PC-Compounds ::= { { id { id cid 6440821 }, 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, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160 }, element { s, s, o, o, o, 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, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 21, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 64, 64, 64, 65, 66, 66, 66, 67, 67, 68, 68, 68, 69, 69, 70, 70, 71, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78 }, aid2 { 15, 18, 19, 20, 17, 21, 22, 23, 24, 25, 26, 28, 29, 31, 27, 37, 32, 35, 30, 52, 40, 44, 42, 49, 48, 58, 34, 134, 50, 64, 57, 62, 63, 67, 150, 70, 152, 157, 26, 39, 53, 27, 41, 54, 33, 79, 33, 80, 31, 36, 81, 32, 34, 82, 34, 35, 55, 38, 83, 36, 84, 85, 86, 87, 47, 88, 89, 90, 40, 46, 91, 43, 59, 92, 43, 93, 94, 45, 95, 45, 96, 97, 44, 46, 98, 99, 100, 51, 101, 102, 103, 104, 105, 50, 106, 107, 49, 51, 108, 56, 109, 52, 110, 111, 112, 60, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 57, 123, 124, 58, 125, 61, 126, 127, 128, 129, 65, 130, 131, 63, 132, 133, 63, 66, 68, 135, 65, 67, 136, 69, 70, 137, 138, 71, 72, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 73, 149, 74, 151, 75, 76, 77, 153, 154, 155, 156, 78, 158, 159, 160 }, order { single, single, double, double, single, single, 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, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 24, above 3, top 39, bottom 26, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 27, bottom 41, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 33, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 6, top 33, bottom 25, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 36, bottom 31, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 34, bottom 32, below 82, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 8, top 35, bottom 34, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 28, bottom 38, below 83, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 7, top 29, bottom 36, below 84, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 12, top 30, bottom 29, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 7, top 47, bottom 30, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 6, top 40, bottom 46, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 31, top 59, bottom 43, below 92, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 9, top 45, bottom 37, below 95, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 46, bottom 44, below 98, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 9, top 42, bottom 51, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 11, top 51, bottom 49, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 10, top 48, bottom 56, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 13, top 52, bottom 47, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 8, top 60, bottom 50, below 113, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 14, top 56, bottom 58, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 11, top 57, bottom 61, below 126, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 14, top 63, bottom 66, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 15, top 61, bottom 62, below 135, parity clockwise, type tetrahedral }, tetrahedral { center 64, above 13, top 65, bottom 67, below 136, parity clockwise, type tetrahedral }, tetrahedral { center 67, above 16, top 71, bottom 64, below 72, parity counterclockwise, type tetrahedral }, planar { left 72, ltop 67, lbottom 149, right 73, rtop 151, rbottom 74, parity opposite, type planar } }, 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, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160 }, conformers { { x { { 203439, 10, -4 }, { 222302, 10, -4 }, { 82788, 10, -4 }, { 76575, 10, -4 }, { 49737, 10, -4 }, { 106948, 10, -4 }, { 62222, 10, -4 }, { 3457, 10, -3 }, { 125233, 10, -4 }, { 142793, 10, -4 }, { 163545, 10, -4 }, { 33114, 10, -4 }, { 48117, 10, -4 }, { 182598, 10, -4 }, { 20293, 10, -3 }, { 50086, 10, -4 }, { 217818, 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{ 76864, 10, -4 }, { 68764, 10, -4 }, { 12104, 10, -4 }, { 8749, 10, -4 }, { 648, 10, -4 }, { 4204, 10, -3 }, { 41511, 10, -4 }, { 43165, 10, -4 }, { 71668, 10, -4 }, { 51778, 10, -4 }, { 45578, 10, -4 }, { 39378, 10, -4 }, { -16893, 10, -4 }, { -24232, 10, -4 }, { 73342, 10, -4 }, { 73687, 10, -4 }, { 23407, 10, -4 }, { 58899, 10, -4 }, { -41824, 10, -4 }, { 51459, 10, -4 }, { 55842, 10, -4 }, { 38551, 10, -4 }, { 35789, 10, -4 }, { 44111, 10, -4 }, { -37774, 10, -4 }, { -46319, 10, -4 }, { 3897, 10, -3 }, { 34587, 10, -4 }, { -43726, 10, -4 }, { -50703, 10, -4 }, { -56014, 10, -4 }, { -62229, 10, -4 }, { -52087, 10, -4 }, { -58434, 10, -4 }, { 89628, 10, -4 }, { -76174, 10, -4 }, { -69869, 10, -4 }, { -75904, 10, -4 }, { -84398, 10, -4 }, { 2192, 10, -3 }, { -8963, 10, -3 }, { -95772, 10, -4 }, { -85835, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up }, aid1 { 24, 25, 26, 27, 28, 29, 30, 31, 32, 34, 35, 37, 38, 40, 42, 44, 48, 49, 50, 52, 57, 58, 62, 63, 64, 67 }, aid2 { 53, 54, 79, 80, 81, 82, 55, 83, 84, 12, 88, 91, 59, 95, 98, 101, 108, 109, 110, 113, 125, 126, 68, 15, 136, 16 } } } } } }, 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 { 254, 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 21 }, { 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 4 }, { 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 11 }, { 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 '00000371F07C3E006000000000000000000000000000000000002448 91224480120000900000001A00000800000D54A080020200000006808002204200300000002000 0008080000000809140200210002500005C0000BB003C0E0FC0E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3 1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(1R,2E)-1-hydroxy-1-met hyl-4-methylene-hepta-2,6-dienyl]-13,25,27,30,35-pentamethyl-39-methylene-13-( 2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0 3,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-y l] hydrogen sulfate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sulfuric acid [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S, 40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methyleneocta-3,7-dien -2-yl]-13,25,27,30,35-pentamethyl-39-methylene-13-(2-sulfooxyethyl)-4,8,12,17, 21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011, 16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(1R,3S,5R,7S,9R,11S ,13R,14S,16R,18S,20R,22S,25R< /I>,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pe ntamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-u ndecaoxaundecacyclo[25.22.0.03,25.05,22.07,20 .09,18.011,16.031,48.033,46.0 35,44.037,42]nonatetracontan-14-yl] hydrogen sulfate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3 1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-met hylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-su lfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25 .05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3 1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-13,25,27,30,35-pentamethyl-39-methylid ene-40-[(2R,3E)-5-methylidene-2-oxidanyl-octa-3,7-dien-2-yl]-34-oxidanyl-13-(2 -sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03 ,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl ] hydrogen sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sulfuric acid [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S, 40S,42R,44S,46R,48S)-34-hydroxy-40-[(1R,2E)-1-hydroxy-1-methyl-4-methylene-hep ta-2,6-dienyl]-13,25,27,30,35-pentamethyl-39-methylene-13-(2-sulfoxyethyl)-4,8 ,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09, 18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)2 0-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53( 7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23 -40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29 ,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/ t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,4 9+,50-,51+,52+,53-,54+,55-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HCYDZFJGUKMTQB-AVHIVUAZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1142.47900197" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C55H82O21S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1143.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O 7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C) CC=C)O)OC1(C9O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C @H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O )OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@ H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C" }, { 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 { 286, 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 "1142.47900197" } }, count { heavy-atom 78, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }