PC-Compounds ::= { { id { id cid 16156495 }, 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, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 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, 88, 88, 89, 89, 90 }, aid2 { 81, 83, 82, 84, 21, 27, 71, 22, 28, 72, 7, 9, 11, 21, 8, 10, 12, 22, 13, 17, 27, 14, 18, 28, 15, 19, 16, 20, 25, 32, 26, 33, 23, 30, 24, 31, 16, 23, 24, 34, 36, 35, 37, 20, 25, 26, 69, 91, 70, 92, 29, 29, 38, 39, 93, 94, 95, 96, 40, 34, 41, 35, 42, 36, 43, 37, 44, 49, 50, 47, 48, 39, 45, 46, 41, 42, 51, 52, 45, 54, 46, 55, 53, 53, 54, 56, 55, 57, 56, 58, 57, 59, 52, 58, 59, 60, 61, 62, 65, 66, 63, 64, 61, 62, 67, 68, 64, 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, 87, 89, 115, 90, 116, 90, 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, double, single, single, double, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, double, single, single, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 17, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 18, below 28, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 69, bottom 5, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, 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 { { 139792, 10, -4 }, { 79305, 10, -4 }, { 80307, 10, -4 }, { 77798, 10, -4 }, { 104751, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 62068, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 110386, 10, -4 }, { 70889, 10, -4 }, { 92364, 10, -4 }, { 62068, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 112329, 10, -4 }, { 52968, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 92722, 10, -4 }, { 83211, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 102749, 10, -4 }, { 8077, 10, -3 }, { 87016, 10, -4 }, { 62997, 10, -4 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 52968, 10, -4 }, { 117503, 10, -4 }, { 61909, 10, -4 }, { 110142, 10, -4 }, { 471, 10, -2 }, { 118262, 10, -4 }, { 52888, 10, -4 }, { 99229, 10, -4 }, { 82552, 10, -4 }, { 61909, 10, -4 }, { 66858, 10, -4 }, { 52888, 10, -4 }, { 8398, 10, -3 }, { 64681, 10, -4 }, { 77114, 10, -4 }, { 74725, 10, -4 }, { 127312, 10, -4 }, { 42579, 10, -4 }, { 99388, 10, -4 }, { 37953, 10, -4 }, { 56906, 10, -4 }, { 42754, 10, -4 }, { 6709, 10, -3 }, { 65085, 10, -4 }, { 44894, 10, -4 }, { 128168, 10, -4 }, { 35945, 10, -4 }, { 88581, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 56546, 10, -4 }, { 47986, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 2, 10, 0 }, { 27387, 10, -4 }, { 36743, 10, -4 }, { 27112, 10, -4 }, { 106377, 10, -4 }, { 73222, 10, -4 }, { 69281, 10, -4 }, { 77798, 10, -4 }, { 116476, 10, -4 }, { 119561, 10, -4 }, { 6737, 10, -3 }, { 72817, 10, -4 }, { 126861, 10, -4 }, { 130445, 10, -4 }, { 66467, 10, -4 }, { 71955, 10, -4 }, { 137516, 10, -4 }, { 70638, 10, -4 }, { 136957, 10, -4 }, { 91264, 10, -4 }, { 129404, 10, -4 }, { 104852, 10, -4 }, { 118182, 10, -4 }, { 129273, 10, -4 }, { 112418, 10, -4 }, { 122359, 10, -4 }, { 95081, 10, -4 }, { 7511, 10, -3 }, { 88836, 10, -4 }, { 81235, 10, -4 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 71042, 10, -4 }, { 63336, 10, -4 }, { 67519, 10, -4 }, { 83998, 10, -4 }, { 77798, 10, -4 }, { 71598, 10, -4 }, { 112618, 10, -4 }, { 122352, 10, -4 }, { 61368, 10, -4 }, { 7901, 10, -3 }, { 123174, 10, -4 }, { 135069, 10, -4 }, { 60313, 10, -4 }, { 78134, 10, -4 }, { 140401, 10, -4 }, { 131236, 10, -4 }, { 86366, 10, -4 }, { 9324, 10, -3 }, { 12074, 10, -3 }, { 135006, 10, -4 }, { 110411, 10, -4 }, { 124917, 10, -4 } }, y { { -14436, 10, -4 }, { -41833, 10, -4 }, { 31259, 10, -4 }, { 31325, 10, -4 }, { 3174, 10, -3 }, { 9081, 10, -4 }, { 41926, 10, -4 }, { 14081, 10, -4 }, { 24289, 10, -4 }, { 14081, 10, -4 }, { 12146, 10, -4 }, { -1334, 10, -4 }, { 45224, 10, -4 }, { 24081, 10, -4 }, { 29427, 10, -4 }, { 24081, 10, -4 }, { 38896, 10, -4 }, { 9012, 10, -4 }, { 13872, 10, -4 }, { 8734, 10, -4 }, { 21668, 10, -4 }, { 17359, 10, -4 }, { 3852, 10, -3 }, { 29081, 10, -4 }, { 5063, 10, -4 }, { -2406, 10, -4 }, { 45441, 10, -4 }, { 2903, 10, -3 }, { 39496, 10, -4 }, { 55618, 10, -4 }, { 29149, 10, -4 }, { 19825, 10, -4 }, { -6612, 10, -4 }, { 4921, 10, -3 }, { 21128, 10, -4 }, { 30269, 10, -4 }, { -1404, 10, -4 }, { -4629, 10, -4 }, { -12728, 10, -4 }, { 44773, 10, -4 }, { 5382, 10, -3 }, { 39565, 10, -4 }, { -21663, 10, -4 }, { -16713, 10, -4 }, { -30117, 10, -4 }, { -19689, 10, -4 }, { 35372, 10, -4 }, { -1641, 10, -4 }, { 50928, 10, -4 }, { 16368, 10, -4 }, { 56892, 10, -4 }, { 42215, 10, -4 }, { -26854, 10, -4 }, { -43986, 10, -4 }, { -11796, 10, -4 }, { 45726, 10, -4 }, { 6253, 10, -4 }, { 5227, 10, -3 }, { 35005, 10, -4 }, { -27678, 10, -4 }, { -38068, 10, -4 }, { -218, 10, -2 }, { 54652, 10, -4 }, { 25646, 10, -4 }, { 911, 10, -3 }, { 783, 10, -4 }, { -15815, 10, -4 }, { -937, 10, -3 }, { 22976, 10, -4 }, { 7958, 10, -4 }, { 34527, 10, -4 }, { 42825, 10, -4 }, { 14653, 10, -4 }, { 19193, 10, -4 }, { -4447, 10, -4 }, { -5122, 10, -4 }, { 6689, 10, -4 }, { 10845, 10, -4 }, { -18134, 10, -4 }, { -18181, 10, -4 }, { -909, 10, -4 }, { -31201, 10, -4 }, { -27856, 10, -4 }, { -48553, 10, -4 }, { -39306, 10, -4 }, { -50427, 10, -4 }, { -47195, 10, -4 }, { -49258, 10, -4 }, { -56892, 10, -4 }, { -56416, 10, -4 }, { 29834, 10, -4 }, { 19934, 10, -4 }, { 51368, 10, -4 }, { 47683, 10, -4 }, { 35209, 10, -4 }, { 28968, 10, -4 }, { 40471, 10, -4 }, { 36288, 10, -4 }, { 28582, 10, -4 }, { 42825, 10, -4 }, { 49025, 10, -4 }, { 42825, 10, -4 }, { 98, 10, -2 }, { 2473, 10, -3 }, { -2893, 10, -4 }, { -5422, 10, -4 }, { 1704, 10, -4 }, { 14975, 10, -4 }, { -18886, 10, -4 }, { -18697, 10, -4 }, { -33011, 10, -4 }, { -25466, 10, -4 }, { -52355, 10, -4 }, { -42677, 10, -4 }, { -52843, 10, -4 }, { -51618, 10, -4 }, { -62758, 10, -4 }, { -62063, 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, 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 }, aid1 { 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 63, 64, 65, 66, 67, 69, 69, 70, 70, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 86, 88, 89 }, aid2 { 11, 12, 27, 28, 15, 19, 16, 20, 25, 32, 26, 33, 23, 30, 24, 31, 16, 23, 24, 34, 36, 35, 37, 20, 25, 26, 91, 92, 29, 29, 38, 39, 40, 34, 41, 35, 42, 36, 43, 37, 44, 49, 50, 47, 48, 39, 45, 46, 41, 42, 51, 52, 45, 54, 46, 55, 53, 53, 54, 56, 55, 57, 56, 58, 57, 59, 52, 58, 59, 60, 61, 62, 65, 66, 63, 64, 61, 62, 67, 68, 64, 65, 66, 67, 68, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 87, 88, 87, 89, 90, 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 { 595, 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 '00000371E07F3000000000000000000000000000000162C408103060 C1020000000040015000001E00000000000E2CE198063206830004008002204200008208002020 000888000E0C880C262284B11B863828E4C01188A80790F0EB0FA0000200000000004000040000 000000000000000000'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/c1-87-17-83-73-57-46-35-28-29-33-26-25 -30-27-31(26)42-51-40(33)47-36(29)38-37(35)48-45-49(38)60-58(47)74-62(51)66-53 (42)44-34(27)43-52-41(30)50(39(46)32(25)28)61(73)65(52)77-67-54(43)55(44)68-72 -71(67)79-69-63(75(83)59(48)57)56(45)64-70(69)80(72)86(78(66)68)82(88(2)18-84( 74,86)76(60)64)22-8-12-24(13-9-22)90-16-20-5-3-4-19(14-20)15-89-23-10-6-21(7-1 1-23)81(87)85(77,79)83/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 "VKBULZRMDAXUCW-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 { 178, 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%13C9=C9C7=C5C5=C7C9= C%13C9=C%13C7=C7C52C1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)C1C25C9=C%12C9 =C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C%12C6=C%1 1C7=C9C5(C2=C7C3=C46)CN1C" }, { 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%13C9=C9C7=C5C5=C7C9= C%13C9=C%13C7=C7C52[C@@H]1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)[C@H]1C25 C9=C%12C9=C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C %12C6=C%11C7=C9C5(C2=C7C3=C46)CN1C" }, { 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 } } }