, { 88958, 10, -4 }, { 70836, 10, -4 }, { 80298, 10, -4 }, { 78673, 10, -4 }, { 55, 10, -1 }, { 88958, 10, -4 }, { 5, 10, 0 }, { 80298, 10, -4 }, { 4, 10, 0 }, { 97619, 10, -4 }, { 55, 10, -1 }, { 71638, 10, -4 }, { 35, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 106279, 10, -4 }, { 25, 10, -1 }, { 106279, 10, -4 }, { 114939, 10, -4 }, { 114939, 10, -4 }, { 25, 10, -1 }, { 114939, 10, -4 }, { 2, 10, 0 }, { 1236, 10, -2 }, { 1236, 10, -2 }, { 1336, 10, -2 }, { 1136, 10, -2 }, { 106171, 10, -4 }, { 106016, 10, -4 }, { 83947, 10, -4 }, { 103286, 10, -4 }, { 79642, 10, -4 }, { 111644, 10, -4 }, { 121091, 10, -4 }, { 88442, 10, -4 }, { 92306, 10, -4 }, { 104392, 10, -4 }, { 109976, 10, -4 }, { 126034, 10, -4 }, { 120451, 10, -4 }, { 102988, 10, -4 }, { 92944, 10, -4 }, { 84973, 10, -4 }, { 6891, 10, -3 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 94328, 10, -4 }, { 83589, 10, -4 }, { 85668, 10, -4 }, { 612, 10, -2 }, { 68538, 10, -4 }, { 66269, 10, -4 }, { 74738, 10, -4 }, { 288, 10, -2 }, { 531, 10, -2 }, { 92249, 10, -4 }, { 381, 10, -2 }, { 74929, 10, -4 }, { 369, 10, -2 }, { 10091, 10, -3 }, { 219, 10, -2 }, { 104159, 10, -4 }, { 100173, 10, -4 }, { 110954, 10, -4 }, { 118925, 10, -4 }, { 11706, 10, -3 }, { 121045, 10, -4 }, { 128969, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 219, 10, -2 }, { 1298, 10, -2 }, { 1236, 10, -2 }, { 1174, 10, -2 }, { 1336, 10, -2 }, { 1398, 10, -2 }, { 1336, 10, -2 }, { 1136, 10, -2 }, { 1074, 10, -2 }, { 1136, 10, -2 } }, y { { -49803, 10, -4 }, { -41756, 10, -4 }, { -38133, 10, -4 }, { -29352, 10, -4 }, { -10085, 10, -4 }, { -37991, 10, -4 }, { 14915, 10, -4 }, { -85, 10, -4 }, { -21425, 10, -4 }, { 19915, 10, -4 }, { 49915, 10, -4 }, { 49915, 10, -4 }, { 4556, 10, -4 }, { -30085, 10, -4 }, { -10085, 10, -4 }, { 14915, 10, -4 }, { -50834, 10, -4 }, { -54901, 10, -4 }, { -60779, 10, -4 }, { -40085, 10, -4 }, { -35085, 10, -4 }, { -25085, 10, -4 }, { -35085, 10, -4 }, { -62992, 10, -4 }, { -68869, 10, -4 }, { -69915, 10, -4 }, { -53856, 10, -4 }, { -25085, 10, -4 }, { -20085, 10, -4 }, { -22038, 10, -4 }, { -15085, 10, -4 }, { -28224, 10, -4 }, { -30085, 10, -4 }, { -85, 10, -4 }, { -21425, 10, -4 }, { 4915, 10, -4 }, { -21425, 10, -4 }, { 4915, 10, -4 }, { -12765, 10, -4 }, { -85, 10, -4 }, { -12765, 10, -4 }, { -4105, 10, -4 }, { -30085, 10, -4 }, { -4105, 10, -4 }, { 19915, 10, -4 }, { -30085, 10, -4 }, { 29915, 10, -4 }, { 14915, 10, -4 }, { 34915, 10, -4 }, { -12765, 10, -4 }, { 44915, 10, -4 }, { -4105, 10, -4 }, { 59915, 10, -4 }, { 69915, 10, -4 }, { 59915, 10, -4 }, { 59915, 10, -4 }, { -5972, 10, -3 }, { -59809, 10, -4 }, { -43736, 10, -4 }, { -32571, 10, -4 }, { -4125, 10, -3 }, { -67452, 10, -4 }, { -66458, 10, -4 }, { -66152, 10, -4 }, { -74829, 10, -4 }, { -761, 10, -2 }, { -68415, 10, -4 }, { -55356, 10, -4 }, { -47671, 10, -4 }, { -21985, 10, -4 }, { -15336, 10, -4 }, { -15336, 10, -4 }, { -16145, 10, -4 }, { -32206, 10, -4 }, { -36191, 10, -4 }, { -13185, 10, -4 }, { -3185, 10, -4 }, { 8015, 10, -4 }, { -12765, 10, -4 }, { 5284, 10, -4 }, { -3185, 10, -4 }, { -5455, 10, -4 }, { -12765, 10, -4 }, { 1265, 10, -4 }, { 18015, 10, -4 }, { -35455, 10, -4 }, { 18015, 10, -4 }, { 1265, 10, -4 }, { 23015, 10, -4 }, { -35455, 10, -4 }, { 35741, 10, -4 }, { 28838, 10, -4 }, { 10165, 10, -4 }, { 10165, 10, -4 }, { 29089, 10, -4 }, { 35991, 10, -4 }, { 16815, 10, -4 }, { -1675, 10, -3 }, { -878, 10, -3 }, { -119, 10, -4 }, { -809, 10, -3 }, { 9925, 10, -4 }, { 69915, 10, -4 }, { 76115, 10, -4 }, { 69915, 10, -4 }, { 53715, 10, -4 }, { 59915, 10, -4 }, { 66115, 10, -4 }, { 66115, 10, -4 }, { 59915, 10, -4 }, { 53715, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, crossed, wavy }, aid1 { 20, 21, 22, 23, 28, 30, 34, 35, 35, 36, 37, 39, 41, 42, 43, 45 }, aid2 { 1, 2, 31, 3, 29, 32, 38, 37, 39, 7, 41, 42, 44, 44, 46, 47 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 148, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 19 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07F3C00000000000000000000001830000162400000346080 000000120058010000001E00140800000F7CE19806320882D00600880221D21800820800202000 2888818804881B703E80D131B7600867B6009F8807FFFCFFCF8000000000100000420002100030 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C40H55N3O13/c1-22(46)30(35(48)41-27(21-45)13-14-29( 47)53-38(2,3)4)42-37(50)39-19-28-31-32(55-40(54-31,25-9-10-25)26-11-12-26)34(3 9)56-43(33(39)36(49)52-28)20-24-8-6-5-7-23(24)15-17-51-18-16-44/h5-8,15,17,22, 25-28,30-34,44-46H,9-14,16,18-21H2,1-4H3,(H,41,48)(H,42,50)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "JBWXQYPOHLYRIX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 785373489, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C40H55N3O13" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 785877, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC(C(C(=O)NC(CCC(=O)OC(C)(C)C)CO)NC(=O)C12CC3C4C(C1ON(C2C(=O )O3)CC5=CC=CC=C5C=COCCO)OC(O4)(C6CC6)C7CC7)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC(C(C(=O)NC(CCC(=O)OC(C)(C)C)CO)NC(=O)C12CC3C4C(C1ON(C2C(=O )O3)CC5=CC=CC=C5C=COCCO)OC(O4)(C6CC6)C7CC7)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 212, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 785373489, 10, -6 } } }, count { heavy-atom 56, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }