PC-Compound ::= { id { id cid 16155013 }, 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 }, 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, 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, 30, 31, 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, 55, 56, 56, 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, 75, 75, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84 }, aid2 { 36, 35, 73, 6, 7, 9, 10, 5, 8, 11, 15, 8, 12, 16, 7, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 56, 85, 86, 37, 38, 59, 87, 88, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 89, 90, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 71, 91, 92, 60, 62, 61, 63, 72, 93, 94, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 95, 96, 75, 97, 98, 80, 81, 76, 77, 78, 79, 78, 99, 79, 100, 101, 102, 82, 103, 83, 104, 84, 105, 84, 106, 107 }, 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, double, single, 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, double, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 23, below 35, 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 }, conformers { { x { { 4795, 10, -3 }, { 102467, 10, -4 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 94647, 10, -4 }, { 63524, 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 }, { 10449, 10, -3 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 69433, 10, -4 }, { 82228, 10, -4 }, { 48558, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 63367, 10, -4 }, { 54346, 10, -4 }, { 98192, 10, -4 }, { 78011, 10, -4 }, { 94095, 10, -4 }, { 57925, 10, -4 }, { 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 }, { 88983, 10, -4 }, { 79498, 10, -4 }, { 112256, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 78134, 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 }, { 116865, 10, -4 }, { 88419, 10, -4 }, { 101915, 10, -4 }, { 117676, 10, -4 }, { 98857, 10, -4 }, { 11113, 10, -3 }, { 114578, 10, -4 }, { 104854, 10, -4 }, { 108001, 10, -4 }, { 110286, 10, -4 }, { 92992, 10, -4 }, { 109735, 10, -4 }, { 92441, 10, -4 }, { 100812, 10, -4 }, { 110131, 10, -4 }, { 101215, 10, -4 }, { 63351, 10, -4 }, { 73833, 10, -4 }, { 88563, 10, -4 }, { 60639, 10, -4 }, { 118447, 10, -4 }, { 107281, 10, -4 }, { 72916, 10, -4 }, { 80629, 10, -4 }, { 122747, 10, -4 }, { 11088, 10, -3 }, { 84789, 10, -4 }, { 88662, 10, -4 }, { 106349, 10, -4 }, { 120062, 10, -4 }, { 99939, 10, -4 }, { 112044, 10, -4 }, { 115819, 10, -4 }, { 87802, 10, -4 }, { 114925, 10, -4 }, { 86909, 10, -4 }, { 10047, 10, -3 } }, y { { -17556, 10, -4 }, { 29375, 10, -4 }, { 9307, 10, -4 }, { -20132, 10, -4 }, { -15132, 10, -4 }, { 19298, 10, -4 }, { 1392, 10, -3 }, { -25136, 10, -4 }, { 215, 10, -4 }, { 10283, 10, -4 }, { -15132, 10, -4 }, { -5132, 10, -4 }, { -5132, 10, -4 }, { -132, 10, -4 }, { -30547, 10, -4 }, { -202, 10, -2 }, { 12714, 10, -4 }, { 26406, 10, -4 }, { -4924, 10, -4 }, { 15561, 10, -4 }, { -20478, 10, -4 }, { -63, 10, -4 }, { 10112, 10, -4 }, { 2528, 10, -4 }, { 24607, 10, -4 }, { -33881, 10, -4 }, { -31618, 10, -4 }, { -8084, 10, -4 }, { -1534, 10, -3 }, { 10353, 10, -4 }, { -35824, 10, -4 }, { -30616, 10, -4 }, { 21607, 10, -4 }, { 36552, 10, -4 }, { 23905, 10, -4 }, { -1685, 10, -3 }, { -17067, 10, -4 }, { 2768, 10, -3 }, { -24149, 10, -4 }, { 13002, 10, -4 }, { -4194, 10, -3 }, { -12845, 10, -4 }, { -45926, 10, -4 }, { -30853, 10, -4 }, { 1056, 10, -4 }, { 41867, 10, -4 }, { -33842, 10, -4 }, { 5793, 10, -4 }, { -9387, 10, -4 }, { 37687, 10, -4 }, { -48901, 10, -4 }, { -22959, 10, -4 }, { -41008, 10, -4 }, { 3915, 10, -3 }, { 42884, 10, -4 }, { 2964, 10, -4 }, { -59329, 10, -4 }, { -3567, 10, -4 }, { -39855, 10, -4 }, { -50875, 10, -4 }, { 25439, 10, -4 }, { -56067, 10, -4 }, { -28429, 10, -4 }, { -44509, 10, -4 }, { -4991, 10, -3 }, { -20103, 10, -4 }, { -56891, 10, -4 }, { -38582, 10, -4 }, { -39903, 10, -4 }, { -30203, 10, -4 }, { -6531, 10, -4 }, { -42228, 10, -4 }, { 3936, 10, -3 }, { -17054, 10, -4 }, { -4067, 10, -3 }, { -24705, 10, -4 }, { -27144, 10, -4 }, { -32581, 10, -4 }, { -35398, 10, -4 }, { 44829, 10, -4 }, { 43874, 10, -4 }, { 54814, 10, -4 }, { 53859, 10, -4 }, { 59329, 10, -4 }, { 12686, 10, -4 }, { 4848, 10, -4 }, { -35086, 10, -4 }, { -29514, 10, -4 }, { 26704, 10, -4 }, { -11276, 10, -4 }, { 3294, 10, -4 }, { -735, 10, -4 }, { -43204, 10, -4 }, { -3418, 10, -3 }, { -8491, 10, -4 }, { -8151, 10, -4 }, { -47255, 10, -4 }, { -36033, 10, -4 }, { -20758, 10, -4 }, { -30036, 10, -4 }, { -28802, 10, -4 }, { -40098, 10, -4 }, { 4203, 10, -3 }, { 40483, 10, -4 }, { 58206, 10, -4 }, { 56658, 10, -4 }, { 6552, 10, -3 } }, 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, 7, 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, 30, 31, 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, 54, 54, 55, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 75, 75, 76, 77, 80, 81, 82, 83 }, aid2 { 15, 16, 35, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 80, 81, 76, 77, 78, 79, 78, 79, 82, 83, 84, 84 } } } } } }, 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 { 469, 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/C82H23NO/c84-17-78-15-5-7-19-12-10-18(11-13-19)6-4- 14-77(16-83-20-8-2-1-3-9-20)79-69-55-45-34-25-21-22-24-29-23(21)30-27-32(25)40 (45)51-43-36(27)47-38(30)49-42(29)50-39-31(24)28-33-26(22)35(34)46-41(33)52-44 -37(28)48(39)62-66-54(44)64(60(52)70(79)56(46)55)74-68-67-73(80(74,77)79)63(59 (51)69)53(43)65-61(47)71-57(49)58(50)72(62)82(78,76(66)68)81(71,78)75(65)67/h1 -3,8-13,16-17H,4-7,14-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UTEUXIHQFYUKJC-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 { 158, 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 { 1037177964, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C82H23NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 103806612, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= CC=C1)C=O)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= CC=C1)C=O)C=C2" }, { 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 { 1037177964, 10, -6 } } }, count { heavy-atom 84, 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 } }