PC-Compounds ::= { { id { id cid 70679120 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 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, 33, 34, 35, 35, 36, 36, 37, 37, 38, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 50, 50, 50, 51, 52, 52, 52, 53, 53, 54, 54, 54, 55, 55, 56, 56, 56, 57, 58, 58, 58 }, aid2 { 16, 87, 21, 38, 34, 40, 36, 39, 40, 44, 38, 39, 43, 103, 45, 47, 47, 50, 51, 53, 49, 113, 53, 56, 55, 123, 57, 124, 17, 18, 25, 19, 26, 59, 21, 24, 30, 20, 23, 60, 22, 29, 32, 23, 61, 27, 31, 62, 63, 64, 28, 35, 65, 28, 66, 67, 27, 68, 69, 70, 71, 72, 73, 33, 74, 75, 76, 77, 78, 34, 79, 80, 81, 82, 83, 34, 84, 85, 86, 36, 37, 88, 89, 39, 90, 41, 42, 91, 92, 93, 94, 43, 95, 96, 45, 97, 45, 46, 98, 99, 100, 101, 102, 48, 104, 49, 105, 106, 51, 107, 51, 52, 108, 109, 110, 111, 112, 54, 114, 55, 115, 116, 57, 117, 57, 58, 118, 119, 120, 121, 122 }, order { single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 16, above 1, top 17, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 26, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 24, bottom 21, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 23, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 29, bottom 22, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 18, bottom 23, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 20, top 31, bottom 27, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 18, top 35, bottom 28, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 3, top 33, bottom 31, below 86, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 3, top 42, bottom 5, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 8, top 42, bottom 45, below 97, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 5, top 45, bottom 46, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 9, top 43, bottom 44, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 9, top 48, bottom 10, below 104, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 12, top 48, bottom 51, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 10, top 51, bottom 52, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 11, top 49, bottom 50, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 11, top 54, bottom 13, below 114, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 14, top 54, bottom 57, below 117, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 13, top 57, bottom 58, below 118, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 15, top 55, bottom 56, 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 }, conformers { { x { { 183182, 10, -4 }, { 174387, 10, -4 }, { 129292, 10, -4 }, { 195591, 10, -4 }, { 120632, 10, -4 }, { 157067, 10, -4 }, { 213186, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 183144, 10, -4 }, { 174503, 10, -4 }, { 183105, 10, -4 }, { 165823, 10, -4 }, { 156743, 10, -4 }, { 174426, 10, -4 }, { 156703, 10, -4 }, { 165785, 10, -4 }, { 192556, 10, -4 }, { 192618, 10, -4 }, { 174704, 10, -4 }, { 165744, 10, -4 }, { 198423, 10, -4 }, { 147453, 10, -4 }, { 183067, 10, -4 }, { 14737, 10, -3 }, { 156782, 10, -4 }, { 137994, 10, -4 }, { 137953, 10, -4 }, { 195626, 10, -4 }, { 189731, 10, -4 }, { 20513, 10, -3 }, { 165708, 10, -4 }, { 205108, 10, -4 }, { 120632, 10, -4 }, { 165669, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 181913, 10, -4 }, { 173168, 10, -4 }, { 169044, 10, -4 }, { 156768, 10, -4 }, { 163642, 10, -4 }, { 159683, 10, -4 }, { 198677, 10, -4 }, { 190129, 10, -4 }, { 198003, 10, -4 }, { 176906, 10, -4 }, { 180791, 10, -4 }, { 161789, 10, -4 }, { 169771, 10, -4 }, { 203047, 10, -4 }, { 203015, 10, -4 }, { 151517, 10, -4 }, { 143535, 10, -4 }, { 189267, 10, -4 }, { 183043, 10, -4 }, { 176867, 10, -4 }, { 143415, 10, -4 }, { 151398, 10, -4 }, { 162981, 10, -4 }, { 156805, 10, -4 }, { 150582, 10, -4 }, { 135926, 10, -4 }, { 131882, 10, -4 }, { 132589, 10, -4 }, { 188564, 10, -4 }, { 185114, 10, -4 }, { 185132, 10, -4 }, { 210153, 10, -4 }, { 120632, 10, -4 }, { 171869, 10, -4 }, { 165645, 10, -4 }, { 159469, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 97942, 10, -4 }, { 118172, 10, -4 }, { 111972, 10, -4 }, { 105772, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 63301, 10, -4 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 827, 10, -2 }, { 5135, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 } }, y { { -13888, 10, -4 }, { 21079, 10, -4 }, { -24619, 10, -4 }, { 34894, 10, -4 }, { -9619, 10, -4 }, { 21012, 10, -4 }, { 37719, 10, -4 }, { -24619, 10, -4 }, { -4619, 10, -4 }, { -4619, 10, -4 }, { -24619, 10, -4 }, { -34619, 10, -4 }, { -24619, 10, -4 }, { 5381, 10, -4 }, { -4619, 10, -4 }, { -3888, 10, -4 }, { -8921, 10, -4 }, { 6112, 10, -4 }, { -3954, 10, -4 }, { -9058, 10, -4 }, { 11079, 10, -4 }, { -19474, 10, -4 }, { 6046, 10, -4 }, { 9196, 10, -4 }, { -6898, 10, -4 }, { -19335, 10, -4 }, { -24647, 10, -4 }, { 1171, 10, -4 }, { -3453, 10, -4 }, { 16112, 10, -4 }, { -25007, 10, -4 }, { 942, 10, -4 }, { -8769, 10, -4 }, { -19619, 10, -4 }, { 18713, 10, -4 }, { 26791, 10, -4 }, { 21824, 10, -4 }, { 26045, 10, -4 }, { 31824, 10, -4 }, { -19619, 10, -4 }, { 36045, 10, -4 }, { -24619, 10, -4 }, { -19619, 10, -4 }, { -4619, 10, -4 }, { -9619, 10, -4 }, { 5381, 10, -4 }, { -9619, 10, -4 }, { -19619, 10, -4 }, { -24619, 10, -4 }, { -9619, 10, -4 }, { -19619, 10, -4 }, { -4619, 10, -4 }, { -19619, 10, -4 }, { -9619, 10, -4 }, { -4619, 10, -4 }, { -19619, 10, -4 }, { -9619, 10, -4 }, { -24619, 10, -4 }, { -13086, 10, -4 }, { 324, 10, -4 }, { 14158, 10, -4 }, { -27974, 10, -4 }, { 11864, 10, -4 }, { 4945, 10, -4 }, { 10182, 10, -4 }, { -12577, 10, -4 }, { -997, 10, -3 }, { -25131, 10, -4 }, { -18157, 10, -4 }, { -29422, 10, -4 }, { -29361, 10, -4 }, { -2958, 10, -4 }, { 5336, 10, -4 }, { 1229, 10, -4 }, { 1353, 10, -4 }, { 16136, 10, -4 }, { 22312, 10, -4 }, { 16088, 10, -4 }, { -29782, 10, -4 }, { -29721, 10, -4 }, { 918, 10, -4 }, { 7142, 10, -4 }, { 966, 10, -4 }, { -2924, 10, -4 }, { -9806, 10, -4 }, { -16508, 10, -4 }, { -16967, 10, -4 }, { 3093, 10, -3 }, { 22633, 10, -4 }, { 1819, 10, -3 }, { -25819, 10, -4 }, { 36069, 10, -4 }, { 42245, 10, -4 }, { 36022, 10, -4 }, { -29368, 10, -4 }, { -29368, 10, -4 }, { -25819, 10, -4 }, { -1519, 10, -4 }, { -12719, 10, -4 }, { 5381, 10, -4 }, { 11581, 10, -4 }, { 5381, 10, -4 }, { -30819, 10, -4 }, { -3419, 10, -4 }, { -25445, 10, -4 }, { -18542, 10, -4 }, { -27719, 10, -4 }, { -3419, 10, -4 }, { -16519, 10, -4 }, { 751, 10, -4 }, { -1519, 10, -4 }, { -9988, 10, -4 }, { -37719, 10, -4 }, { -25819, 10, -4 }, { -10695, 10, -4 }, { -3793, 10, -4 }, { -1519, 10, -4 }, { -25819, 10, -4 }, { -3419, 10, -4 }, { -19249, 10, -4 }, { -27719, 10, -4 }, { -29988, 10, -4 }, { 8481, 10, -4 }, { -7719, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 16, 17, 18, 19, 20, 21, 22, 24, 34, 40, 43, 44, 45, 47, 49, 50, 51, 53, 55, 56, 57 }, aid2 { 1, 59, 30, 60, 32, 2, 62, 35, 3, 3, 8, 46, 9, 9, 12, 52, 11, 11, 14, 58, 15 } } } } } }, 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 { 156, 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 15 }, { 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 5 }, { 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 9 }, { 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 '00000371F07C3C000000000000000000000000000001820000003468 D1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000 000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000061000 30000180000C000000'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 "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S ,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4- hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2 -yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,1 1,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate" }, { 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 "acetic acid [(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2 S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]o xy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-fu ran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanth ren-12-yl] ester" }, { 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 "[(3S,5R,8R,9S,10S,12 R,13S,14S,17R)-3-[(2R,4S,5S,6 R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5< I>S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan- 2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2 H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta [a]phenanthren-12-yl] acetate" }, { 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 "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S ,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-me thyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17 -(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopen ta[a]phenanthren-12-yl] acetate" }, { 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 "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4 S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis( oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-ox idanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet radecahydrocyclopenta[a]phenanthren-12-yl] ethanoate" }, { 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 "acetic acid [(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4 S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-te trahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy- 17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr adecahydrocyclopenta[a]phenanthren-12-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22( 3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8- 28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,2 0-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-, 29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RNBLZKNCMWHSIG-DXJNJSHLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "822.44017139" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C43H66O15" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "823.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5 CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H ]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[ C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O" }, { 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 { 209, 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 "822.44017139" } }, count { heavy-atom 58, atom-chiral 21, atom-chiral-def 21, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }