PC-Compounds ::= { { id { id cid 17749011 }, 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, 120, 121, 122, 123, 124, 125, 126, 127, 128 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95 }, aid2 { 81, 83, 82, 84, 19, 25, 71, 20, 26, 72, 7, 9, 11, 19, 8, 10, 12, 20, 13, 15, 25, 14, 16, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 69, 97, 70, 98, 32, 31, 27, 31, 28, 32, 99, 100, 101, 102, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 41, 44, 42, 43, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 56, 55, 55, 56, 57, 61, 58, 62, 63, 64, 65, 66, 61, 63, 62, 64, 67, 68, 66, 65, 67, 68, 68, 73, 74, 75, 76, 103, 104, 105, 106, 107, 108, 77, 109, 78, 110, 79, 111, 80, 112, 81, 113, 81, 114, 82, 115, 82, 116, 85, 117, 118, 86, 119, 120, 87, 88, 89, 90, 91, 121, 92, 122, 93, 123, 94, 124, 95, 125, 95, 126, 96, 127, 96, 128, 96 }, 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, double, double, single, single, double, single, double, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 5, bottom 69, below 97, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 6, bottom 70, below 98, parity clockwise, 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, 120, 121, 122, 123, 124, 125, 126, 127, 128 }, conformers { { x { { 114907, 10, -4 }, { 47583, 10, -4 }, { 123833, 10, -4 }, { 77798, 10, -4 }, { 110386, 10, -4 }, { 70729, 10, -4 }, { 118243, 10, -4 }, { 62068, 10, -4 }, { 102749, 10, -4 }, { 79389, 10, -4 }, { 104751, 10, -4 }, { 70889, 10, -4 }, { 8398, 10, -3 }, { 62068, 10, -4 }, { 118262, 10, -4 }, { 52968, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 11384, 10, -3 }, { 83211, 10, -4 }, { 97389, 10, -4 }, { 8077, 10, -3 }, { 99229, 10, -4 }, { 79389, 10, -4 }, { 126554, 10, -4 }, { 62997, 10, -4 }, { 77114, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 61909, 10, -4 }, { 82552, 10, -4 }, { 88328, 10, -4 }, { 112329, 10, -4 }, { 52888, 10, -4 }, { 65085, 10, -4 }, { 52968, 10, -4 }, { 113273, 10, -4 }, { 471, 10, -2 }, { 74725, 10, -4 }, { 84316, 10, -4 }, { 6709, 10, -3 }, { 70889, 10, -4 }, { 92364, 10, -4 }, { 64681, 10, -4 }, { 110142, 10, -4 }, { 42579, 10, -4 }, { 56546, 10, -4 }, { 52888, 10, -4 }, { 77012, 10, -4 }, { 44894, 10, -4 }, { 56651, 10, -4 }, { 61909, 10, -4 }, { 114412, 10, -4 }, { 37953, 10, -4 }, { 47986, 10, -4 }, { 66858, 10, -4 }, { 99388, 10, -4 }, { 35945, 10, -4 }, { 36743, 10, -4 }, { 42754, 10, -4 }, { 2, 10, 0 }, { 35156, 10, -4 }, { 27112, 10, -4 }, { 56906, 10, -4 }, { 46696, 10, -4 }, { 27387, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 118731, 10, -4 }, { 73699, 10, -4 }, { 130019, 10, -4 }, { 77798, 10, -4 }, { 121376, 10, -4 }, { 114928, 10, -4 }, { 64852, 10, -4 }, { 68933, 10, -4 }, { 121604, 10, -4 }, { 115165, 10, -4 }, { 57241, 10, -4 }, { 61039, 10, -4 }, { 1194, 10, -2 }, { 51358, 10, -4 }, { 108416, 10, -4 }, { 46161, 10, -4 }, { 100345, 10, -4 }, { 47182, 10, -4 }, { 90976, 10, -4 }, { 91217, 10, -4 }, { 55738, 10, -4 }, { 50582, 10, -4 }, { 81024, 10, -4 }, { 81621, 10, -4 }, { 61502, 10, -4 }, { 56139, 10, -4 }, { 72178, 10, -4 }, { 63497, 10, -4 }, { 109113, 10, -4 }, { 91618, 10, -4 }, { 132311, 10, -4 }, { 129445, 10, -4 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 125147, 10, -4 }, { 133854, 10, -4 }, { 13489, 10, -3 }, { 83998, 10, -4 }, { 77798, 10, -4 }, { 71598, 10, -4 }, { 127505, 10, -4 }, { 108833, 10, -4 }, { 61717, 10, -4 }, { 73652, 10, -4 }, { 12777, 10, -3 }, { 10913, 10, -3 }, { 52858, 10, -4 }, { 63737, 10, -4 }, { 109258, 10, -4 }, { 104411, 10, -4 }, { 40999, 10, -4 }, { 52359, 10, -4 }, { 91856, 10, -4 }, { 92403, 10, -4 }, { 59951, 10, -4 }, { 45108, 10, -4 }, { 79355, 10, -4 }, { 81234, 10, -4 }, { 67191, 10, -4 }, { 51576, 10, -4 } }, y { { -38795, 10, -4 }, { -6709, 10, -4 }, { 6592, 10, -4 }, { 3477, 10, -3 }, { 15591, 10, -4 }, { 12526, 10, -4 }, { 21777, 10, -4 }, { 17526, 10, -4 }, { 8508, 10, -4 }, { 17526, 10, -4 }, { 35186, 10, -4 }, { 2111, 10, -4 }, { -18218, 10, -4 }, { 27526, 10, -4 }, { 33714, 10, -4 }, { 12457, 10, -4 }, { 17318, 10, -4 }, { 12179, 10, -4 }, { 6207, 10, -4 }, { 20805, 10, -4 }, { 27734, 10, -4 }, { 1039, 10, -4 }, { -1184, 10, -4 }, { 27526, 10, -4 }, { 16215, 10, -4 }, { 32475, 10, -4 }, { -26672, 10, -4 }, { 32526, 10, -4 }, { 45371, 10, -4 }, { -3167, 10, -4 }, { -9283, 10, -4 }, { 32872, 10, -4 }, { 42342, 10, -4 }, { 2041, 10, -4 }, { -4054, 10, -3 }, { 32594, 10, -4 }, { -62661, 10, -4 }, { 24574, 10, -4 }, { -16244, 10, -4 }, { 41965, 10, -4 }, { -23409, 10, -4 }, { 42941, 10, -4 }, { 48669, 10, -4 }, { -13268, 10, -4 }, { 52655, 10, -4 }, { 1804, 10, -4 }, { -34622, 10, -4 }, { 4301, 10, -3 }, { 59063, 10, -4 }, { -8351, 10, -4 }, { -24233, 10, -4 }, { 48219, 10, -4 }, { -36414, 10, -4 }, { 19813, 10, -4 }, { -18354, 10, -4 }, { 57265, 10, -4 }, { 54373, 10, -4 }, { 9699, 10, -4 }, { -1237, 10, -3 }, { 4566, 10, -3 }, { 12555, 10, -4 }, { 3845, 10, -3 }, { -5925, 10, -4 }, { 60337, 10, -4 }, { 62661, 10, -4 }, { 4228, 10, -4 }, { 58097, 10, -4 }, { 29091, 10, -4 }, { -2073, 10, -4 }, { 19389, 10, -4 }, { -1265, 10, -4 }, { 4477, 10, -3 }, { -11319, 10, -4 }, { -11293, 10, -4 }, { 1562, 10, -3 }, { 10628, 10, -4 }, { -20932, 10, -4 }, { -21264, 10, -4 }, { 9743, 10, -4 }, { 4532, 10, -4 }, { -30293, 10, -4 }, { 2136, 10, -4 }, { -4589, 10, -3 }, { -1622, 10, -3 }, { -51119, 10, -4 }, { -25782, 10, -4 }, { -47701, 10, -4 }, { -54144, 10, -4 }, { -30906, 10, -4 }, { -34777, 10, -4 }, { -48349, 10, -4 }, { -54769, 10, -4 }, { -39045, 10, -4 }, { -42624, 10, -4 }, { -52954, 10, -4 }, { -48817, 10, -4 }, { -858, 10, -4 }, { 22056, 10, -4 }, { 13914, 10, -4 }, { 217, 10, -2 }, { 38654, 10, -4 }, { 32414, 10, -4 }, { -51, 10, -2 }, { -6136, 10, -4 }, { 257, 10, -3 }, { 4477, 10, -3 }, { 5097, 10, -3 }, { 4477, 10, -3 }, { -10385, 10, -4 }, { -1016, 10, -3 }, { 20969, 10, -4 }, { 6607, 10, -4 }, { -21574, 10, -4 }, { -22684, 10, -4 }, { 14128, 10, -4 }, { -105, 10, -3 }, { -52033, 10, -4 }, { -41158, 10, -4 }, { -12785, 10, -4 }, { -1635, 10, -3 }, { -41563, 10, -4 }, { -60229, 10, -4 }, { -26357, 10, -4 }, { -37688, 10, -4 }, { -42378, 10, -4 }, { -60957, 10, -4 }, { -36581, 10, -4 }, { -46822, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, 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 { 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, aid2 { 11, 12, 25, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 97, 98, 32, 31, 27, 31, 28, 32, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 41, 44, 42, 43, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 56, 55, 55, 56, 57, 61, 58, 62, 63, 64, 65, 66, 61, 63, 62, 64, 67, 68, 66, 65, 67, 68, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 87, 88, 89, 90, 91, 92, 93, 94, 95, 95, 96, 96 } } } } } }, 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 { 373, 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 4 }, { 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 0 }, { 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 '00000371F07F30000000000000000000000000000001E3C60C183060 C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020 000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000 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/C92H32N2O2/c1-93-21-89-79-63-51-39-31-32-36-33-37 -45-53(41(33)39)65(63)81(89)69-57(45)49-60-48(37)56-44(36)52-40(32)42-34-35(31 )43(51)55-47-38(34)46-54(42)66-64(52)80-68(56)72(60)84-76-61(49)73(69)85-77-75 -62-50-58(46)70-74(62)86(78(76)77)92(84)88(94(2)22-90(80,92)82(66)70)28-13-17- 30(18-14-28)96-20-24-5-9-26(10-6-24)25-7-3-23(4-8-25)19-95-29-15-11-27(12-16-2 9)87(93)91(85,89)83(75)71(59(47)50)67(55)79/h3-18,87-88H,19-22H2,1-2H3/t87-,88 -,89?,90?,91?,92?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PEIIKFOJIXJRJL-SKLBOIESSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 205, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1196.246378268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C92H32N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1197.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14 =C4C22C1C1=CC=C(C=C1)OCC1=CC=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)C7C%10%14C%15=C%16C %17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9 C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C= C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14 =C4C22[C@H]1C1=CC=C(C=C1)OCC1=CC=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)[C@@H]7C%10%14C %15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C 3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%13 3)CN7C)C=C1" }, { 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 { 249, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1196.246378268" } }, count { heavy-atom 96, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }