PC-Compounds ::= { { id { id cid 16150419 }, 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, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 39, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 67, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 82, 83, 83, 84, 84, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 105, 105 }, aid2 { 61, 88, 62, 89, 63, 90, 64, 91, 66, 92, 65, 93, 61, 62, 63, 64, 65, 66, 94, 100, 95, 101, 96, 102, 98, 103, 97, 104, 99, 105, 22, 25, 28, 31, 23, 26, 29, 32, 24, 27, 30, 33, 25, 37, 43, 26, 38, 44, 27, 39, 45, 61, 64, 62, 65, 63, 66, 34, 35, 34, 36, 35, 36, 40, 46, 41, 47, 42, 48, 41, 40, 42, 41, 49, 42, 50, 40, 51, 52, 55, 53, 56, 54, 57, 52, 58, 53, 59, 54, 60, 55, 59, 56, 60, 57, 58, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 76, 71, 77, 72, 78, 81, 79, 80, 76, 79, 77, 80, 78, 81, 82, 83, 84, 85, 86, 87, 85, 87, 85, 86, 86, 87, 94, 106, 107, 95, 108, 109, 96, 110, 111, 97, 112, 113, 98, 114, 115, 99, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 103, 130, 131, 104, 132, 133, 105, 134, 135, 136, 137, 138, 139, 140, 141 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 22, top 25, bottom 28, below 31, parity any, type tetrahedral }, tetrahedral { center 20, above 23, top 26, bottom 29, below 32, parity any, type tetrahedral }, tetrahedral { center 21, above 24, top 27, bottom 30, below 33, parity any, type tetrahedral }, tetrahedral { center 22, above 19, top 25, bottom 37, below 43, parity any, type tetrahedral }, tetrahedral { center 23, above 20, top 26, bottom 38, below 44, parity any, type tetrahedral }, tetrahedral { center 24, above 21, top 27, bottom 39, below 45, parity any, type tetrahedral }, tetrahedral { center 25, above 19, top 22, bottom 61, below 64, parity any, type tetrahedral }, tetrahedral { center 26, above 20, top 23, bottom 62, below 65, parity any, type tetrahedral }, tetrahedral { center 27, above 21, top 24, bottom 63, below 66, 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, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, conformers { { x { { 128834, 10, -4 }, { 54334, 10, -4 }, { 81475, 10, -4 }, { 111796, 10, -4 }, { 109164, 10, -4 }, { 43684, 10, -4 }, { 119898, 10, -4 }, { 47575, 10, -4 }, { 96798, 10, -4 }, { 122116, 10, -4 }, { 48306, 10, -4 }, { 94504, 10, -4 }, { 146472, 10, -4 }, { 65787, 10, -4 }, { 52384, 10, -4 }, { 136982, 10, -4 }, { 9351, 10, -3 }, { 34151, 10, -4 }, { 102749, 10, -4 }, { 70729, 10, -4 }, { 84316, 10, -4 }, { 99229, 10, -4 }, { 62068, 10, -4 }, { 84758, 10, -4 }, { 109388, 10, -4 }, { 62066, 10, -4 }, { 93189, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 88328, 10, -4 }, { 110386, 10, -4 }, { 70889, 10, -4 }, { 70889, 10, -4 }, { 88328, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 82552, 10, -4 }, { 62068, 10, -4 }, { 102306, 10, -4 }, { 104751, 10, -4 }, { 8077, 10, -3 }, { 70729, 10, -4 }, { 94154, 10, -4 }, { 52968, 10, -4 }, { 77012, 10, -4 }, { 117503, 10, -4 }, { 61909, 10, -4 }, { 61909, 10, -4 }, { 74725, 10, -4 }, { 52968, 10, -4 }, { 112329, 10, -4 }, { 104084, 10, -4 }, { 52888, 10, -4 }, { 66858, 10, -4 }, { 85212, 10, -4 }, { 471, 10, -2 }, { 113455, 10, -4 }, { 118262, 10, -4 }, { 64681, 10, -4 }, { 52888, 10, -4 }, { 119222, 10, -4 }, { 56722, 10, -4 }, { 88699, 10, -4 }, { 112195, 10, -4 }, { 52215, 10, -4 }, { 100232, 10, -4 }, { 77358, 10, -4 }, { 42579, 10, -4 }, { 56906, 10, -4 }, { 127077, 10, -4 }, { 44894, 10, -4 }, { 42754, 10, -4 }, { 56651, 10, -4 }, { 37953, 10, -4 }, { 101761, 10, -4 }, { 67118, 10, -4 }, { 35945, 10, -4 }, { 90088, 10, -4 }, { 47986, 10, -4 }, { 35156, 10, -4 }, { 129321, 10, -4 }, { 36743, 10, -4 }, { 27387, 10, -4 }, { 37273, 10, -4 }, { 27112, 10, -4 }, { 30892, 10, -4 }, { 2, 10, 0 }, { 137155, 10, -4 }, { 55169, 10, -4 }, { 72319, 10, -4 }, { 108233, 10, -4 }, { 11899, 10, -3 }, { 3742, 10, -3 }, { 14326, 10, -3 }, { 59134, 10, -4 }, { 62249, 10, -4 }, { 101903, 10, -4 }, { 128619, 10, -4 }, { 3412, 10, -3 }, { 146433, 10, -4 }, { 7439, 10, -3 }, { 4382, 10, -3 }, { 143148, 10, -4 }, { 83986, 10, -4 }, { 37508, 10, -4 }, { 138131, 10, -4 }, { 132986, 10, -4 }, { 49295, 10, -4 }, { 61171, 10, -4 }, { 76992, 10, -4 }, { 7064, 10, -3 }, { 110917, 10, -4 }, { 102927, 10, -4 }, { 122689, 10, -4 }, { 118619, 10, -4 }, { 3124, 10, -3 }, { 42863, 10, -4 }, { 146194, 10, -4 }, { 137815, 10, -4 }, { 52934, 10, -4 }, { 6429, 10, -3 }, { 65323, 10, -4 }, { 62625, 10, -4 }, { 102602, 10, -4 }, { 97946, 10, -4 }, { 133748, 10, -4 }, { 126235, 10, -4 }, { 28446, 10, -4 }, { 40236, 10, -4 }, { 152124, 10, -4 }, { 140324, 10, -4 }, { 69565, 10, -4 }, { 76296, 10, -4 }, { 42887, 10, -4 }, { 47957, 10, -4 }, { 149332, 10, -4 }, { 137726, 10, -4 }, { 80709, 10, -4 }, { 83847, 10, -4 }, { 34612, 10, -4 }, { 42933, 10, -4 } }, y { { -11441, 10, -4 }, { -23342, 10, -4 }, { 49383, 10, -4 }, { -31732, 10, -4 }, { 44373, 10, -4 }, { 1958, 10, -4 }, { -2372, 10, -3 }, { -99, 10, -2 }, { 4815, 10, -3 }, { -20783, 10, -4 }, { -12703, 10, -4 }, { 48336, 10, -4 }, { 11012, 10, -4 }, { -48912, 10, -4 }, { 525, 10, -2 }, { 3794, 10, -3 }, { -5296, 10, -3 }, { 29619, 10, -4 }, { -4862, 10, -4 }, { -845, 10, -4 }, { 28594, 10, -4 }, { -14555, 10, -4 }, { 4155, 10, -4 }, { 38584, 10, -4 }, { -12758, 10, -4 }, { -5849, 10, -4 }, { 33207, 10, -4 }, { 3947, 10, -4 }, { 4155, 10, -4 }, { 19502, 10, -4 }, { 222, 10, -3 }, { -1126, 10, -3 }, { 2957, 10, -3 }, { -1191, 10, -4 }, { 14364, 10, -4 }, { 14155, 10, -4 }, { -22653, 10, -4 }, { 14155, 10, -4 }, { 32001, 10, -4 }, { 21815, 10, -4 }, { -12331, 10, -4 }, { 19155, 10, -4 }, { -2374, 10, -3 }, { -913, 10, -4 }, { 45693, 10, -4 }, { 99, 10, -2 }, { -16537, 10, -4 }, { 34848, 10, -4 }, { -29614, 10, -4 }, { 19224, 10, -4 }, { 28971, 10, -4 }, { -27018, 10, -4 }, { -11329, 10, -4 }, { 43894, 10, -4 }, { -29235, 10, -4 }, { 11203, 10, -4 }, { 47839, 10, -4 }, { 20343, 10, -4 }, { -26638, 10, -4 }, { 2964, 10, -3 }, { -13743, 10, -4 }, { -13942, 10, -4 }, { 42285, 10, -4 }, { -22042, 10, -4 }, { -3499, 10, -4 }, { 4014, 10, -3 }, { -35961, 10, -4 }, { -11566, 10, -4 }, { 46967, 10, -4 }, { 26138, 10, -4 }, { -21721, 10, -4 }, { 3229, 10, -3 }, { -37604, 10, -4 }, { 6442, 10, -4 }, { 47464, 10, -4 }, { -38214, 10, -4 }, { -3672, 10, -4 }, { 4668, 10, -3 }, { -31725, 10, -4 }, { 2508, 10, -3 }, { 36445, 10, -4 }, { -25741, 10, -4 }, { -9142, 10, -4 }, { 44726, 10, -4 }, { -19295, 10, -4 }, { 1572, 10, -3 }, { -816, 10, -4 }, { -6107, 10, -4 }, { -33004, 10, -4 }, { 53712, 10, -4 }, { -40752, 10, -4 }, { 45435, 10, -4 }, { 9917, 10, -4 }, { 1665, 10, -4 }, { -41856, 10, -4 }, { 54791, 10, -4 }, { -481, 10, -2 }, { 43208, 10, -4 }, { 19492, 10, -4 }, { 20895, 10, -4 }, { -5339, 10, -3 }, { 47094, 10, -4 }, { 30216, 10, -4 }, { -54791, 10, -4 }, { 39174, 10, -4 }, { -1223, 10, -3 }, { -1518, 10, -4 }, { -3102, 10, -3 }, { -31449, 10, -4 }, { 57786, 10, -4 }, { 47743, 10, -4 }, { -46341, 10, -4 }, { -37545, 10, -4 }, { 50411, 10, -4 }, { 39246, 10, -4 }, { 10413, 10, -4 }, { 12886, 10, -4 }, { -3797, 10, -4 }, { 4629, 10, -4 }, { -41912, 10, -4 }, { -38414, 10, -4 }, { 60175, 10, -4 }, { 48602, 10, -4 }, { -54261, 10, -4 }, { -43328, 10, -4 }, { 46692, 10, -4 }, { 37485, 10, -4 }, { 21991, 10, -4 }, { 20507, 10, -4 }, { 18435, 10, -4 }, { 19838, 10, -4 }, { -57283, 10, -4 }, { -4749, 10, -3 }, { 53224, 10, -4 }, { 42476, 10, -4 }, { 29764, 10, -4 }, { 2721, 10, -3 }, { -60054, 10, -4 }, { -48592, 10, -4 }, { 44656, 10, -4 }, { 36172, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, 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, 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 { 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 39, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 67, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 82, 83, 83, 84, 84 }, aid2 { 31, 32, 33, 43, 44, 45, 61, 62, 63, 34, 35, 34, 36, 35, 36, 40, 46, 41, 47, 42, 48, 41, 40, 42, 41, 49, 42, 50, 40, 51, 52, 55, 53, 56, 54, 57, 52, 58, 53, 59, 54, 60, 55, 59, 56, 60, 57, 58, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 76, 71, 77, 72, 78, 81, 79, 80, 76, 79, 77, 80, 78, 81, 82, 83, 84, 85, 86, 87, 85, 87, 85, 86, 86, 87 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 41, 10, 2 } }, { 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 18 }, { 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 '00000371F07C3E00000000000000000000001830000183060C183060 C183060C000000015400001A00000000000E00A098020008C0000400880200D008000200002000 0000880100008809203688101082200025A0000A880788C8F08FC0000200001000008000040000 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/C87H36O18/c88-73-85-77(92)104-17-11-98-5-2-96-9-1 5-102-75(90)87-78(93)105-18-12-99-6-3-95-8-14-101-74(89)86(76(91)103-16-10-97- 4-1-94-7-13-100-73)80-62-44-35-27-21-23-19-22-20-24(21)30-36-26(20)31-37-28(22 )34-25(19)32-38(29(23)35)47(62)53-40(32)49-43(34)61-46(37)52-41(31)51-45(36)63 -48-39(30)33(27)42-50(44)65(80)57-60-71-58-55(68(53)83(71,80)86)64(49)79(61,85 )82(85)67(52)56-59(70(58)82)72(60)84(87,69(57)54(42)48)81(63,87)66(51)56/h1-18 H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CFRARNRVDCYNJB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 87, 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 "1368.19016430" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C87H36O18" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1369.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O) C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C%11C23C2=C3C%13=C%13C %14=C%15C%16=C%17C%13=C%12C%12=C%10C%10=C6C7=C6C7=C%10C(=C%17%12)C%10=C%16C%12 =C%15C%13=C%15C44C55C%16=C%17C%15=C%12C(=C%107)C%17=C6C8=C%16C(=C91)C5=C%11C2= C4C%13=C%143" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O) C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C%11C23C2=C3C%13=C%13C %14=C%15C%16=C%17C%13=C%12C%12=C%10C%10=C6C7=C6C7=C%10C(=C%17%12)C%10=C%16C%12 =C%15C%13=C%15C44C55C%16=C%17C%15=C%12C(=C%107)C%17=C6C8=C%16C(=C91)C5=C%11C2= C4C%13=C%143" }, { 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 { 213, 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 "1368.19016430" } }, count { heavy-atom 105, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }