PC-Compound ::= { id { id cid 44303783 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 9, 23, 12, 29, 21, 55, 27, 62, 10, 18, 20, 7, 8, 10, 15, 9, 13, 14, 11, 16, 33, 12, 34, 17, 35, 12, 21, 36, 19, 18, 37, 38, 22, 23, 19, 39, 20, 40, 41, 22, 42, 43, 44, 45, 46, 47, 48, 24, 25, 26, 27, 30, 49, 50, 51, 52, 53, 28, 54, 28, 56, 57, 58, 59, 31, 60, 61, 32, 63, 64, 65, 66, 67 }, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 11, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 6, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 11, bottom 24, below 25, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 82981, 10, -4 }, { 64159, 10, -4 }, { 41426, 10, -4 }, { 104685, 10, -4 }, { 55698, 10, -4 }, { 6428, 10, -3 }, { 7294, 10, -3 }, { 5518, 10, -3 }, { 73101, 10, -4 }, { 6428, 10, -3 }, { 551, 10, -2 }, { 64121, 10, -4 }, { 63219, 10, -4 }, { 81601, 10, -4 }, { 50296, 10, -4 }, { 46787, 10, -4 }, { 7294, 10, -3 }, { 56672, 10, -4 }, { 49161, 10, -4 }, { 47043, 10, -4 }, { 50066, 10, -4 }, { 81601, 10, -4 }, { 8778, 10, -3 }, { 45033, 10, -4 }, { 55033, 10, -4 }, { 91115, 10, -4 }, { 96788, 10, -4 }, { 98385, 10, -4 }, { 72839, 10, -4 }, { 35033, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 48585, 10, -4 }, { 77436, 10, -4 }, { 6965, 10, -3 }, { 47124, 10, -4 }, { 57493, 10, -4 }, { 66465, 10, -4 }, { 45457, 10, -4 }, { 40716, 10, -4 }, { 4447, 10, -3 }, { 76926, 10, -4 }, { 68955, 10, -4 }, { 50623, 10, -4 }, { 62371, 10, -4 }, { 44365, 10, -4 }, { 45026, 10, -4 }, { 40916, 10, -4 }, { 43933, 10, -4 }, { 50851, 10, -4 }, { 49652, 10, -4 }, { 58112, 10, -4 }, { 60414, 10, -4 }, { 92598, 10, -4 }, { 36044, 10, -4 }, { 104241, 10, -4 }, { 69759, 10, -4 }, { 7822, 10, -3 }, { 75918, 10, -4 }, { 36133, 10, -4 }, { 29215, 10, -4 }, { 110427, 10, -4 }, { 289, 10, -2 }, { 35818, 10, -4 }, { 20024, 10, -4 }, { 138, 10, -2 }, { 19976, 10, -4 } }, y { { -3302, 10, -4 }, { -17508, 10, -4 }, { -5908, 10, -4 }, { 3212, 10, -4 }, { 28154, 10, -4 }, { 13184, 10, -4 }, { 8184, 10, -4 }, { 8116, 10, -4 }, { -2231, 10, -4 }, { 23184, 10, -4 }, { -23, 10, -2 }, { -7508, 10, -4 }, { 10601, 10, -4 }, { 13184, 10, -4 }, { 8887, 10, -4 }, { 13398, 10, -4 }, { 28184, 10, -4 }, { 18183, 10, -4 }, { -5699, 10, -4 }, { 23312, 10, -4 }, { -10941, 10, -4 }, { 23184, 10, -4 }, { 5401, 10, -4 }, { -19582, 10, -4 }, { -1962, 10, -3 }, { 25674, 10, -4 }, { 9347, 10, -4 }, { 19051, 10, -4 }, { -22475, 10, -4 }, { -19543, 10, -4 }, { -28184, 10, -4 }, { -28146, 10, -4 }, { 2754, 10, -4 }, { -9542, 10, -4 }, { 20084, 10, -4 }, { 638, 10, -4 }, { 8223, 10, -4 }, { 15883, 10, -4 }, { 12762, 10, -4 }, { 14657, 10, -4 }, { 7648, 10, -4 }, { 32934, 10, -4 }, { 32934, 10, -4 }, { 19544, 10, -4 }, { 20625, 10, -4 }, { -9628, 10, -4 }, { 29174, 10, -4 }, { 22368, 10, -4 }, { -25684, 10, -4 }, { -21725, 10, -4 }, { -227, 10, -2 }, { -25002, 10, -4 }, { -16541, 10, -4 }, { 31694, 10, -4 }, { -8987, 10, -4 }, { 21086, 10, -4 }, { -27856, 10, -4 }, { -25554, 10, -4 }, { -17094, 10, -4 }, { -13442, 10, -4 }, { -174, 10, -2 }, { 555, 10, -3 }, { -34286, 10, -4 }, { -30327, 10, -4 }, { -21946, 10, -4 }, { -28122, 10, -4 }, { -34346, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down, wavy, wedge-down, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 10, 11, 12, 14, 14, 21, 22, 23, 26, 27 }, aid2 { 15, 14, 33, 34, 17, 36, 2, 22, 23, 3, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 848, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07A38000000000000000000000000000001200000003C78C1 020000162C48F10000001E00000800000F7CE19806320683000600800220420000020800202000 0888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D00006800034 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26-2 0-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-11 ,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22-,23-,24-,25-,26+,27-/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YRNWQXDPCCQSGA-NMARNSLISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 437256609, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H35NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4375711, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCC(C)(C1C2CCN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCC[C@](C)([C@H]1[C@H]2CCN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7 )O)O[C@H]5[C@]1(C=C6)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 622, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 437256609, 10, -6 } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }