PC-Compounds ::= { { id { id cid 16150399 }, 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 }, element { 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, 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, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 37, 38, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 84 }, aid2 { 39, 75, 40, 76, 41, 77, 42, 78, 39, 40, 41, 42, 12, 14, 15, 16, 11, 13, 17, 21, 13, 18, 22, 14, 23, 24, 39, 41, 40, 42, 19, 25, 20, 26, 19, 27, 20, 28, 20, 31, 35, 32, 36, 29, 37, 30, 38, 29, 33, 30, 34, 31, 33, 32, 34, 43, 44, 47, 48, 45, 46, 36, 49, 50, 38, 51, 52, 45, 55, 46, 56, 53, 54, 53, 57, 54, 58, 57, 59, 58, 59, 55, 60, 56, 61, 62, 63, 64, 65, 66, 67, 68, 61, 69, 70, 64, 66, 65, 67, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 79, 85, 86, 80, 87, 88, 89, 90, 91, 92, 93, 94, 81, 82, 83, 84, 83, 95, 84, 96, 97, 98 }, 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, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 12, bottom 40, below 42, 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 }, conformers { { x { { 78134, 10, -4 }, { 112256, 10, -4 }, { 4795, 10, -3 }, { 102467, 10, -4 }, { 62336, 10, -4 }, { 109773, 10, -4 }, { 62302, 10, -4 }, { 85172, 10, -4 }, { 85774, 10, -4 }, { 63526, 10, -4 }, { 72187, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 10, -4 }, { 72347, 10, -4 }, { 89786, 10, -4 }, { 63526, 10, -4 }, { 80847, 10, -4 }, { 72187, 10, -4 }, { 80847, 10, -4 }, { 54426, 10, -4 }, { 72347, 10, -4 }, { 7847, 10, -3 }, { 103764, 10, -4 }, { 63367, 10, -4 }, { 98847, 10, -4 }, { 54426, 10, -4 }, { 89786, 10, -4 }, { 68316, 10, -4 }, { 106209, 10, -4 }, { 48558, 10, -4 }, { 82228, 10, -4 }, { 54346, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 63367, 10, -4 }, { 78011, 10, -4 }, { 98192, 10, -4 }, { 69433, 10, -4 }, { 10449, 10, -3 }, { 57925, 10, -4 }, { 94095, 10, -4 }, { 58364, 10, -4 }, { 111844, 10, -4 }, { 44212, 10, -4 }, { 104207, 10, -4 }, { 39411, 10, -4 }, { 8401, 10, -3 }, { 44037, 10, -4 }, { 66139, 10, -4 }, { 69356, 10, -4 }, { 11972, 10, -3 }, { 36613, 10, -4 }, { 100687, 10, -4 }, { 601, 10, -2 }, { 118961, 10, -4 }, { 37403, 10, -4 }, { 76182, 10, -4 }, { 46352, 10, -4 }, { 79498, 10, -4 }, { 88983, 10, -4 }, { 3235, 10, -3 }, { 78572, 10, -4 }, { 38731, 10, -4 }, { 85438, 10, -4 }, { 28845, 10, -4 }, { 68548, 10, -4 }, { 36818, 10, -4 }, { 21458, 10, -4 }, { 27984, 10, -4 }, { 28569, 10, -4 }, { 58109, 10, -4 }, { 22777, 10, -4 }, { 2, 10, 0 }, { 88419, 10, -4 }, { 116865, 10, -4 }, { 42351, 10, -4 }, { 101915, 10, -4 }, { 98857, 10, -4 }, { 117676, 10, -4 }, { 108001, 10, -4 }, { 104854, 10, -4 }, { 114578, 10, -4 }, { 11113, 10, -3 }, { 84789, 10, -4 }, { 88662, 10, -4 }, { 122747, 10, -4 }, { 11088, 10, -3 }, { 47489, 10, -4 }, { 3888, 10, -3 }, { 37214, 10, -4 }, { 108106, 10, -4 }, { 101573, 10, -4 }, { 95725, 10, -4 }, { 112044, 10, -4 }, { 99939, 10, -4 }, { 120062, 10, -4 }, { 106349, 10, -4 } }, y { { -31633, 10, -4 }, { 11187, 10, -4 }, { -9333, 10, -4 }, { 37597, 10, -4 }, { -32703, 10, -4 }, { 26826, 10, -4 }, { 364, 10, -4 }, { 36642, 10, -4 }, { 1753, 10, -3 }, { -6909, 10, -4 }, { -11909, 10, -4 }, { 2752, 10, -3 }, { -16913, 10, -4 }, { 22143, 10, -4 }, { 18506, 10, -4 }, { 8438, 10, -4 }, { 3091, 10, -4 }, { -6909, 10, -4 }, { 8091, 10, -4 }, { 3091, 10, -4 }, { -11977, 10, -4 }, { -22324, 10, -4 }, { 34628, 10, -4 }, { 20936, 10, -4 }, { 23784, 10, -4 }, { 3299, 10, -4 }, { 816, 10, -3 }, { -12256, 10, -4 }, { 3283, 10, -3 }, { 10751, 10, -4 }, { 139, 10, -4 }, { -23395, 10, -4 }, { 18576, 10, -4 }, { -7117, 10, -4 }, { -22393, 10, -4 }, { -27602, 10, -4 }, { 44775, 10, -4 }, { 29829, 10, -4 }, { -25659, 10, -4 }, { 18335, 10, -4 }, { -8628, 10, -4 }, { 32128, 10, -4 }, { 35902, 10, -4 }, { -8844, 10, -4 }, { 21225, 10, -4 }, { -15926, 10, -4 }, { -4622, 10, -4 }, { -33718, 10, -4 }, { -2263, 10, -3 }, { -37703, 10, -4 }, { 5009, 10, -3 }, { 9279, 10, -4 }, { 14015, 10, -4 }, { -25619, 10, -4 }, { 4591, 10, -3 }, { -1164, 10, -4 }, { -14736, 10, -4 }, { -40678, 10, -4 }, { -32785, 10, -4 }, { 51106, 10, -4 }, { 47373, 10, -4 }, { 4656, 10, -4 }, { -51106, 10, -4 }, { 33662, 10, -4 }, { -42652, 10, -4 }, { -20206, 10, -4 }, { -47844, 10, -4 }, { -36286, 10, -4 }, { -1188, 10, -3 }, { -41687, 10, -4 }, { -3036, 10, -3 }, { -48668, 10, -4 }, { -2198, 10, -3 }, { -3168, 10, -3 }, { -34006, 10, -4 }, { 1692, 10, -4 }, { -1047, 10, -4 }, { 47582, 10, -4 }, { -32447, 10, -4 }, { -8831, 10, -4 }, { -27175, 10, -4 }, { -24358, 10, -4 }, { -18921, 10, -4 }, { -16483, 10, -4 }, { -39032, 10, -4 }, { -2781, 10, -3 }, { -268, 10, -4 }, { 71, 10, -4 }, { 2424, 10, -4 }, { 409, 10, -3 }, { -4519, 10, -4 }, { 47924, 10, -4 }, { 53773, 10, -4 }, { 4724, 10, -3 }, { -31875, 10, -4 }, { -20579, 10, -4 }, { -21814, 10, -4 }, { -12535, 10, -4 } }, style { annotation { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 37, 38, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 79, 79, 80, 80, 81, 82 }, aid2 { 21, 22, 42, 19, 25, 20, 26, 19, 27, 20, 28, 20, 31, 35, 32, 36, 29, 37, 30, 38, 29, 33, 30, 34, 31, 33, 32, 34, 43, 44, 47, 48, 45, 46, 36, 49, 50, 38, 51, 52, 45, 55, 46, 56, 53, 54, 53, 57, 54, 58, 57, 59, 58, 59, 55, 60, 56, 61, 62, 63, 64, 65, 66, 67, 68, 61, 69, 70, 64, 66, 65, 67, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 81, 82, 83, 84, 83, 84 } } } } } }, 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 { 487, 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 8 }, { 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 4 }, { 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 '00000371C07C3C00000000000000000000001830000183060C103060 C1830608000000015400001A00000000000E00A098023208C0000400880220D208000200002000 0008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000 200001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05,28.06,28.06,56.07,5 4.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.019,41.020,39.0 23,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037,65.040,63.04 2,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14 (18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42( 61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,65-dicarboxyla te" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05, 28.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017 ,43.019,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037, 64.037,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(7 2),7(54),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(6 2),33,35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontae ne-5,65-dicarboxylic acid dimethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05,28< /SUP>.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21 .014,18.015,50.017,43.019,41 .020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64 .037,64.037,65.040,63.042,61 .044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14(18),15,17(43),19(41),20(39 ),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42(61),44(60),45(74),46,48,50, 52,55,57,69(73),70-hentriacontaene-5,65-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05,28.06,28.06,56.07,5 4.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.019,41.020,39.0 23,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037,65.040,63.04 2,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14 (18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42( 61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,65-dicarboxyla te" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dimethyl 4,66-bis(oxidanylidene)-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05,28.06, 28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.01 9,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037 ,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(5 4),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33, 35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,6 5-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,66-diketo-3,67-dioxapentatriacontacyclo[67.2.2.116,45.05 ,28.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.01 7,43.019,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037 ,64.037,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1( 72),7(54),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32( 62),33,35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriaconta ene-5,65-dicarboxylic acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C76H14O8/c1-81-67(77)75-69(79)83-7-9-3-5-10(6-4-9 )8-84-70(80)76(68(78)82-2)72-61-47-39-28-20-13-11-12-14-19(13)32(39)40-29-21(1 4)18-23-16(12)25-24-15(11)22-17(20)26-33-41-30(22)35(24)45-46-36(25)31(23)42-3 4-27(18)38(29)50-54-44(34)56-52(42)60(46)71(75)59(45)51(41)55-43(33)53(49(61)3 7(26)28)63(72)57-58(66(56)74(71,75)65(55)57)64(54)73(72,76)62(50)48(40)47/h3-6 H,7-8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOLPQSFQWYWKRN-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 { 122, 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 "1054.06886740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C76H14O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1054.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11= C%12C4=C4C%13=C%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18 C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%235 )C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OC)C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11= C%12C4=C4C%13=C%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18 C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%235 )C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OC)C=C3" }, { 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 { 105, 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 "1054.06886740" } }, count { heavy-atom 84, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }