PC-Compounds ::= { { id { id cid 16149827 }, 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 }, element { 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, 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, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 64, 65, 67, 67, 68, 68, 69, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 76, 77, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83 }, aid2 { 75, 79, 76, 80, 6, 7, 8, 31, 5, 9, 13, 32, 10, 14, 33, 15, 16, 34, 11, 17, 12, 18, 11, 19, 12, 20, 12, 23, 27, 24, 28, 21, 29, 22, 30, 21, 25, 22, 26, 23, 25, 24, 26, 35, 36, 39, 40, 37, 38, 28, 41, 42, 30, 43, 44, 67, 84, 85, 68, 86, 87, 69, 88, 89, 70, 90, 91, 37, 47, 38, 48, 45, 46, 45, 49, 46, 50, 49, 51, 50, 51, 47, 54, 48, 55, 52, 53, 56, 57, 58, 59, 60, 56, 58, 57, 59, 55, 61, 62, 61, 62, 63, 64, 63, 64, 65, 66, 65, 66, 66, 70, 71, 69, 72, 73, 74, 75, 92, 76, 93, 77, 94, 78, 95, 78, 77, 96, 97, 81, 98, 99, 82, 100, 101, 83, 102, 103, 83, 104, 105, 106, 107 }, order { 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, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 6, top 7, bottom 8, below 31, parity any, type tetrahedral }, tetrahedral { center 4, above 5, top 9, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 16, below 34, 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 }, conformers { { x { { 1165, 10, -2 }, { 58626, 10, -4 }, { 88115, 10, -4 }, { 74528, 10, -4 }, { 65868, 10, -4 }, { 83502, 10, -4 }, { 92127, 10, -4 }, { 74688, 10, -4 }, { 83188, 10, -4 }, { 65868, 10, -4 }, { 83188, 10, -4 }, { 74528, 10, -4 }, { 74688, 10, -4 }, { 56768, 10, -4 }, { 106105, 10, -4 }, { 80811, 10, -4 }, { 101188, 10, -4 }, { 65708, 10, -4 }, { 92127, 10, -4 }, { 56768, 10, -4 }, { 10855, 10, -3 }, { 70657, 10, -4 }, { 84569, 10, -4 }, { 509, 10, -2 }, { 101188, 10, -4 }, { 56687, 10, -4 }, { 65708, 10, -4 }, { 56687, 10, -4 }, { 116128, 10, -4 }, { 116561, 10, -4 }, { 98105, 10, -4 }, { 76586, 10, -4 }, { 51754, 10, -4 }, { 8888, 10, -3 }, { 114185, 10, -4 }, { 60705, 10, -4 }, { 106548, 10, -4 }, { 46553, 10, -4 }, { 91273, 10, -4 }, { 41752, 10, -4 }, { 7316, 10, -3 }, { 46378, 10, -4 }, { 122061, 10, -4 }, { 105833, 10, -4 }, { 103028, 10, -4 }, { 38954, 10, -4 }, { 121302, 10, -4 }, { 93888, 10, -4 }, { 8566, 10, -3 }, { 39744, 10, -4 }, { 43306, 10, -4 }, { 8834, 10, -3 }, { 34691, 10, -4 }, { 129434, 10, -4 }, { 13095, 10, -3 }, { 98219, 10, -4 }, { 41072, 10, -4 }, { 80996, 10, -4 }, { 29729, 10, -4 }, { 5518, 10, -3 }, { 78687, 10, -4 }, { 2, 10, 0 }, { 69404, 10, -4 }, { 26499, 10, -4 }, { 68417, 10, -4 }, { 29707, 10, -4 }, { 103483, 10, -4 }, { 63928, 10, -4 }, { 50723, 10, -4 }, { 9887, 10, -3 }, { 118485, 10, -4 }, { 64172, 10, -4 }, { 36848, 10, -4 }, { 105259, 10, -4 }, { 127535, 10, -4 }, { 5048, 10, -3 }, { 36725, 10, -4 }, { 120502, 10, -4 }, { 105841, 10, -4 }, { 67219, 10, -4 }, { 95571, 10, -4 }, { 76248, 10, -4 }, { 85703, 10, -4 }, { 9676, 10, -3 }, { 103832, 10, -4 }, { 79223, 10, -4 }, { 82532, 10, -4 }, { 50303, 10, -4 }, { 45576, 10, -4 }, { 90225, 10, -4 }, { 83153, 10, -4 }, { 120773, 10, -4 }, { 69577, 10, -4 }, { 31514, 10, -4 }, { 101856, 10, -4 }, { 31344, 10, -4 }, { 123657, 10, -4 }, { 104083, 10, -4 }, { 110362, 10, -4 }, { 6465, 10, -3 }, { 72286, 10, -4 }, { 93606, 10, -4 }, { 100237, 10, -4 }, { 73878, 10, -4 }, { 81188, 10, -4 }, { 83534, 10, -4 }, { 90508, 10, -4 } }, y { { 32298, 10, -4 }, { -38687, 10, -4 }, { 25346, 10, -4 }, { -4093, 10, -4 }, { 907, 10, -4 }, { 34219, 10, -4 }, { 16254, 10, -4 }, { 26322, 10, -4 }, { 907, 10, -4 }, { 10908, 10, -4 }, { 10908, 10, -4 }, { 15908, 10, -4 }, { -14508, 10, -4 }, { -4161, 10, -4 }, { 28753, 10, -4 }, { 42445, 10, -4 }, { 11116, 10, -4 }, { 316, 10, -2 }, { -4439, 10, -4 }, { 15976, 10, -4 }, { 18567, 10, -4 }, { 40646, 10, -4 }, { -15579, 10, -4 }, { 7955, 10, -4 }, { 699, 10, -4 }, { 26392, 10, -4 }, { -19785, 10, -4 }, { -14577, 10, -4 }, { 25723, 10, -4 }, { 48694, 10, -4 }, { 24905, 10, -4 }, { -192, 10, -2 }, { -4864, 10, -4 }, { 4265, 10, -3 }, { -1027, 10, -4 }, { 43719, 10, -4 }, { -811, 10, -3 }, { 29042, 10, -4 }, { -23627, 10, -4 }, { 3195, 10, -4 }, { -27147, 10, -4 }, { -14814, 10, -4 }, { 17096, 10, -4 }, { 53261, 10, -4 }, { -17803, 10, -4 }, { 21832, 10, -4 }, { 6652, 10, -4 }, { 45435, 10, -4 }, { -29136, 10, -4 }, { -692, 10, -3 }, { -24766, 10, -4 }, { -38136, 10, -4 }, { 12472, 10, -4 }, { 24548, 10, -4 }, { 34921, 10, -4 }, { -3526, 10, -3 }, { 41478, 10, -4 }, { -40892, 10, -4 }, { -9111, 10, -4 }, { -29122, 10, -4 }, { -56412, 10, -4 }, { -413, 10, -4 }, { -37946, 10, -4 }, { -18842, 10, -4 }, { -50009, 10, -4 }, { -35222, 10, -4 }, { 33336, 10, -4 }, { -277, 10, -2 }, { -20076, 10, -4 }, { 42209, 10, -4 }, { 30612, 10, -4 }, { -43581, 10, -4 }, { -27805, 10, -4 }, { 56053, 10, -4 }, { 42884, 10, -4 }, { -51628, 10, -4 }, { -43686, 10, -4 }, { 56412, 10, -4 }, { 21333, 10, -4 }, { -26038, 10, -4 }, { 10003, 10, -4 }, { -13696, 10, -4 }, { -1678, 10, -4 }, { 18852, 10, -4 }, { 22529, 10, -4 }, { -24812, 10, -4 }, { -17443, 10, -4 }, { 1164, 10, -4 }, { -5386, 10, -4 }, { 48702, 10, -4 }, { 45026, 10, -4 }, { 2485, 10, -3 }, { -46618, 10, -4 }, { -24643, 10, -4 }, { 61236, 10, -4 }, { -46766, 10, -4 }, { 61749, 10, -4 }, { 27279, 10, -4 }, { 1709, 10, -3 }, { -20395, 10, -4 }, { -29611, 10, -4 }, { 15884, 10, -4 }, { 592, 10, -3 }, { -7967, 10, -4 }, { -17444, 10, -4 }, { 413, 10, -3 }, { -5596, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 60, 61, 62, 63, 64, 65, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, aid2 { 31, 32, 33, 34, 11, 17, 12, 18, 11, 19, 12, 20, 12, 23, 27, 24, 28, 21, 29, 22, 30, 21, 25, 22, 26, 23, 25, 24, 26, 35, 36, 39, 40, 37, 38, 28, 41, 42, 30, 43, 44, 37, 47, 38, 48, 45, 46, 45, 49, 46, 50, 49, 51, 50, 51, 47, 54, 48, 55, 52, 53, 56, 57, 58, 59, 60, 56, 58, 57, 59, 55, 61, 62, 61, 62, 63, 64, 63, 64, 65, 66, 65, 66, 66, 70, 71, 69, 72, 73, 74, 75, 76, 77, 78, 78, 77 } } } } } }, 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 { 478, 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 2 }, { 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 '00000371E07C3000000000000000000000000000000183060C103060 C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020 000888000608880C262284311A823820A4C01108A80780E0F80FE000030000100000C000060000 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63 .162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0 15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04 1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26) ,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40( 54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63 .162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0 15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04 1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26) ,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40( 54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.1< SUP>13,17.155,63.162,66.174,77.03, 28.03,45.04,26.05,43.06,24.0 7,42.08,39.09,23.010,38.012,2 2.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,5 7.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12 ,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49, 51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63 .162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0 15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04 1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26) ,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40( 54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63 .162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0 15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04 1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26) ,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40( 54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { 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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63 .162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0 15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04 1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26) ,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40( 54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C81H24O2/c1-2-8-82-20-7-5-17-13-79-72-58-50-39-31 -24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52 -41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)61-65-55(45)67-63(53)71(57)78 -12-16-4-6-21(83-9-3-1)11-19(16)15-81(78)76-66(62(52)70(56)78)54(44)64(60(72)4 8(37)39)74(79)68(76)69(77(67)81)75(65)80(79,14-18(17)10-20)73(61)59(51)58/h4-7 ,10-11H,1-3,8-9,12-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SOIOKOKHHJMFTN-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 { 168, 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 "1028.177630004" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C81H24O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1029.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C% 15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15 %19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21 C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C 51)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C% 15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15 %19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21 C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C 51)C=C2" }, { 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 { 185, 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 "1028.177630004" } }, count { heavy-atom 83, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }