PC-Compounds ::= { { id { id cid 45358033 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 52, 52, 54, 54, 55, 55, 56, 56, 56, 57 }, aid2 { 31, 47, 32, 47, 50, 46, 105, 46, 48, 52, 49, 110, 51, 111, 52, 56, 53, 115, 53, 54, 117, 55, 118, 57, 119, 58, 120, 58, 19, 20, 22, 33, 19, 21, 29, 35, 32, 59, 25, 28, 36, 23, 24, 60, 24, 61, 62, 31, 41, 42, 63, 64, 26, 37, 27, 38, 65, 30, 39, 44, 30, 66, 67, 34, 68, 69, 70, 71, 34, 72, 37, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 40, 85, 86, 43, 87, 88, 43, 45, 46, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 48, 103, 49, 104, 51, 106, 51, 53, 107, 108, 54, 109, 55, 112, 57, 113, 57, 58, 114, 116 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 17, above 19, top 20, bottom 22, below 33, parity any, type tetrahedral }, tetrahedral { center 18, above 19, top 21, bottom 29, below 35, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 18, bottom 32, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 17, top 25, bottom 28, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 18, top 23, bottom 24, below 60, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 27, bottom 38, below 65, parity any, type tetrahedral }, tetrahedral { center 27, above 26, top 30, bottom 39, below 44, parity any, type tetrahedral }, tetrahedral { center 31, above 1, top 23, bottom 34, below 72, parity any, type tetrahedral }, tetrahedral { center 40, above 38, top 43, bottom 45, below 46, parity any, type tetrahedral }, tetrahedral { center 47, above 1, top 3, bottom 48, below 103, parity any, type tetrahedral }, tetrahedral { center 48, above 6, top 47, bottom 49, below 104, parity any, type tetrahedral }, tetrahedral { center 49, above 7, top 48, bottom 51, below 106, parity any, type tetrahedral }, tetrahedral { center 50, above 3, top 51, bottom 53, below 107, parity any, type tetrahedral }, tetrahedral { center 51, above 8, top 49, bottom 50, below 108, parity any, type tetrahedral }, tetrahedral { center 52, above 6, top 9, bottom 54, below 109, parity any, type tetrahedral }, tetrahedral { center 54, above 12, top 52, bottom 55, below 112, parity any, type tetrahedral }, tetrahedral { center 55, above 13, top 54, bottom 57, below 113, parity any, type tetrahedral }, tetrahedral { center 56, above 9, top 57, bottom 58, below 114, parity any, type tetrahedral }, tetrahedral { center 57, above 14, top 55, bottom 56, below 116, 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 }, conformers { { x { { 68671, 10, -4 }, { 5172, 10, -3 }, { 5135, 10, -3 }, { 58747, 10, -4 }, { 43882, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77681, 10, -4 }, { 6892, 10, -3 }, { 6904, 10, -3 }, { 77643, 10, -4 }, { 7792, 10, -3 }, { 86801, 10, -4 }, { 78046, 10, -4 }, { 86921, 10, -4 }, { 68963, 10, -4 }, { 68762, 10, -4 }, { 77722, 10, -4 }, { 86723, 10, -4 }, { 59421, 10, -4 }, { 86763, 10, -4 }, { 68671, 10, -4 }, { 60361, 10, -4 }, { 87522, 10, -4 }, { 59295, 10, -4 }, { 60279, 10, -4 }, { 87497, 10, -4 }, { 60322, 10, -4 }, { 59223, 10, -4 }, { 77764, 10, -4 }, { 59014, 10, -4 }, { 88046, 10, -4 }, { 83113, 10, -4 }, { 68347, 10, -4 }, { 86324, 10, -4 }, { 49015, 10, -4 }, { 53881, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 76385, 10, -4 }, { 83314, 10, -4 }, { 92921, 10, -4 }, { 88824, 10, -4 }, { 89079, 10, -4 }, { 93017, 10, -4 }, { 63466, 10, -4 }, { 88791, 10, -4 }, { 92836, 10, -4 }, { 57398, 10, -4 }, { 533, 10, -2 }, { 92868, 10, -4 }, { 88876, 10, -4 }, { 74046, 10, -4 }, { 88623, 10, -4 }, { 93624, 10, -4 }, { 86422, 10, -4 }, { 53199, 10, -4 }, { 57137, 10, -4 }, { 634, 10, -2 }, { 54922, 10, -4 }, { 57158, 10, -4 }, { 86444, 10, -4 }, { 93607, 10, -4 }, { 8855, 10, -3 }, { 54941, 10, -4 }, { 53095, 10, -4 }, { 57246, 10, -4 }, { 83869, 10, -4 }, { 79877, 10, -4 }, { 88094, 10, -4 }, { 94246, 10, -4 }, { 87998, 10, -4 }, { 77767, 10, -4 }, { 86254, 10, -4 }, { 88458, 10, -4 }, { 72302, 10, -4 }, { 64319, 10, -4 }, { 89486, 10, -4 }, { 91657, 10, -4 }, { 83162, 10, -4 }, { 4892, 10, -3 }, { 42816, 10, -4 }, { 49111, 10, -4 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 55565, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 827, 10, -2 }, { 77331, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 85991, 10, -4 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 5672, 10, -3 } }, y { { -2397, 10, -3 }, { 17932, 10, -4 }, { -2397, 10, -3 }, { 81749, 10, -4 }, { 72858, 10, -4 }, { -4397, 10, -3 }, { -5397, 10, -3 }, { -4397, 10, -3 }, { -5897, 10, -3 }, { -2897, 10, -3 }, { -1397, 10, -3 }, { -5397, 10, -3 }, { -7397, 10, -3 }, { -8397, 10, -3 }, { -8397, 10, -3 }, { -6897, 10, -3 }, { 23032, 10, -4 }, { 7583, 10, -4 }, { 17999, 10, -4 }, { 33032, 10, -4 }, { 234, 10, -3 }, { 17999, 10, -4 }, { -8509, 10, -4 }, { 7583, 10, -4 }, { 37999, 10, -4 }, { 48413, 10, -4 }, { 53725, 10, -4 }, { 38136, 10, -4 }, { 234, 10, -3 }, { 48552, 10, -4 }, { -1397, 10, -3 }, { 22966, 10, -4 }, { 24807, 10, -4 }, { -8509, 10, -4 }, { 12617, 10, -4 }, { 31334, 10, -4 }, { 32965, 10, -4 }, { 53583, 10, -4 }, { 64575, 10, -4 }, { 64431, 10, -4 }, { -8432, 10, -4 }, { -1713, 10, -3 }, { 69964, 10, -4 }, { 58825, 10, -4 }, { 64276, 10, -4 }, { 73013, 10, -4 }, { -2897, 10, -3 }, { -3897, 10, -3 }, { -4397, 10, -3 }, { -2897, 10, -3 }, { -3897, 10, -3 }, { -5397, 10, -3 }, { -2397, 10, -3 }, { -5897, 10, -3 }, { -6897, 10, -3 }, { -6897, 10, -3 }, { -7397, 10, -3 }, { -7397, 10, -3 }, { 13721, 10, -4 }, { -718, 10, -4 }, { 17009, 10, -4 }, { 2386, 10, -3 }, { 1771, 10, -4 }, { 8715, 10, -4 }, { 4519, 10, -3 }, { 32291, 10, -4 }, { 39173, 10, -4 }, { 8201, 10, -4 }, { 135, 10, -3 }, { 47467, 10, -4 }, { 54381, 10, -4 }, { -1706, 10, -3 }, { 18705, 10, -4 }, { 25907, 10, -4 }, { 30908, 10, -4 }, { -7377, 10, -4 }, { -14321, 10, -4 }, { 17974, 10, -4 }, { 15737, 10, -4 }, { 7259, 10, -4 }, { 25224, 10, -4 }, { 30281, 10, -4 }, { 37444, 10, -4 }, { 36045, 10, -4 }, { 54526, 10, -4 }, { 47706, 10, -4 }, { 63491, 10, -4 }, { 70404, 10, -4 }, { -14632, 10, -4 }, { -8384, 10, -4 }, { -2232, 10, -4 }, { -20272, 10, -4 }, { -22476, 10, -4 }, { -13989, 10, -4 }, { 74739, 10, -4 }, { 74677, 10, -4 }, { 53492, 10, -4 }, { 61987, 10, -4 }, { 64158, 10, -4 }, { 70476, 10, -4 }, { 64181, 10, -4 }, { 58077, 10, -4 }, { -2277, 10, -3 }, { -3587, 10, -3 }, { 8707, 10, -3 }, { -4707, 10, -3 }, { -2277, 10, -3 }, { -3587, 10, -3 }, { -5087, 10, -3 }, { -5707, 10, -3 }, { -5017, 10, -3 }, { -6207, 10, -3 }, { -7517, 10, -3 }, { -6587, 10, -3 }, { -2587, 10, -3 }, { -7707, 10, -3 }, { -4777, 10, -3 }, { -7087, 10, -3 }, { -8707, 10, -3 }, { -8707, 10, -3 } }, style { annotation { wavy, wavy, wedge-down, wedge-down, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 17, 18, 19, 20, 21, 26, 27, 31, 40, 47, 48, 49, 50, 51, 52, 54, 55, 56, 57 }, aid2 { 33, 35, 59, 36, 24, 38, 44, 1, 45, 1, 6, 7, 53, 8, 6, 12, 13, 58, 14 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 173, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C3E000000000000000000000000000000000000003468 C1820000000000C00000001A00000800000F14B080030208000006008802A0D208020000002000 0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[(6bS,14aR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptameth yl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carb oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2- carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[[2-[[(6bS,14aR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamet hyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-car boxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[(6bS,14aR)-11-carboxy-4 ,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]- 6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[(6bS,14aR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptameth yl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carb oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[(6bS,14aR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptameth yl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]o xy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carbo xylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[(6bS,14aR)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-h eptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-car boxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2 -carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19- 17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26 (47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,2 1-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22?,23? ,24?,25?,26?,27?,28?,29?,30?,31-,34?,35?,38?,39?,40?,41-,42?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LPLVUJXQOOQHMX-FCHCTBSCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "822.40378589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C42H62O16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "822.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5 )C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@]12CCC3(CCC(CC3C1=CC(=O)[C@H]4C2(CCC5C4(CCC(C5(C)C)OC 6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)(C)C(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 267, 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 "822.40378589" } }, count { heavy-atom 58, atom-chiral 19, atom-chiral-def 2, atom-chiral-undef 17, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }