PC-Compound ::= { id { id cid 16155194 }, 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, 112, 113, 114, 115, 116, 117, 118, 119 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 52, 53, 53, 54, 55, 56, 57, 58, 58, 59, 60, 60, 61, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 70, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 79, 80, 80, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 94 }, aid2 { 26, 73, 27, 74, 26, 27, 72, 79, 72, 42, 75, 97, 9, 10, 11, 12, 10, 13, 14, 26, 27, 17, 18, 15, 20, 15, 23, 19, 22, 28, 17, 21, 25, 42, 24, 19, 21, 30, 24, 31, 34, 29, 32, 29, 36, 33, 35, 39, 95, 37, 40, 43, 32, 38, 37, 41, 46, 35, 41, 38, 44, 47, 40, 45, 48, 49, 44, 50, 51, 53, 72, 96, 45, 52, 54, 58, 52, 55, 50, 56, 51, 57, 54, 55, 60, 59, 61, 56, 57, 62, 63, 65, 64, 59, 66, 67, 62, 69, 63, 66, 68, 68, 65, 67, 69, 70, 70, 71, 71, 71, 76, 98, 99, 100, 101, 102, 77, 78, 103, 80, 82, 84, 86, 83, 85, 81, 104, 105, 81, 106, 87, 88, 107, 89, 109, 90, 108, 91, 111, 92, 110, 88, 112, 113, 93, 114, 94, 115, 93, 116, 94, 117, 118, 119 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 26, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 17, top 21, bottom 25, below 42, parity any, type tetrahedral }, tetrahedral { center 25, above 16, top 35, bottom 39, below 95, parity any, type tetrahedral }, tetrahedral { center 42, above 7, top 16, bottom 72, below 96, parity any, 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, 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, 112, 113, 114, 115, 116, 117, 118, 119 }, conformers { { x { { 4726, 10, -3 }, { 67527, 10, -4 }, { 43758, 10, -4 }, { 50206, 10, -4 }, { 83435, 10, -4 }, { 89818, 10, -4 }, { 102278, 10, -4 }, { 67533, 10, -4 }, { 58873, 10, -4 }, { 5887, 10, -3 }, { 76194, 10, -4 }, { 67373, 10, -4 }, { 49934, 10, -4 }, { 58873, 10, -4 }, { 53946, 10, -4 }, { 91162, 10, -4 }, { 85294, 10, -4 }, { 76194, 10, -4 }, { 67533, 10, -4 }, { 76353, 10, -4 }, { 85294, 10, -4 }, { 49934, 10, -4 }, { 40873, 10, -4 }, { 85374, 10, -4 }, { 100992, 10, -4 }, { 51548, 10, -4 }, { 58868, 10, -4 }, { 53495, 10, -4 }, { 40873, 10, -4 }, { 67373, 10, -4 }, { 71404, 10, -4 }, { 57492, 10, -4 }, { 95508, 10, -4 }, { 85374, 10, -4 }, { 103106, 10, -4 }, { 33511, 10, -4 }, { 6125, 10, -3 }, { 76353, 10, -4 }, { 102317, 10, -4 }, { 35956, 10, -4 }, { 81356, 10, -4 }, { 92314, 10, -4 }, { 35513, 10, -4 }, { 95683, 10, -4 }, { 27876, 10, -4 }, { 48796, 10, -4 }, { 105494, 10, -4 }, { 61708, 10, -4 }, { 73581, 10, -4 }, { 113332, 10, -4 }, { 41929, 10, -4 }, { 39033, 10, -4 }, { 91566, 10, -4 }, { 93368, 10, -4 }, { 63537, 10, -4 }, { 100989, 10, -4 }, { 70364, 10, -4 }, { 20759, 10, -4 }, { 2, 10, 0 }, { 109444, 10, -4 }, { 30016, 10, -4 }, { 105202, 10, -4 }, { 533, 10, -2 }, { 80761, 10, -4 }, { 109933, 10, -4 }, { 21086, 10, -4 }, { 50804, 10, -4 }, { 81611, 10, -4 }, { 119328, 10, -4 }, { 2032, 10, -3 }, { 33534, 10, -4 }, { 89584, 10, -4 }, { 46735, 10, -4 }, { 67524, 10, -4 }, { 110481, 10, -4 }, { 50062, 10, -4 }, { 119535, 10, -4 }, { 109629, 10, -4 }, { 7491, 10, -3 }, { 56676, 10, -4 }, { 65456, 10, -4 }, { 44898, 10, -4 }, { 117831, 10, -4 }, { 120387, 10, -4 }, { 100574, 10, -4 }, { 127738, 10, -4 }, { 59483, 10, -4 }, { 49481, 10, -4 }, { 116979, 10, -4 }, { 129442, 10, -4 }, { 99722, 10, -4 }, { 136793, 10, -4 }, { 107925, 10, -4 }, { 137645, 10, -4 }, { 107178, 10, -4 }, { 96617, 10, -4 }, { 108263, 10, -4 }, { 42176, 10, -4 }, { 52864, 10, -4 }, { 61324, 10, -4 }, { 67523, 10, -4 }, { 73724, 10, -4 }, { 104867, 10, -4 }, { 795, 10, -2 }, { 73432, 10, -4 }, { 53232, 10, -4 }, { 38701, 10, -4 }, { 115302, 10, -4 }, { 123445, 10, -4 }, { 12721, 10, -3 }, { 95488, 10, -4 }, { 62044, 10, -4 }, { 46036, 10, -4 }, { 122065, 10, -4 }, { 12997, 10, -3 }, { 94108, 10, -4 }, { 141879, 10, -4 }, { 107396, 10, -4 }, { 143259, 10, -4 } }, y { { 2036, 10, -4 }, { -27387, 10, -4 }, { -12668, 10, -4 }, { -27382, 10, -4 }, { 26207, 10, -4 }, { 29016, 10, -4 }, { 10813, 10, -4 }, { -738, 10, -3 }, { -238, 10, -3 }, { -12384, 10, -4 }, { -238, 10, -3 }, { -17795, 10, -4 }, { -7727, 10, -4 }, { 762, 10, -3 }, { -16819, 10, -4 }, { 572, 10, -4 }, { -7448, 10, -4 }, { 762, 10, -3 }, { 1262, 10, -3 }, { -23073, 10, -4 }, { 12688, 10, -4 }, { 12967, 10, -4 }, { -2588, 10, -4 }, { -17864, 10, -4 }, { -3045, 10, -4 }, { -6396, 10, -4 }, { -22384, 10, -4 }, { -27121, 10, -4 }, { 7828, 10, -4 }, { 23035, 10, -4 }, { -32119, 10, -4 }, { 24106, 10, -4 }, { -20514, 10, -4 }, { 23104, 10, -4 }, { -13304, 10, -4 }, { -1004, 10, -3 }, { -33917, 10, -4 }, { 28313, 10, -4 }, { 15447, 10, -4 }, { -20225, 10, -4 }, { -35191, 10, -4 }, { 9961, 10, -4 }, { 16638, 10, -4 }, { 23342, 10, -4 }, { 9555, 10, -4 }, { 29648, 10, -4 }, { -23499, 10, -4 }, { -44064, 10, -4 }, { 38414, 10, -4 }, { -16448, 10, -4 }, { -28597, 10, -4 }, { 2633, 10, -3 }, { -37516, 10, -4 }, { 33496, 10, -4 }, { 41389, 10, -4 }, { -32951, 10, -4 }, { -49379, 10, -4 }, { 1875, 10, -4 }, { -8568, 10, -4 }, { -6276, 10, -4 }, { 31006, 10, -4 }, { 3755, 10, -4 }, { 40402, 10, -4 }, { -4426, 10, -3 }, { -38237, 10, -4 }, { 26168, 10, -4 }, { -46298, 10, -4 }, { 49379, 10, -4 }, { -33801, 10, -4 }, { 14605, 10, -4 }, { 41567, 10, -4 }, { 19018, 10, -4 }, { 11481, 10, -4 }, { -37387, 10, -4 }, { 16533, 10, -4 }, { 20336, 10, -4 }, { 12289, 10, -4 }, { 26497, 10, -4 }, { 30306, 10, -4 }, { 27098, 10, -4 }, { 30621, 10, -4 }, { 2894, 10, -3 }, { 32216, 10, -4 }, { 2325, 10, -4 }, { 30741, 10, -4 }, { 18009, 10, -4 }, { 38686, 10, -4 }, { 37868, 10, -4 }, { 4218, 10, -3 }, { -1919, 10, -4 }, { 40704, 10, -4 }, { 13765, 10, -4 }, { 46424, 10, -4 }, { 3801, 10, -4 }, { -2637, 10, -4 }, { 5497, 10, -4 }, { 9197, 10, -4 }, { 15683, 10, -4 }, { 10542, 10, -4 }, { -37385, 10, -4 }, { -43587, 10, -4 }, { -37388, 10, -4 }, { 19164, 10, -4 }, { 34474, 10, -4 }, { 24285, 10, -4 }, { 32254, 10, -4 }, { 28735, 10, -4 }, { -1221, 10, -4 }, { 29585, 10, -4 }, { 24186, 10, -4 }, { 27194, 10, -4 }, { 44332, 10, -4 }, { 43023, 10, -4 }, { 45726, 10, -4 }, { -8096, 10, -4 }, { 43336, 10, -4 }, { 17311, 10, -4 }, { 52601, 10, -4 }, { 117, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 39, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 52, 53, 53, 54, 55, 56, 57, 58, 58, 59, 60, 60, 61, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 70, 76, 76, 77, 77, 78, 78, 80, 81, 82, 83, 84, 85, 86, 87, 89, 90, 91, 92 }, aid2 { 12, 14, 27, 17, 18, 15, 20, 15, 23, 19, 22, 28, 21, 24, 19, 21, 30, 24, 31, 34, 29, 32, 29, 36, 33, 39, 37, 40, 43, 32, 38, 37, 41, 46, 35, 41, 38, 44, 47, 40, 45, 48, 49, 44, 50, 51, 53, 7, 45, 52, 54, 58, 52, 55, 50, 56, 51, 57, 54, 55, 60, 59, 61, 56, 57, 62, 63, 65, 64, 59, 66, 67, 62, 69, 63, 66, 68, 68, 65, 67, 69, 70, 70, 71, 71, 71, 80, 82, 84, 86, 83, 85, 81, 87, 88, 89, 90, 91, 92, 88, 93, 94, 93, 94 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 559, 10, 1 } }, { 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 7 }, { 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 1 }, { 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 6 }, { 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 '00000371E07E38000000000000000000000018000001820408103060C1 830400000000015400001E00100000000F28E198063208C2C00400880220D20800820000200000 088881880C880A263688B13987300865E00198A80798E8F88FC000020000100000800004000020 0001000008000000'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/C87H25NO6/c1-92-82(90)87-83(91)94-17-19-10-8-9-18(1 5-19)16-93-81(89)80(88-79(20-11-4-2-5-12-20)21-13-6-3-7-14-21)84-72-62-53-41-3 3-25-22-23-26-31-36-35-30(23)32-24(22)29-27-28(25)38(41)46-45-37(27)43-39(29)4 7-44(32)51-48(35)58-49(36)52-50-40(31)42(34(26)33)54(53)63(72)60(50)68-67(52)7 6-70(58)75-66(51)61(47)65-56(43)57-55(45)64(59(46)62)73(84)71-69(57)74(65)85(7 5,87)86(76,87)78(71)77(68)84/h2-15,72,79-80,88H,16-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "NFMOEYSUVKBECZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 177, 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 { 1179168188, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C87H25NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 11801325, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C(C45C6C7=C8C9=C6C3=C6C %10=C9C9=C%11C8=C8C%12=C7C7=C4C4=C%13C5=C3C3=C5C%131C21C2=C4C4=C7C%12=C7C%12=C %13C%14=C(C%11=C8%12)C8=C%11C%14=C%12C%14=C(C2=C4C7=C%13%14)C2=C1C5=C1C(=C63)C (=C%11C1=C%122)C%10=C98)NC(C1=CC=CC=C1)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C(C45C6C7=C8C9=C6C3=C6C %10=C9C9=C%11C8=C8C%12=C7C7=C4C4=C%13C5=C3C3=C5C%131C21C2=C4C4=C7C%12=C7C%12=C %13C%14=C(C%11=C8%12)C8=C%11C%14=C%12C%14=C(C2=C4C7=C%13%14)C2=C1C5=C1C(=C63)C (=C%11C1=C%122)C%10=C98)NC(C1=CC=CC=C1)C1=CC=CC=C1" }, { 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 { 909, 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 { 1179168188, 10, -6 } } }, count { heavy-atom 94, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }