PC-Compounds ::= { { id { id cid 16154971 }, 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 }, 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, 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, 90 }, 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, 91, 70, 92, 31, 32, 27, 32, 28, 31, 93, 94, 95, 96, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 42, 43, 41, 44, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 55, 56, 56, 55, 57, 61, 58, 62, 63, 64, 65, 66, 61, 64, 62, 63, 67, 68, 65, 66, 67, 68, 68, 73, 74, 75, 76, 97, 98, 99, 100, 101, 102, 77, 103, 78, 104, 79, 105, 80, 106, 81, 107, 81, 108, 82, 109, 82, 110, 85, 111, 112, 86, 113, 114, 87, 88, 89, 90, 89, 115, 90, 116, 117, 118 }, 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, double, single, single, double, single, double, single, double, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, 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 } }, 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 69, bottom 5, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 70, bottom 6, below 92, parity counterclockwise, 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 }, conformers { { x { { 150909, 10, -4 }, { 89954, 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 }, { 88328, 10, -4 }, { 82552, 10, -4 }, { 112329, 10, -4 }, { 52888, 10, -4 }, { 65085, 10, -4 }, { 52968, 10, -4 }, { 113273, 10, -4 }, { 471, 10, -2 }, { 84316, 10, -4 }, { 74725, 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 }, { 66858, 10, -4 }, { 47986, 10, -4 }, { 99388, 10, -4 }, { 35945, 10, -4 }, { 36743, 10, -4 }, { 42754, 10, -4 }, { 2, 10, 0 }, { 35156, 10, -4 }, { 56906, 10, -4 }, { 27112, 10, -4 }, { 46696, 10, -4 }, { 27387, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 125521, 10, -4 }, { 77483, 10, -4 }, { 130019, 10, -4 }, { 88605, 10, -4 }, { 133166, 10, -4 }, { 135978, 10, -4 }, { 79324, 10, -4 }, { 75256, 10, -4 }, { 141105, 10, -4 }, { 144183, 10, -4 }, { 80768, 10, -4 }, { 76748, 10, -4 }, { 149329, 10, -4 }, { 81814, 10, -4 }, { 148769, 10, -4 }, { 100369, 10, -4 }, { 143119, 10, -4 }, { 112034, 10, -4 }, { 134514, 10, -4 }, { 132587, 10, -4 }, { 123801, 10, -4 }, { 122221, 10, -4 }, { 116777, 10, -4 }, { 90294, 10, -4 }, { 132311, 10, -4 }, { 129445, 10, -4 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 125147, 10, -4 }, { 133854, 10, -4 }, { 13489, 10, -3 }, { 90725, 10, -4 }, { 94431, 10, -4 }, { 86484, 10, -4 }, { 128612, 10, -4 }, { 13973, 10, -3 }, { 8546, 10, -3 }, { 69058, 10, -4 }, { 136701, 10, -4 }, { 149279, 10, -4 }, { 86931, 10, -4 }, { 70796, 10, -4 }, { 154795, 10, -4 }, { 142922, 10, -4 }, { 101804, 10, -4 }, { 102451, 10, -4 }, { 138026, 10, -4 }, { 130018, 10, -4 }, { 125558, 10, -4 }, { 119456, 10, -4 } }, y { { 35341, 10, -4 }, { 64392, 10, -4 }, { -3011, 10, -4 }, { 25167, 10, -4 }, { 5988, 10, -4 }, { 2923, 10, -4 }, { 12173, 10, -4 }, { 7923, 10, -4 }, { -1095, 10, -4 }, { 7923, 10, -4 }, { 25582, 10, -4 }, { -7492, 10, -4 }, { -27821, 10, -4 }, { 17923, 10, -4 }, { 24111, 10, -4 }, { 2854, 10, -4 }, { 7715, 10, -4 }, { 2576, 10, -4 }, { -3396, 10, -4 }, { 11201, 10, -4 }, { 18131, 10, -4 }, { -8564, 10, -4 }, { -10787, 10, -4 }, { 17923, 10, -4 }, { 6612, 10, -4 }, { 22872, 10, -4 }, { -36275, 10, -4 }, { 22923, 10, -4 }, { 35768, 10, -4 }, { -1277, 10, -3 }, { 23269, 10, -4 }, { -18886, 10, -4 }, { 32738, 10, -4 }, { -7562, 10, -4 }, { -50144, 10, -4 }, { 22991, 10, -4 }, { -72265, 10, -4 }, { 1497, 10, -3 }, { 32362, 10, -4 }, { -25847, 10, -4 }, { -33012, 10, -4 }, { 33338, 10, -4 }, { 39066, 10, -4 }, { -22871, 10, -4 }, { 43052, 10, -4 }, { -7799, 10, -4 }, { -44225, 10, -4 }, { 33407, 10, -4 }, { 4946, 10, -3 }, { -17954, 10, -4 }, { -33836, 10, -4 }, { 38615, 10, -4 }, { -46017, 10, -4 }, { 1021, 10, -3 }, { 47662, 10, -4 }, { -27958, 10, -4 }, { 4477, 10, -3 }, { 95, 10, -4 }, { -21973, 10, -4 }, { 36057, 10, -4 }, { 2952, 10, -4 }, { 28847, 10, -4 }, { 50734, 10, -4 }, { -15528, 10, -4 }, { 53058, 10, -4 }, { -5375, 10, -4 }, { 48494, 10, -4 }, { 19488, 10, -4 }, { -13, 10, -2 }, { 21595, 10, -4 }, { -10868, 10, -4 }, { 291, 10, -2 }, { 7268, 10, -4 }, { 4311, 10, -4 }, { 32929, 10, -4 }, { 33251, 10, -4 }, { 15565, 10, -4 }, { 12885, 10, -4 }, { 44321, 10, -4 }, { 45024, 10, -4 }, { 23579, 10, -4 }, { 55756, 10, -4 }, { 47014, 10, -4 }, { 70081, 10, -4 }, { 5745, 10, -3 }, { 72265, 10, -4 }, { 65622, 10, -4 }, { 62025, 10, -4 }, { 70728, 10, -4 }, { 66966, 10, -4 }, { -11373, 10, -4 }, { 159, 10, -2 }, { 4311, 10, -4 }, { 12097, 10, -4 }, { 29051, 10, -4 }, { 2281, 10, -3 }, { -14703, 10, -4 }, { -1574, 10, -3 }, { -7033, 10, -4 }, { 23274, 10, -4 }, { 31221, 10, -4 }, { 34927, 10, -4 }, { 11476, 10, -4 }, { -625, 10, -4 }, { 32042, 10, -4 }, { 33057, 10, -4 }, { 19929, 10, -4 }, { 9354, 10, -4 }, { 43649, 10, -4 }, { 46759, 10, -4 }, { 45556, 10, -4 }, { 44953, 10, -4 }, { 76112, 10, -4 }, { 64241, 10, -4 }, { 70732, 10, -4 }, { 56383, 10, -4 }, { 76674, 10, -4 }, { 61416, 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-up, 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 }, aid2 { 11, 12, 25, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 91, 92, 31, 32, 27, 32, 28, 31, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 42, 43, 41, 44, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 55, 56, 56, 55, 57, 61, 58, 62, 63, 64, 65, 66, 61, 64, 62, 63, 67, 68, 65, 66, 67, 68, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 87, 88, 89, 90, 89, 90 } } } } } }, 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 { 356, 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 '00000371E07F30000000000000000000000000000001E3C60C183060 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/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31 -39-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25 )37(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69 -56-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)22-9-13-2 4(14-10-22)90-16-20-5-3-19(4-6-20)15-89-23-11-7-21(8-12-23)81(87)85(79,83)77(6 9)65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONFRPPAPJONSRK-HWOAXINESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 186, 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 "1120.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C86H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1121.1" }, { 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(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=C9C%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(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)C3=C6C5=C9C%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 "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 "1120.215078140" } }, count { heavy-atom 90, 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 } } }