PC-Compound ::= { id { id cid 107765 }, 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 }, 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, 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, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 21, 8, 27, 18, 55, 26, 62, 12, 19, 23, 7, 10, 12, 13, 9, 15, 16, 9, 11, 14, 31, 11, 32, 33, 18, 34, 17, 35, 14, 36, 37, 38, 39, 19, 40, 41, 20, 21, 20, 42, 43, 22, 24, 44, 45, 25, 26, 29, 46, 47, 48, 49, 50, 51, 52, 53, 28, 54, 28, 56, 57, 58, 59, 30, 60, 61, 63, 64, 65 }, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 10, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 18, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 6, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 11, bottom 22, below 24, 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 }, conformers { { x { { 50395, 10, -4 }, { 74805, 10, -4 }, { 54324, 10, -4 }, { 262, 10, -2 }, { 60154, 10, -4 }, { 60154, 10, -4 }, { 55328, 10, -4 }, { 69805, 10, -4 }, { 60154, 10, -4 }, { 67124, 10, -4 }, { 63478, 10, -4 }, { 55328, 10, -4 }, { 69805, 10, -4 }, { 74631, 10, -4 }, { 50503, 10, -4 }, { 45677, 10, -4 }, { 45677, 10, -4 }, { 58901, 10, -4 }, { 50395, 10, -4 }, { 40851, 10, -4 }, { 40851, 10, -4 }, { 66864, 10, -4 }, { 6922, 10, -3 }, { 5001, 10, -3 }, { 312, 10, -2 }, { 312, 10, -2 }, { 84805, 10, -4 }, { 26374, 10, -4 }, { 65604, 10, -4 }, { 73566, 10, -4 }, { 66385, 10, -4 }, { 72565, 10, -4 }, { 70294, 10, -4 }, { 55898, 10, -4 }, { 6329, 10, -3 }, { 75631, 10, -4 }, { 68728, 10, -4 }, { 7938, 10, -3 }, { 7938, 10, -3 }, { 44668, 10, -4 }, { 56487, 10, -4 }, { 46754, 10, -4 }, { 39851, 10, -4 }, { 51109, 10, -4 }, { 44205, 10, -4 }, { 72786, 10, -4 }, { 69701, 10, -4 }, { 71836, 10, -4 }, { 74841, 10, -4 }, { 66604, 10, -4 }, { 52848, 10, -4 }, { 44498, 10, -4 }, { 47172, 10, -4 }, { 281, 10, -2 }, { 5768, 10, -3 }, { 84805, 10, -4 }, { 91005, 10, -4 }, { 84805, 10, -4 }, { 20174, 10, -4 }, { 59682, 10, -4 }, { 62767, 10, -4 }, { 2, 10, 0 }, { 69815, 10, -4 }, { 78502, 10, -4 }, { 77318, 10, -4 } }, y { { -12488, 10, -4 }, { -14493, 10, -4 }, { -18688, 10, -4 }, { -14493, 10, -4 }, { 276, 10, -2 }, { 10883, 10, -4 }, { 2525, 10, -4 }, { -5833, 10, -4 }, { -5833, 10, -4 }, { 6386, 10, -4 }, { -906, 10, -4 }, { 19242, 10, -4 }, { 10883, 10, -4 }, { 2525, 10, -4 }, { 10883, 10, -4 }, { 2525, 10, -4 }, { 19242, 10, -4 }, { -9797, 10, -4 }, { 29334, 10, -4 }, { 10883, 10, -4 }, { -5833, 10, -4 }, { -15849, 10, -4 }, { 3182, 10, -3 }, { -522, 10, -3 }, { 10883, 10, -4 }, { -5833, 10, -4 }, { -14493, 10, -4 }, { 2525, 10, -4 }, { -25769, 10, -4 }, { -3182, 10, -3 }, { -11614, 10, -4 }, { 3413, 10, -4 }, { 11714, 10, -4 }, { 294, 10, -3 }, { 16265, 10, -4 }, { 13004, 10, -4 }, { 16989, 10, -4 }, { -146, 10, -3 }, { 651, 10, -3 }, { 12981, 10, -4 }, { 12505, 10, -4 }, { 25348, 10, -4 }, { 21362, 10, -4 }, { 35493, 10, -4 }, { 29674, 10, -4 }, { -17686, 10, -4 }, { -10336, 10, -4 }, { 26199, 10, -4 }, { 34436, 10, -4 }, { 37441, 10, -4 }, { 292, 10, -4 }, { -2383, 10, -4 }, { -10733, 10, -4 }, { 16253, 10, -4 }, { -23903, 10, -4 }, { -20693, 10, -4 }, { -14493, 10, -4 }, { -8293, 10, -4 }, { 2525, 10, -4 }, { -23932, 10, -4 }, { -31282, 10, -4 }, { -14493, 10, -4 }, { -36756, 10, -4 }, { -35571, 10, -4 }, { -26883, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 11, 12, 16, 16, 18, 20, 21, 25, 26 }, aid2 { 10, 15, 2, 31, 34, 35, 20, 21, 3, 25, 26, 28, 28 } } } } } }, 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 "2011.09.13" }, value fval { 732, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07A38000000000000000000000000000001200000003C60C1 830000160048F10000001E00000800000F7CE19806320683000600800220420000020800202000 0888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D00006800034 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)2 1-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28 H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BRTSNYPDACNMIP-FAWZKKEFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 413256609, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H35NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4135497, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC[C@](C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC 6=C5C(=C(C=C6)O)O4)C)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 622, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 413256609, 10, -6 } } }, count { heavy-atom 30, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }