PC-Compound ::= { id { id cid 5147169 }, 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, 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, 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, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60 }, aid2 { 19, 24, 16, 34, 18, 35, 20, 80, 22, 81, 28, 37, 29, 38, 27, 34, 35, 37, 38, 40, 95, 44, 49, 98, 16, 17, 18, 61, 19, 24, 22, 27, 62, 20, 63, 23, 64, 21, 25, 26, 31, 32, 23, 65, 66, 67, 68, 69, 29, 70, 71, 28, 30, 28, 72, 30, 73, 33, 74, 75, 76, 77, 78, 79, 82, 83, 84, 36, 39, 85, 86, 87, 41, 40, 42, 43, 44, 88, 89, 90, 91, 45, 92, 46, 93, 47, 94, 48, 96, 48, 97, 50, 51, 99, 52, 100, 101, 53, 102, 54, 103, 56, 57, 55, 104, 55, 105, 106, 58, 107, 59, 108, 60, 109, 60, 110, 111 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, 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, 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, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 17, bottom 18, below 61, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 19, below 24, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 22, bottom 27, below 62, parity any, type tetrahedral }, tetrahedral { center 18, above 3, top 15, bottom 20, below 63, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 16, bottom 23, below 64, parity any, type tetrahedral }, tetrahedral { center 20, above 4, top 18, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 22, above 5, top 17, bottom 23, below 65, parity any, type tetrahedral }, tetrahedral { center 28, above 6, top 26, bottom 27, below 72, parity any, type tetrahedral }, tetrahedral { center 29, above 7, top 25, bottom 30, below 73, parity any, type tetrahedral }, tetrahedral { center 40, above 13, top 38, bottom 44, below 88, parity any, type tetrahedral }, tetrahedral { center 44, above 14, top 40, bottom 47, below 94, 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 }, conformers { { x { { 52768, 10, -4 }, { 64338, 10, -4 }, { 71938, 10, -4 }, { 76106, 10, -4 }, { 26247, 10, -4 }, { 3673, 10, -3 }, { 7716, 10, -3 }, { 29975, 10, -4 }, { 77198, 10, -4 }, { 76422, 10, -4 }, { 24483, 10, -4 }, { 64912, 10, -4 }, { 91302, 10, -4 }, { 69395, 10, -4 }, { 5304, 10, -3 }, { 54559, 10, -4 }, { 43801, 10, -4 }, { 62279, 10, -4 }, { 46344, 10, -4 }, { 66106, 10, -4 }, { 62279, 10, -4 }, { 35441, 10, -4 }, { 36721, 10, -4 }, { 6105, 10, -3 }, { 72837, 10, -4 }, { 5304, 10, -3 }, { 39975, 10, -4 }, { 43801, 10, -4 }, { 70089, 10, -4 }, { 60457, 10, -4 }, { 65255, 10, -4 }, { 73387, 10, -4 }, { 58182, 10, -4 }, { 67419, 10, -4 }, { 79009, 10, -4 }, { 6072, 10, -3 }, { 27071, 10, -4 }, { 74572, 10, -4 }, { 88669, 10, -4 }, { 81643, 10, -4 }, { 2, 10, 0 }, { 91257, 10, -4 }, { 9574, 10, -3 }, { 79055, 10, -4 }, { 100916, 10, -4 }, { 105399, 10, -4 }, { 86126, 10, -4 }, { 107987, 10, -4 }, { 66807, 10, -4 }, { 95785, 10, -4 }, { 83537, 10, -4 }, { 57148, 10, -4 }, { 102856, 10, -4 }, { 90608, 10, -4 }, { 100268, 10, -4 }, { 5456, 10, -3 }, { 50077, 10, -4 }, { 449, 10, -2 }, { 40418, 10, -4 }, { 37829, 10, -4 }, { 58433, 10, -4 }, { 48186, 10, -4 }, { 62684, 10, -4 }, { 42579, 10, -4 }, { 34714, 10, -4 }, { 30528, 10, -4 }, { 35363, 10, -4 }, { 64869, 10, -4 }, { 6593, 10, -3 }, { 76582, 10, -4 }, { 78384, 10, -4 }, { 3772, 10, -3 }, { 68532, 10, -4 }, { 71244, 10, -4 }, { 6686, 10, -3 }, { 59267, 10, -4 }, { 74992, 10, -4 }, { 79376, 10, -4 }, { 71782, 10, -4 }, { 79206, 10, -4 }, { 21285, 10, -4 }, { 6422, 10, -3 }, { 56772, 10, -4 }, { 52145, 10, -4 }, { 56117, 10, -4 }, { 56566, 10, -4 }, { 65323, 10, -4 }, { 86027, 10, -4 }, { 24384, 10, -4 }, { 15616, 10, -4 }, { 15616, 10, -4 }, { 86873, 10, -4 }, { 94135, 10, -4 }, { 7467, 10, -3 }, { 92907, 10, -4 }, { 102521, 10, -4 }, { 109783, 10, -4 }, { 65011, 10, -4 }, { 113976, 10, -4 }, { 72984, 10, -4 }, { 67348, 10, -4 }, { 9739, 10, -3 }, { 77549, 10, -4 }, { 108845, 10, -4 }, { 89004, 10, -4 }, { 104652, 10, -4 }, { 58944, 10, -4 }, { 51682, 10, -4 }, { 43296, 10, -4 }, { 36034, 10, -4 }, { 31841, 10, -4 } }, y { { -55682, 10, -4 }, { -43057, 10, -4 }, { -29424, 10, -4 }, { -17597, 10, -4 }, { -29115, 10, -4 }, { -1287, 10, -4 }, { 6523, 10, -4 }, { -17597, 10, -4 }, { -5466, 10, -3 }, { -46154, 10, -4 }, { -13535, 10, -4 }, { 1877, 10, -3 }, { 20665, 10, -4 }, { 355, 10, -2 }, { -30663, 10, -4 }, { -40968, 10, -4 }, { -26836, 10, -4 }, { -26836, 10, -4 }, { -47372, 10, -4 }, { -17597, 10, -4 }, { -8358, 10, -4 }, { -33049, 10, -4 }, { -43386, 10, -4 }, { -49224, 10, -4 }, { -1018, 10, -3 }, { -4532, 10, -4 }, { -17597, 10, -4 }, { -8358, 10, -4 }, { -549, 10, -4 }, { 22, 10, -2 }, { 275, 10, -3 }, { -5382, 10, -4 }, { 11937, 10, -4 }, { -52571, 10, -4 }, { -36495, 10, -4 }, { -59995, 10, -4 }, { -3875, 10, -4 }, { 16182, 10, -4 }, { -33907, 10, -4 }, { 23253, 10, -4 }, { 3196, 10, -4 }, { -24248, 10, -4 }, { -40978, 10, -4 }, { 32912, 10, -4 }, { -2166, 10, -3 }, { -3839, 10, -3 }, { 39983, 10, -4 }, { -28731, 10, -4 }, { 4516, 10, -3 }, { 37395, 10, -4 }, { 49642, 10, -4 }, { 47748, 10, -4 }, { 44466, 10, -4 }, { 56714, 10, -4 }, { 54125, 10, -4 }, { 57407, 10, -4 }, { 40677, 10, -4 }, { 59995, 10, -4 }, { 43265, 10, -4 }, { 52924, 10, -4 }, { -33721, 10, -4 }, { -22452, 10, -4 }, { -33023, 10, -4 }, { -52298, 10, -4 }, { -26892, 10, -4 }, { -43084, 10, -4 }, { -49436, 10, -4 }, { -54108, 10, -4 }, { -45398, 10, -4 }, { -15121, 10, -4 }, { -741, 10, -3 }, { -9568, 10, -4 }, { 5453, 10, -4 }, { 1145, 10, -4 }, { 8739, 10, -4 }, { 4354, 10, -4 }, { -11371, 10, -4 }, { -3777, 10, -4 }, { 607, 10, -4 }, { -12228, 10, -4 }, { -32833, 10, -4 }, { 13348, 10, -4 }, { 17975, 10, -4 }, { 10527, 10, -4 }, { -55842, 10, -4 }, { -64598, 10, -4 }, { -64149, 10, -4 }, { 27637, 10, -4 }, { 758, 10, -3 }, { 758, 10, -3 }, { -1188, 10, -4 }, { -19864, 10, -4 }, { -46967, 10, -4 }, { 28528, 10, -4 }, { 14676, 10, -4 }, { -15671, 10, -4 }, { -42774, 10, -4 }, { 31116, 10, -4 }, { -27126, 10, -4 }, { 457, 10, -2 }, { 51336, 10, -4 }, { 31406, 10, -4 }, { 51247, 10, -4 }, { 42861, 10, -4 }, { 62702, 10, -4 }, { 58509, 10, -4 }, { 61791, 10, -4 }, { 34688, 10, -4 }, { 65984, 10, -4 }, { 38881, 10, -4 }, { 54529, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 17, 18, 19, 20, 22, 28, 29, 39, 39, 40, 42, 43, 44, 45, 46, 47, 47, 50, 51, 52, 52, 53, 54, 56, 57, 58, 59 }, aid2 { 18, 2, 27, 3, 23, 4, 5, 6, 7, 42, 43, 13, 45, 46, 14, 48, 48, 50, 51, 53, 54, 56, 57, 55, 55, 58, 59, 60, 60 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 166, 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 14 }, { 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 4 }, { 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 15 }, { 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 '00000371F07E3C000000000000000000000000004800000000003060C1 8200001A2000815000001E00100800000F7CE19806320882C006008802A0D20802820000240000 088881480CC80B363E80B51D86710867F0019BA987DAECFCCF8000000000000000420006100030 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/C46H51NO13/c1-25-32(58-43(54)39(52)37(29-17-11-7-12 -18-29)47-23-28-15-9-6-10-16-28)22-46(55)41(59-42(53)30-19-13-8-14-20-30)36-34 (31(50)21-33-45(36,24-56-33)60-27(3)49)38(51)40(57-26(2)48)35(25)44(46,4)5/h6- 20,31-34,36-37,39-41,47,50,52,55H,21-24H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AYLHMDCDBUYDGJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 22, 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 { 825336041, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C46H51NO13" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 82589604, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C2C(C(=O)C3C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5 )NCC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C2C(C(=O)C3C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5 )NCC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)OC(=O)C" }, { 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 { 204, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 825336041, 10, -6 } } }, count { heavy-atom 60, atom-chiral 11, atom-chiral-def 0, atom-chiral-undef 11, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }