PC-Compounds ::= { { id { id cid 56843880 }, 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 }, element { k, na, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 19, 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, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 48, 48, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 57, 57, 58, 58, 59, 59, 59, 60 }, aid2 { 34, 50, 35, 50, 53, 49, 108, 49, 51, 55, 52, 113, 54, 114, 55, 59, 56, 118, 56, 57, 120, 58, 121, 60, 122, 61, 123, 61, 124, 125, 126, 127, 22, 23, 25, 36, 22, 24, 32, 38, 35, 62, 28, 31, 39, 26, 27, 63, 27, 64, 65, 34, 44, 45, 66, 67, 29, 40, 30, 41, 68, 33, 42, 47, 33, 69, 70, 37, 71, 72, 73, 74, 37, 75, 40, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 43, 88, 89, 46, 90, 91, 46, 48, 49, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 51, 106, 52, 107, 54, 109, 54, 56, 110, 111, 57, 112, 58, 115, 60, 116, 60, 61, 117, 119 }, 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, 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 20, above 22, top 25, bottom 23, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 22, top 32, bottom 24, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 20, top 21, bottom 35, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 28, bottom 31, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 21, top 27, bottom 26, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 30, bottom 41, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 29, top 33, bottom 42, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 3, top 37, bottom 26, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 41, top 46, bottom 48, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 3, top 5, bottom 51, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 8, top 50, bottom 52, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 9, top 54, bottom 51, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 5, top 54, bottom 56, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 10, top 52, bottom 53, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 8, top 57, bottom 11, below 112, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 14, top 55, bottom 58, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 15, top 60, bottom 57, below 116, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 11, top 60, bottom 61, below 117, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 16, top 58, bottom 59, below 119, 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, 123, 124, 125, 126, 127 }, 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 }, { 151, 10, -1 }, { 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 }, { 156369, 10, -4 }, { 14563, 10, -3 }, { 1479, 10, -2 }, { 1541, 10, -2 } }, 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 }, { 8707, 10, -3 }, { 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 }, { 9017, 10, -3 }, { 8397, 10, -3 }, { 92439, 10, -4 }, { 81701, 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-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 20, 21, 22, 23, 24, 29, 30, 34, 43, 50, 51, 52, 53, 54, 55, 57, 58, 59, 60 }, aid2 { 36, 38, 62, 39, 63, 68, 47, 3, 48, 3, 8, 9, 56, 10, 8, 14, 15, 61, 16 } } } } } }, charge 3, 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 { 173, 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 16 }, { 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 9 }, { 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 7 }, { 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 '00000371F07E3E200040000000000000000000000000000000003468 C1820000000000C00000001A00100800000F14B080030208000006008802A0D208020000002000 0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000 300000000000000000'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 "ammonium;potassium;sodium;(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,11,14 b-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-tetrahy dropyran-2-carboxylic acid" }, { 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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5 S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,1 4b-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-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid" }, { 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 "azanium;potassium;sodium;(2S,3S,4S,5< I>R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[ (3S,4aR,6aR,6bS,8aS ,11S,12aR,14aR,14bS)-11-c arboxy-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-carboxyli c acid" }, { 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 "azanium;potassium;sodium;(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]o xy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanium;potassium;sodium;(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-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-pi cen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxa ne-2-carboxylic acid" }, { 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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S ,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b, 8a,11,14b-heptamethyl-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-tetrah ydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C42H62O16.K.H3N.Na/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);;1H3 ;/q;+1;;+1/p+1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39 -,40-,41+,42+;;;/m0.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RTOCNTAVOSEEND-DWJAGBRCSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "902.39163578" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H66KNNaO16+3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "903.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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.[NH4+].[Na+].[K+]" }, { 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@]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.[NH4+].[Na+].[K+]" }, { 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 { 268, 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 "902.39163578" } }, count { heavy-atom 61, 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 4, tautomers 5 } } }