PC-Compounds ::= { { id { id cid 16152362 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 44, 45, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 95, 95, 96, 96, 97, 97 }, aid2 { 55, 77, 56, 78, 57, 79, 58, 80, 55, 56, 57, 58, 93, 96, 97, 94, 95, 97, 13, 15, 17, 21, 14, 16, 18, 22, 15, 19, 23, 16, 20, 24, 55, 57, 56, 58, 25, 27, 26, 28, 29, 33, 30, 34, 31, 35, 32, 36, 37, 39, 38, 40, 29, 41, 30, 42, 31, 43, 32, 44, 45, 46, 47, 48, 37, 51, 38, 52, 39, 53, 40, 54, 61, 62, 59, 60, 42, 44, 43, 46, 45, 49, 50, 50, 63, 49, 64, 51, 52, 65, 66, 63, 67, 64, 68, 67, 69, 68, 70, 69, 71, 70, 72, 66, 65, 71, 72, 73, 74, 75, 76, 74, 73, 76, 75, 76, 81, 98, 99, 82, 100, 101, 83, 102, 103, 84, 104, 105, 106, 107, 108, 109, 110, 111, 85, 87, 86, 88, 89, 112, 90, 113, 91, 114, 92, 115, 93, 95, 94, 96, 93, 116, 94, 117, 118, 119, 120, 121, 122, 123 }, order { single, single, single, single, single, single, single, single, double, double, double, double, 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, double, double, single, double, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 15, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 14, top 16, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 55, bottom 13, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 14, bottom 56, below 58, 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 }, conformers { { x { { 88044, 10, -4 }, { 83472, 10, -4 }, { 82718, 10, -4 }, { 56954, 10, -4 }, { 104472, 10, -4 }, { 6618, 10, -3 }, { 97322, 10, -4 }, { 68339, 10, -4 }, { 29779, 10, -4 }, { 33637, 10, -4 }, { 106325, 10, -4 }, { 84699, 10, -4 }, { 90332, 10, -4 }, { 73464, 10, -4 }, { 91504, 10, -4 }, { 75689, 10, -4 }, { 122159, 10, -4 }, { 93709, 10, -4 }, { 8717, 10, -3 }, { 79699, 10, -4 }, { 9758, 10, -3 }, { 1033, 10, -2 }, { 96128, 10, -4 }, { 80051, 10, -4 }, { 121252, 10, -4 }, { 95934, 10, -4 }, { 112661, 10, -4 }, { 96625, 10, -4 }, { 99407, 10, -4 }, { 89699, 10, -4 }, { 101614, 10, -4 }, { 108905, 10, -4 }, { 103095, 10, -4 }, { 70599, 10, -4 }, { 114499, 10, -4 }, { 110291, 10, -4 }, { 127575, 10, -4 }, { 61224, 10, -4 }, { 121734, 10, -4 }, { 98589, 10, -4 }, { 110796, 10, -4 }, { 106123, 10, -4 }, { 101729, 10, -4 }, { 105236, 10, -4 }, { 92279, 10, -4 }, { 89859, 10, -4 }, { 90321, 10, -4 }, { 11784, 10, -3 }, { 87666, 10, -4 }, { 80432, 10, -4 }, { 91739, 10, -4 }, { 70965, 10, -4 }, { 119424, 10, -4 }, { 130252, 10, -4 }, { 94673, 10, -4 }, { 75114, 10, -4 }, { 88451, 10, -4 }, { 66586, 10, -4 }, { 145934, 10, -4 }, { 90616, 10, -4 }, { 144919, 10, -4 }, { 58275, 10, -4 }, { 81382, 10, -4 }, { 137043, 10, -4 }, { 156496, 10, -4 }, { 62132, 10, -4 }, { 61021, 10, -4 }, { 128042, 10, -4 }, { 16526, 10, -3 }, { 71912, 10, -4 }, { 161853, 10, -4 }, { 52926, 10, -4 }, { 6697, 10, -3 }, { 148232, 10, -4 }, { 104308, 10, -4 }, { 85407, 10, -4 }, { 91213, 10, -4 }, { 82897, 10, -4 }, { 74869, 10, -4 }, { 47739, 10, -4 }, { 101011, 10, -4 }, { 73963, 10, -4 }, { 65675, 10, -4 }, { 39848, 10, -4 }, { 56042, 10, -4 }, { 34057, 10, -4 }, { 5811, 10, -3 }, { 41094, 10, -4 }, { 46915, 10, -4 }, { 30936, 10, -4 }, { 48171, 10, -4 }, { 37855, 10, -4 }, { 39272, 10, -4 }, { 30791, 10, -4 }, { 39194, 10, -4 }, { 2, 10, 0 }, { 27081, 10, -4 }, { 85081, 10, -4 }, { 91048, 10, -4 }, { 84678, 10, -4 }, { 89054, 10, -4 }, { 80207, 10, -4 }, { 7211, 10, -3 }, { 42424, 10, -4 }, { 50456, 10, -4 }, { 99773, 10, -4 }, { 107086, 10, -4 }, { 10225, 10, -3 }, { 71177, 10, -4 }, { 68424, 10, -4 }, { 76749, 10, -4 }, { 57083, 10, -4 }, { 28579, 10, -4 }, { 60619, 10, -4 }, { 47261, 10, -4 }, { 47072, 10, -4 }, { 43117, 10, -4 }, { 37826, 10, -4 }, { 43635, 10, -4 }, { 15124, 10, -4 }, { 15381, 10, -4 }, { 21545, 10, -4 }, { 23286, 10, -4 } }, y { { -4715, 10, -4 }, { -35352, 10, -4 }, { 29137, 10, -4 }, { -23215, 10, -4 }, { 774, 10, -4 }, { -34356, 10, -4 }, { 26012, 10, -4 }, { -3288, 10, -3 }, { 37817, 10, -4 }, { 20776, 10, -4 }, { 2336, 10, -4 }, { -24218, 10, -4 }, { -5539, 10, -4 }, { -1013, 10, -3 }, { 12257, 10, -4 }, { -19879, 10, -4 }, { -5854, 10, -4 }, { -19879, 10, -4 }, { -23083, 10, -4 }, { -2312, 10, -4 }, { -13136, 10, -4 }, { -21707, 10, -4 }, { 19513, 10, -4 }, { 7446, 10, -4 }, { -176, 10, -2 }, { -1013, 10, -3 }, { 1115, 10, -4 }, { -29879, 10, -4 }, { -36047, 10, -4 }, { -2312, 10, -4 }, { 18128, 10, -4 }, { -7359, 10, -4 }, { -43989, 10, -4 }, { 2757, 10, -4 }, { -7613, 10, -4 }, { -4288, 10, -4 }, { -15796, 10, -4 }, { -93, 10, -3 }, { 17165, 10, -4 }, { 10386, 10, -4 }, { -23027, 10, -4 }, { -12291, 10, -4 }, { -3275, 10, -4 }, { -31469, 10, -4 }, { -2885, 10, -3 }, { 8104, 10, -4 }, { 21412, 10, -4 }, { -26092, 10, -4 }, { -16462, 10, -4 }, { 15048, 10, -4 }, { -3689, 10, -3 }, { 11506, 10, -4 }, { 949, 10, -3 }, { 1396, 10, -4 }, { 2772, 10, -4 }, { -29863, 10, -4 }, { 21394, 10, -4 }, { -23034, 10, -4 }, { 9783, 10, -4 }, { 27657, 10, -4 }, { -4324, 10, -4 }, { 17863, 10, -4 }, { 26088, 10, -4 }, { -18216, 10, -4 }, { -11971, 10, -4 }, { 12593, 10, -4 }, { 2584, 10, -3 }, { 19847, 10, -4 }, { -3202, 10, -4 }, { 31126, 10, -4 }, { 7747, 10, -4 }, { 7156, 10, -4 }, { 49829, 10, -4 }, { 22976, 10, -4 }, { 4704, 10, -3 }, { 44585, 10, -4 }, { -14199, 10, -4 }, { -45336, 10, -4 }, { 34724, 10, -4 }, { -20403, 10, -4 }, { -16197, 10, -4 }, { -49829, 10, -4 }, { 37604, 10, -4 }, { -14876, 10, -4 }, { 37495, 10, -4 }, { -7176, 10, -4 }, { 4416, 10, -3 }, { -4958, 10, -4 }, { 34408, 10, -4 }, { 1938, 10, -4 }, { 4535, 10, -3 }, { 4499, 10, -4 }, { 40765, 10, -4 }, { 11572, 10, -4 }, { 28646, 10, -4 }, { 19544, 10, -4 }, { 28249, 10, -4 }, { -15113, 10, -4 }, { -20397, 10, -4 }, { -51274, 10, -4 }, { -44612, 10, -4 }, { 37877, 10, -4 }, { 29171, 10, -4 }, { -23597, 10, -4 }, { -1483, 10, -3 }, { -22272, 10, -4 }, { -17436, 10, -4 }, { -10122, 10, -4 }, { -44291, 10, -4 }, { -52615, 10, -4 }, { -55368, 10, -4 }, { 31383, 10, -4 }, { -1008, 10, -3 }, { 4983, 10, -3 }, { -4324, 10, -4 }, { 51452, 10, -4 }, { 7779, 10, -4 }, { 34693, 10, -4 }, { 2432, 10, -3 }, { 23374, 10, -4 }, { 15407, 10, -4 }, { 31039, 10, -4 }, { 23346, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-down, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 44, 45, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 83, 83, 84, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, aid2 { 21, 22, 23, 24, 55, 56, 25, 27, 26, 28, 29, 33, 30, 34, 31, 35, 32, 36, 37, 39, 38, 40, 29, 41, 30, 42, 31, 43, 32, 44, 45, 46, 47, 48, 37, 51, 38, 52, 39, 53, 40, 54, 61, 62, 59, 60, 42, 44, 43, 46, 45, 49, 50, 50, 63, 49, 64, 51, 52, 65, 66, 63, 67, 64, 68, 67, 69, 68, 70, 69, 71, 70, 72, 66, 65, 71, 72, 73, 74, 75, 76, 74, 73, 76, 75, 76, 85, 87, 86, 88, 89, 90, 91, 92, 93, 94, 93, 94 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 574, 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 "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07F3C000000000000000000000018300001830408103C78 C1830608160000B15400001E00000000000E08E1980633C8C3000400880224D248008200002102 00088801086C88882636C8F1998630086DE003C8E82798D8F38FC8000200001200009000040000 240001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C87H26N2O8/c1-3-94-78(90)86-80(92)96-13-16-5-7-20 -18(9-16)11-88-15-89(20)12-19-10-17(6-8-21(19)88)14-97-81(93)87(79(91)95-4-2)8 3-71-55-39-27-25-23-22-24-26-28-35-45-33(24)43(31(23)39)59(71)61(45)73-63-47(3 5)36-40(28)56-54-38(26)30(22)42-32(25)44-34-29(27)41-37-46(34)62-66-50-49(37)6 5(75(83)57(41)55)69-53(50)52-51(67(63)77(69)85(73,83)87)48(36)64-68(52)76(66)8 4(86)72(62)60(44)58(42)70(54)82(84,86)74(56)64/h5-10H,3-4,11-15H2,1-2H3/t82?,8 3?,84?,85?,86-,87+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FHSHQYXPDDAQPW-UQZGPAHZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1226.16891579" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C87H26N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1227.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C12C(=O)OCC3=CC4=C(C=C3)N5CC6=C(C=CC(=C6)COC(=O)C7 (C89C73C6=C7C%10=C%11C%12=C%13C%14=C%10C%10=C6C6=C3C3=C%15C%16=C%17C3=C8C3=C8C %17=C%17C%18=C8C8=C%19C(=C%12C%12=C%13C%13=C%20C%14=C%10C%10=C6C%15=C6C%10=C%2 0C11C%13=C%10C%12=C%19C%18=C%10C%10=C%17C%16=C6C12%10)C1=C8C3=C9C7=C1%11)C(=O) OCC)N(C4)C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)[C@@]12C(=O)OCC3=CC4=C(C=C3)N5CC6=C(C=CC(=C6)COC(= O)[C@]7(C89C73C6=C7C%10=C%11C%12=C%13C%14=C%10C%10=C6C6=C3C3=C%15C%16=C%17C3=C 8C3=C8C%17=C%17C%18=C8C8=C%19C(=C%12C%12=C%13C%13=C%20C%14=C%10C%10=C6C%15=C6C %10=C%20C11C%13=C%10C%12=C%19C%18=C%10C%10=C%17C%16=C6C21%10)C1=C8C3=C9C7=C1%1 1)C(=O)OCC)N(C4)C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1226.16891579" } }, count { heavy-atom 97, 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 } } }