PC-Compound ::= { id { id cid 16156080 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 54, 55, 55, 56, 57, 57, 58, 58, 59, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86 }, aid2 { 36, 35, 73, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 54, 87, 88, 37, 38, 59, 89, 90, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 91, 92, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 71, 93, 94, 56, 65, 66, 60, 62, 61, 63, 72, 95, 96, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 97, 98, 75, 99, 100, 78, 79, 76, 101, 102, 77, 103, 104, 80, 81, 82, 83, 84, 105, 85, 106, 82, 107, 83, 108, 109, 110, 86, 111, 86, 112, 113 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 26, below 36, 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 }, conformers { { x { { 93534, 10, -4 }, { 6026, 10, -3 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 10, -4 }, { 89786, 10, -4 }, { 72347, 10, -4 }, { 80847, 10, -4 }, { 63526, 10, -4 }, { 80847, 10, -4 }, { 72187, 10, -4 }, { 72347, 10, -4 }, { 54426, 10, -4 }, { 103764, 10, -4 }, { 7847, 10, -3 }, { 98847, 10, -4 }, { 63367, 10, -4 }, { 89786, 10, -4 }, { 54426, 10, -4 }, { 53673, 10, -4 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 90157, 10, -4 }, { 82228, 10, -4 }, { 48558, 10, -4 }, { 63367, 10, -4 }, { 54346, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 98192, 10, -4 }, { 78011, 10, -4 }, { 58524, 10, -4 }, { 9908, 10, -3 }, { 111844, 10, -4 }, { 58364, 10, -4 }, { 104207, 10, -4 }, { 44212, 10, -4 }, { 8401, 10, -3 }, { 39411, 10, -4 }, { 66139, 10, -4 }, { 44037, 10, -4 }, { 11972, 10, -3 }, { 69356, 10, -4 }, { 100687, 10, -4 }, { 36613, 10, -4 }, { 118961, 10, -4 }, { 601, 10, -2 }, { 76182, 10, -4 }, { 37403, 10, -4 }, { 46352, 10, -4 }, { 45141, 10, -4 }, { 88983, 10, -4 }, { 79498, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 82932, 10, -4 }, { 85438, 10, -4 }, { 38731, 10, -4 }, { 68548, 10, -4 }, { 28845, 10, -4 }, { 36818, 10, -4 }, { 27984, 10, -4 }, { 21458, 10, -4 }, { 58109, 10, -4 }, { 28569, 10, -4 }, { 2, 10, 0 }, { 22777, 10, -4 }, { 38878, 10, -4 }, { 73777, 10, -4 }, { 52601, 10, -4 }, { 35578, 10, -4 }, { 63707, 10, -4 }, { 35609, 10, -4 }, { 53842, 10, -4 }, { 43203, 10, -4 }, { 54336, 10, -4 }, { 43732, 10, -4 }, { 38966, 10, -4 }, { 49966, 10, -4 }, { 45278, 10, -4 }, { 35543, 10, -4 }, { 46677, 10, -4 }, { 3728, 10, -3 }, { 4852, 10, -3 }, { 56096, 10, -4 }, { 9635, 10, -3 }, { 85135, 10, -4 }, { 52324, 10, -4 }, { 105267, 10, -4 }, { 39142, 10, -4 }, { 49306, 10, -4 }, { 88685, 10, -4 }, { 79385, 10, -4 }, { 32698, 10, -4 }, { 44321, 10, -4 }, { 7845, 10, -3 }, { 72098, 10, -4 }, { 29904, 10, -4 }, { 41694, 10, -4 }, { 66781, 10, -4 }, { 64083, 10, -4 }, { 42126, 10, -4 }, { 60162, 10, -4 }, { 48006, 10, -4 }, { 33541, 10, -4 }, { 55298, 10, -4 }, { 41141, 10, -4 }, { 29717, 10, -4 }, { 47754, 10, -4 }, { 3253, 10, -3 } }, y { { 8368, 10, -4 }, { -31912, 10, -4 }, { 2104, 10, -3 }, { -8399, 10, -4 }, { -3399, 10, -4 }, { 3103, 10, -3 }, { -13404, 10, -4 }, { 25652, 10, -4 }, { 11947, 10, -4 }, { 22016, 10, -4 }, { -3399, 10, -4 }, { 6601, 10, -4 }, { 6601, 10, -4 }, { 11601, 10, -4 }, { -18814, 10, -4 }, { -8468, 10, -4 }, { 24446, 10, -4 }, { 38138, 10, -4 }, { 6809, 10, -4 }, { 27293, 10, -4 }, { -8746, 10, -4 }, { 11669, 10, -4 }, { -11054, 10, -4 }, { 1426, 10, -3 }, { 3634, 10, -3 }, { 3473, 10, -3 }, { -19886, 10, -4 }, { 3648, 10, -4 }, { -24092, 10, -4 }, { -18884, 10, -4 }, { -3607, 10, -4 }, { 22085, 10, -4 }, { 33339, 10, -4 }, { 48285, 10, -4 }, { -22064, 10, -4 }, { 16689, 10, -4 }, { -5334, 10, -4 }, { 39412, 10, -4 }, { -12417, 10, -4 }, { 24735, 10, -4 }, { -30208, 10, -4 }, { -1112, 10, -4 }, { -34193, 10, -4 }, { -19121, 10, -4 }, { 12789, 10, -4 }, { 536, 10, -2 }, { -22109, 10, -4 }, { 17525, 10, -4 }, { 2346, 10, -4 }, { 4942, 10, -3 }, { -37169, 10, -4 }, { -11226, 10, -4 }, { -29276, 10, -4 }, { -5596, 10, -4 }, { 50882, 10, -4 }, { 54616, 10, -4 }, { -47597, 10, -4 }, { 8166, 10, -4 }, { 41828, 10, -4 }, { -39143, 10, -4 }, { 37172, 10, -4 }, { -44334, 10, -4 }, { -16697, 10, -4 }, { -32776, 10, -4 }, { -38177, 10, -4 }, { -837, 10, -3 }, { -45158, 10, -4 }, { -2685, 10, -3 }, { -28171, 10, -4 }, { -1847, 10, -3 }, { 2362, 10, -4 }, { 46157, 10, -4 }, { -3834, 10, -3 }, { 11937, 10, -4 }, { 47236, 10, -4 }, { 22065, 10, -4 }, { 44946, 10, -4 }, { -3492, 10, -3 }, { -48188, 10, -4 }, { 27901, 10, -4 }, { 31619, 10, -4 }, { 35724, 10, -4 }, { 3954, 10, -3 }, { -41348, 10, -4 }, { -54616, 10, -4 }, { -51196, 10, -4 }, { -14502, 10, -4 }, { -5347, 10, -4 }, { 35024, 10, -4 }, { 31094, 10, -4 }, { -22064, 10, -4 }, { 16291, 10, -4 }, { -7159, 10, -4 }, { -1003, 10, -4 }, { 44141, 10, -4 }, { 36743, 10, -4 }, { 2858, 10, -4 }, { 5331, 10, -4 }, { 50232, 10, -4 }, { 40189, 10, -4 }, { 14437, 10, -4 }, { 12952, 10, -4 }, { 5262, 10, -3 }, { 41048, 10, -4 }, { -28814, 10, -4 }, { -50308, 10, -4 }, { 2341, 10, -3 }, { 34621, 10, -4 }, { 32561, 10, -4 }, { 44158, 10, -4 }, { -39227, 10, -4 }, { -60722, 10, -4 }, { -55181, 10, -4 } }, style { annotation { wavy, wavy, 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, 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 { 4, 5, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 27, 28, 29, 29, 30, 31, 32, 33, 33, 34, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 55, 55, 56, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 76, 76, 77, 77, 78, 79, 80, 81, 84, 85 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 37, 38, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 56, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 78, 79, 80, 81, 82, 83, 84, 85, 82, 83, 86, 86 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 473, 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 2 }, { 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 0 }, { 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 3 }, { 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 '00000371E07E2000000000000000000000001830000183060C103060C1 830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C400820000200200 08880120648808203280919180200060800008C8071888C08FC000020000100000800004000020 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/C84H27NO/c86-19-80-17-7-5-9-21-14-12-20(13-15-21)8- 4-6-16-79(18-85-22-10-2-1-3-11-22)81-71-57-51-40-32-25-23-24-26-31(25)44(51)52 -41-33(26)30-35-28(24)37-36-27(23)34-29(32)38-45-53-42(34)47(36)59-60-48(37)43 (35)54-46-39(30)50(41)62-66-56(46)68-64(54)74(60)83(80)73(59)63(53)67-55(45)65 (61(71)49(38)40)75(81)69-70(78(68)84(80,83)77(67)69)76(66)82(79,81)72(62)58(52 )57/h1-3,10-15,18-19H,4-9,16-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZLRWFUZIYVVKDU-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 { 169, 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 { 1065209264, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C84H27NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 106611928, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5C7 =C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C%1 0C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC1= 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 "C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5C7 =C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C%1 0C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC1= 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 { 294, 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 { 1065209264, 10, -6 } } }, count { heavy-atom 86, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }