PC-Compounds ::= { { id { id cid 44397933 }, 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 }, element { i, i, n, 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, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 39, 39, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 64, 64, 65, 66, 67, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74 }, aid2 { 27, 30, 69, 70, 34, 35, 71, 72, 6, 10, 13, 27, 12, 24, 30, 15, 16, 19, 34, 14, 18, 23, 35, 10, 11, 17, 75, 18, 14, 26, 76, 21, 39, 77, 17, 20, 32, 78, 22, 29, 79, 20, 31, 80, 19, 28, 25, 21, 38, 81, 25, 33, 82, 36, 37, 83, 28, 41, 26, 40, 84, 85, 37, 42, 45, 86, 87, 88, 38, 42, 40, 43, 44, 46, 89, 90, 91, 92, 93, 43, 51, 94, 48, 47, 41, 49, 44, 50, 52, 54, 53, 46, 55, 56, 49, 58, 50, 57, 60, 61, 57, 59, 55, 58, 54, 56, 59, 65, 64, 63, 62, 66, 61, 62, 63, 67, 68, 65, 66, 67, 68, 68, 95, 96, 97, 98, 99, 100, 73, 101, 102, 74, 103, 104, 105, 106, 107, 108, 109, 110 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 24, below 30, parity any, type tetrahedral }, tetrahedral { center 7, above 15, top 16, bottom 19, below 34, parity any, type tetrahedral }, tetrahedral { center 8, above 14, top 18, bottom 23, below 35, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 75, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 26, below 76, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 21, bottom 39, below 77, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 11, bottom 32, below 78, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 22, bottom 29, below 79, parity any, type tetrahedral }, tetrahedral { center 16, above 7, top 20, bottom 31, below 80, parity any, type tetrahedral }, tetrahedral { center 21, above 12, top 20, bottom 38, below 81, parity any, type tetrahedral }, tetrahedral { center 22, above 15, top 25, bottom 33, below 82, parity any, type tetrahedral }, tetrahedral { center 23, above 8, top 36, bottom 37, below 83, parity any, type tetrahedral }, tetrahedral { center 29, above 15, top 42, bottom 45, below 86, parity any, type tetrahedral }, tetrahedral { center 33, above 22, top 44, bottom 46, below 89, parity any, type tetrahedral }, tetrahedral { center 36, above 23, top 43, bottom 51, 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 }, conformers { { x { { 0, 10, 0 }, { 90421, 10, -4 }, { 98172, 10, -4 }, { 102758, 10, -4 }, { 91103, 10, -4 }, { 82443, 10, -4 }, { 95099, 10, -4 }, { 108703, 10, -4 }, { 108703, 10, -4 }, { 99763, 10, -4 }, { 117763, 10, -4 }, { 73343, 10, -4 }, { 91264, 10, -4 }, { 117763, 10, -4 }, { 87464, 10, -4 }, { 85056, 10, -4 }, { 101144, 10, -4 }, { 99763, 10, -4 }, { 102926, 10, -4 }, { 82283, 10, -4 }, { 73262, 10, -4 }, { 97489, 10, -4 }, { 10469, 10, -3 }, { 82443, 10, -4 }, { 119604, 10, -4 }, { 123123, 10, -4 }, { 103585, 10, -4 }, { 91103, 10, -4 }, { 77026, 10, -4 }, { 83371, 10, -4 }, { 65269, 10, -4 }, { 125125, 10, -4 }, { 104354, 10, -4 }, { 99141, 10, -4 }, { 105947, 10, -4 }, { 112738, 10, -4 }, { 91264, 10, -4 }, { 62954, 10, -4 }, { 67475, 10, -4 }, { 13076, 10, -3 }, { 73343, 10, -4 }, { 68361, 10, -4 }, { 12268, 10, -3 }, { 137878, 10, -4 }, { 7692, 10, -3 }, { 85459, 10, -4 }, { 56319, 10, -4 }, { 82283, 10, -4 }, { 58328, 10, -4 }, { 73262, 10, -4 }, { 97386, 10, -4 }, { 47486, 10, -4 }, { 138636, 10, -4 }, { 132703, 10, -4 }, { 57117, 10, -4 }, { 147686, 10, -4 }, { 87232, 10, -4 }, { 47761, 10, -4 }, { 130516, 10, -4 }, { 5553, 10, -3 }, { 63128, 10, -4 }, { 51266, 10, -4 }, { 7728, 10, -3 }, { 148542, 10, -4 }, { 40374, 10, -4 }, { 119762, 10, -4 }, { 57647, 10, -4 }, { 108955, 10, -4 }, { 97127, 10, -4 }, { 107308, 10, -4 }, { 111099, 10, -4 }, { 112749, 10, -4 }, { 110492, 10, -4 }, { 118124, 10, -4 }, { 112907, 10, -4 }, { 123733, 10, -4 }, { 67294, 10, -4 }, { 123499, 10, -4 }, { 86735, 10, -4 }, { 83427, 10, -4 }, { 68845, 10, -4 }, { 99147, 10, -4 }, { 102793, 10, -4 }, { 106632, 10, -4 }, { 10919, 10, -3 }, { 78612, 10, -4 }, { 82864, 10, -4 }, { 77172, 10, -4 }, { 99576, 10, -4 }, { 103304, 10, -4 }, { 93227, 10, -4 }, { 110421, 10, -4 }, { 99918, 10, -4 }, { 115478, 10, -4 }, { 103293, 10, -4 }, { 96479, 10, -4 }, { 90961, 10, -4 }, { 10983, 10, -3 }, { 112972, 10, -4 }, { 104786, 10, -4 }, { 117128, 10, -4 }, { 113569, 10, -4 }, { 118476, 10, -4 }, { 111405, 10, -4 }, { 104303, 10, -4 }, { 110115, 10, -4 }, { 11668, 10, -3 }, { 112897, 10, -4 }, { 121457, 10, -4 }, { 123352, 10, -4 } }, y { { 66589, 10, -4 }, { 0, 10, 0 }, { 115685, 10, -4 }, { 88992, 10, -4 }, { 93441, 10, -4 }, { 98441, 10, -4 }, { 64671, 10, -4 }, { 113787, 10, -4 }, { 93094, 10, -4 }, { 98441, 10, -4 }, { 98233, 10, -4 }, { 93372, 10, -4 }, { 83026, 10, -4 }, { 108649, 10, -4 }, { 57506, 10, -4 }, { 67647, 10, -4 }, { 81954, 10, -4 }, { 108441, 10, -4 }, { 71632, 10, -4 }, { 77748, 10, -4 }, { 82956, 10, -4 }, { 54243, 10, -4 }, { 12288, 10, -3 }, { 108441, 10, -4 }, { 79731, 10, -4 }, { 89423, 10, -4 }, { 101719, 10, -4 }, { 113441, 10, -4 }, { 56682, 10, -4 }, { 11339, 10, -3 }, { 72564, 10, -4 }, { 1161, 10, -2 }, { 62697, 10, -4 }, { 76765, 10, -4 }, { 101338, 10, -4 }, { 129584, 10, -4 }, { 123856, 10, -4 }, { 82719, 10, -4 }, { 105488, 10, -4 }, { 96506, 10, -4 }, { 113509, 10, -4 }, { 6256, 10, -3 }, { 126286, 10, -4 }, { 104185, 10, -4 }, { 46293, 10, -4 }, { 40374, 10, -4 }, { 90613, 10, -4 }, { 129133, 10, -4 }, { 100728, 10, -4 }, { 123925, 10, -4 }, { 139978, 10, -4 }, { 7499, 10, -3 }, { 114629, 10, -4 }, { 123257, 10, -4 }, { 68545, 10, -4 }, { 119732, 10, -4 }, { 13818, 10, -3 }, { 85143, 10, -4 }, { 13357, 10, -3 }, { 119365, 10, -4 }, { 126575, 10, -4 }, { 110006, 10, -4 }, { 141252, 10, -4 }, { 130086, 10, -4 }, { 9347, 10, -3 }, { 135288, 10, -4 }, { 139012, 10, -4 }, { 13663, 10, -3 }, { 12563, 10, -3 }, { 119753, 10, -4 }, { 83475, 10, -4 }, { 89431, 10, -4 }, { 73494, 10, -4 }, { 80999, 10, -4 }, { 88538, 10, -4 }, { 99906, 10, -4 }, { 92009, 10, -4 }, { 106294, 10, -4 }, { 51349, 10, -4 }, { 61665, 10, -4 }, { 87307, 10, -4 }, { 48269, 10, -4 }, { 128782, 10, -4 }, { 9632, 10, -3 }, { 10437, 10, -3 }, { 62675, 10, -4 }, { 119569, 10, -4 }, { 113328, 10, -4 }, { 66649, 10, -4 }, { 72171, 10, -4 }, { 78627, 10, -4 }, { 97045, 10, -4 }, { 102783, 10, -4 }, { 135146, 10, -4 }, { 126279, 10, -4 }, { 131797, 10, -4 }, { 124982, 10, -4 }, { 114089, 10, -4 }, { 122274, 10, -4 }, { 125417, 10, -4 }, { 8203, 10, -3 }, { 89162, 10, -4 }, { 91806, 10, -4 }, { 95484, 10, -4 }, { 7387, 10, -3 }, { 67305, 10, -4 }, { 73117, 10, -4 }, { 77666, 10, -4 }, { 75771, 10, -4 }, { 84332, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, 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 }, aid1 { 5, 6, 7, 8, 9, 11, 12, 14, 15, 16, 21, 22, 23, 24, 24, 28, 29, 31, 31, 32, 32, 33, 36, 37, 38, 39, 39, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 64, 64, 65, 66, 67 }, aid2 { 27, 30, 34, 35, 17, 26, 39, 32, 29, 31, 38, 25, 37, 28, 41, 37, 45, 38, 42, 40, 43, 46, 51, 48, 47, 41, 49, 44, 50, 52, 54, 53, 46, 55, 56, 49, 58, 50, 57, 60, 61, 57, 59, 55, 58, 54, 56, 59, 65, 64, 63, 62, 66, 61, 62, 63, 67, 68, 65, 66, 67, 68, 68 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 358, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07F00000003000000000000000000000001E3060C183060 C1830000000040815400001C00000000000F00C118040200C30000008002004000000200002000 000088000800880820228090118420002080008888071080C00FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C70H36N2.2HI/c1-5-72(6-2)7-67-57-42-31-24-14-11-1 2-15-13(14)17-19-25-23(15)32-28-18(12)22-21-16(11)20-26(24)39(42)45-40-30(20)3 4(21)49-50-35(22)36(28)51-56-63(50)69-9-71(3,4)10-70(69)64(54(60(45)67)52(40)6 2(49)69)55-53-48-41-37(29(19)33(27(17)31)46(57)47(41)61(55)67)44-38(25)43(32)5 9(51)68(8-72,58(44)48)65(56)66(53)70;;/h33,42-43,46,48,52-53,57-60,62H,5-10H2, 1-4H3;2*1H/q+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "REERHTFKYOFDSS-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1158.09679" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C70H36I2N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1158.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5 =C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C% 12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8= C46)CC.[I-].[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5 =C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C% 12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8= C46)CC.[I-].[I-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1158.09679" } }, count { heavy-atom 74, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }