PC-Compounds ::= { { id { id cid 25210700 }, 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 }, element { k, k, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 } } }, bonds { aid1 { 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 46, 47, 47, 47, 49, 49, 50, 50, 51, 51, 52, 52, 52, 53, 54, 54, 56, 56, 57, 57, 58, 58, 58, 59 }, aid2 { 33, 49, 34, 49, 52, 48, 107, 48, 50, 54, 51, 112, 53, 113, 54, 58, 55, 117, 55, 56, 119, 57, 120, 59, 121, 60, 122, 60, 21, 22, 24, 35, 21, 23, 31, 37, 34, 61, 27, 30, 38, 25, 26, 62, 26, 63, 64, 33, 43, 44, 65, 66, 28, 39, 29, 40, 67, 32, 41, 46, 32, 68, 69, 36, 70, 71, 72, 73, 36, 74, 39, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 42, 87, 88, 45, 89, 90, 45, 47, 48, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 50, 105, 51, 106, 53, 108, 53, 55, 109, 110, 56, 111, 57, 114, 59, 115, 59, 60, 116, 118 }, 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 19, above 21, top 24, bottom 22, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 21, top 31, bottom 23, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 19, top 20, bottom 34, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 19, top 27, bottom 30, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 26, bottom 25, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 27, top 29, bottom 40, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 32, bottom 41, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 36, bottom 25, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 40, top 45, bottom 47, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 3, top 5, bottom 50, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 8, top 49, bottom 51, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 9, top 53, bottom 50, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 5, top 53, bottom 55, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 10, top 51, bottom 52, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 8, top 56, bottom 11, below 111, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 14, top 54, bottom 57, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 15, top 59, bottom 56, below 115, parity counterclockwise, type tetrahedral }, tetrahedral { center 58, above 11, top 59, bottom 60, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 16, top 57, bottom 58, below 118, parity clockwise, 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 }, conformers { { x { { 25495, 10, -4 }, { 0, 10, 0 }, { 9966, 10, -3 }, { 82709, 10, -4 }, { 82339, 10, -4 }, { 89736, 10, -4 }, { 74872, 10, -4 }, { 9966, 10, -3 }, { 82339, 10, -4 }, { 65019, 10, -4 }, { 91, 10, -1 }, { 56359, 10, -4 }, { 65019, 10, -4 }, { 11698, 10, -3 }, { 11698, 10, -3 }, { 9966, 10, -3 }, { 82339, 10, -4 }, { 73679, 10, -4 }, { 108671, 10, -4 }, { 99909, 10, -4 }, { 10003, 10, -3 }, { 108632, 10, -4 }, { 10891, 10, -3 }, { 11779, 10, -3 }, { 109035, 10, -4 }, { 11791, 10, -3 }, { 99952, 10, -4 }, { 99752, 10, -4 }, { 108712, 10, -4 }, { 117712, 10, -4 }, { 9041, 10, -3 }, { 117753, 10, -4 }, { 9966, 10, -3 }, { 9135, 10, -3 }, { 118512, 10, -4 }, { 90284, 10, -4 }, { 91268, 10, -4 }, { 118487, 10, -4 }, { 91312, 10, -4 }, { 90212, 10, -4 }, { 108754, 10, -4 }, { 90003, 10, -4 }, { 119035, 10, -4 }, { 114102, 10, -4 }, { 99336, 10, -4 }, { 117314, 10, -4 }, { 80005, 10, -4 }, { 8487, 10, -3 }, { 91, 10, -1 }, { 91, 10, -1 }, { 82339, 10, -4 }, { 73679, 10, -4 }, { 73679, 10, -4 }, { 9966, 10, -3 }, { 65019, 10, -4 }, { 10832, 10, -3 }, { 10832, 10, -3 }, { 91, 10, -1 }, { 9966, 10, -3 }, { 82339, 10, -4 }, { 107374, 10, -4 }, { 116304, 10, -4 }, { 12391, 10, -3 }, { 119813, 10, -4 }, { 120068, 10, -4 }, { 124006, 10, -4 }, { 92491, 10, -4 }, { 11978, 10, -3 }, { 123825, 10, -4 }, { 88387, 10, -4 }, { 8429, 10, -3 }, { 123857, 10, -4 }, { 119866, 10, -4 }, { 94285, 10, -4 }, { 119612, 10, -4 }, { 124613, 10, -4 }, { 117412, 10, -4 }, { 84189, 10, -4 }, { 88127, 10, -4 }, { 94389, 10, -4 }, { 85911, 10, -4 }, { 88148, 10, -4 }, { 117434, 10, -4 }, { 124597, 10, -4 }, { 11954, 10, -3 }, { 8593, 10, -3 }, { 84085, 10, -4 }, { 88235, 10, -4 }, { 114858, 10, -4 }, { 110867, 10, -4 }, { 119083, 10, -4 }, { 125235, 10, -4 }, { 118987, 10, -4 }, { 108757, 10, -4 }, { 117243, 10, -4 }, { 119447, 10, -4 }, { 103291, 10, -4 }, { 95308, 10, -4 }, { 120475, 10, -4 }, { 122647, 10, -4 }, { 114152, 10, -4 }, { 79909, 10, -4 }, { 73805, 10, -4 }, { 801, 10, -2 }, { 96369, 10, -4 }, { 91, 10, -1 }, { 86554, 10, -4 }, { 7697, 10, -3 }, { 73679, 10, -4 }, { 6831, 10, -3 }, { 9429, 10, -3 }, { 7697, 10, -3 }, { 65019, 10, -4 }, { 11369, 10, -3 }, { 10832, 10, -3 }, { 8563, 10, -3 }, { 50989, 10, -4 }, { 9429, 10, -3 }, { 11698, 10, -3 }, { 12235, 10, -3 }, { 105029, 10, -4 }, { 87709, 10, -4 } }, y { { 8452, 10, -3 }, { 8452, 10, -3 }, { 631, 10, -2 }, { 105002, 10, -4 }, { 631, 10, -2 }, { 168819, 10, -4 }, { 159928, 10, -4 }, { 431, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 581, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 110102, 10, -4 }, { 94653, 10, -4 }, { 105069, 10, -4 }, { 120102, 10, -4 }, { 8941, 10, -3 }, { 105069, 10, -4 }, { 78561, 10, -4 }, { 94653, 10, -4 }, { 125069, 10, -4 }, { 135483, 10, -4 }, { 140795, 10, -4 }, { 125206, 10, -4 }, { 8941, 10, -3 }, { 135622, 10, -4 }, { 731, 10, -2 }, { 110035, 10, -4 }, { 111877, 10, -4 }, { 78561, 10, -4 }, { 99687, 10, -4 }, { 118404, 10, -4 }, { 120035, 10, -4 }, { 140653, 10, -4 }, { 151645, 10, -4 }, { 151501, 10, -4 }, { 78638, 10, -4 }, { 6994, 10, -3 }, { 157034, 10, -4 }, { 145895, 10, -4 }, { 151346, 10, -4 }, { 160083, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 100791, 10, -4 }, { 85217, 10, -4 }, { 104079, 10, -4 }, { 11093, 10, -3 }, { 88841, 10, -4 }, { 95785, 10, -4 }, { 131064, 10, -4 }, { 119361, 10, -4 }, { 126243, 10, -4 }, { 95271, 10, -4 }, { 8842, 10, -3 }, { 134537, 10, -4 }, { 141451, 10, -4 }, { 7001, 10, -3 }, { 105775, 10, -4 }, { 112977, 10, -4 }, { 117978, 10, -4 }, { 79693, 10, -4 }, { 72749, 10, -4 }, { 105044, 10, -4 }, { 102807, 10, -4 }, { 94329, 10, -4 }, { 112294, 10, -4 }, { 117351, 10, -4 }, { 124514, 10, -4 }, { 123115, 10, -4 }, { 141596, 10, -4 }, { 134776, 10, -4 }, { 150561, 10, -4 }, { 157474, 10, -4 }, { 72438, 10, -4 }, { 78686, 10, -4 }, { 84838, 10, -4 }, { 66798, 10, -4 }, { 64594, 10, -4 }, { 73081, 10, -4 }, { 161809, 10, -4 }, { 161747, 10, -4 }, { 140562, 10, -4 }, { 149057, 10, -4 }, { 151228, 10, -4 }, { 157546, 10, -4 }, { 151251, 10, -4 }, { 145147, 10, -4 }, { 55, 10, -1 }, { 419, 10, -2 }, { 17414, 10, -3 }, { 4, 10, 0 }, { 643, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 369, 10, -2 }, { 25, 10, -1 }, { 119, 10, -2 }, { 212, 10, -2 }, { 612, 10, -2 }, { 1, 10, 0 }, { 393, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } }, 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-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 19, 20, 21, 22, 23, 28, 29, 33, 42, 49, 50, 51, 52, 53, 54, 56, 57, 58, 59 }, aid2 { 35, 37, 61, 38, 62, 67, 46, 3, 47, 3, 8, 9, 55, 10, 8, 14, 15, 60, 16 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 '00000371F07C3E000060000000000000000000000000000000003468 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 "dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4 aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-car boxylic 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 "dipotassium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S, 4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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-carbox y-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 "dipotassium;(2S,3S,4S,5R,6R )-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4< I>aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6< I>a,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-car boxy-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 "dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4 aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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 "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4 aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl- 14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy] -6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxyl ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4 aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-hept amethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carbox y-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-ca rboxylic 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/C42H62O16.2K/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 ,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/t1 9-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m 0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BIVBRWYINDPWKA-VLQRKCJKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "900.3311989" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C42H62K2O16+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "901.1" }, { 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.[K+].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@ H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O )O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[K+].[K+]" }, { 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 "900.3311989" } }, count { heavy-atom 60, atom-chiral 19, atom-chiral-def 19, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }