PC-Compound ::= { id { id cid 3879 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 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, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 40, 41, 41, 42, 42, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 68, 68, 69, 69, 69 }, aid2 { 21, 98, 27, 99, 39, 44, 41, 43, 44, 47, 43, 46, 112, 48, 50, 50, 53, 54, 56, 52, 122, 56, 60, 59, 62, 58, 67, 62, 66, 63, 139, 64, 140, 65, 141, 68, 145, 67, 22, 24, 30, 23, 31, 70, 25, 28, 71, 27, 29, 35, 26, 34, 37, 32, 36, 72, 28, 73, 74, 75, 33, 40, 76, 33, 77, 78, 32, 79, 80, 81, 82, 83, 84, 38, 85, 86, 87, 88, 89, 39, 90, 91, 92, 93, 94, 39, 95, 96, 97, 41, 42, 100, 101, 43, 102, 45, 103, 46, 104, 105, 48, 106, 48, 49, 107, 108, 109, 110, 111, 51, 113, 52, 114, 115, 54, 116, 54, 55, 117, 118, 119, 120, 121, 57, 123, 58, 124, 125, 59, 126, 60, 127, 61, 128, 129, 130, 131, 63, 132, 64, 133, 65, 134, 66, 135, 68, 136, 69, 137, 138, 142, 143, 144 }, order { 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, 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, 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 } }, stereo { tetrahedral { center 21, above 1, top 22, bottom 24, below 30, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 23, bottom 31, below 70, parity any, type tetrahedral }, tetrahedral { center 23, above 22, top 25, bottom 28, below 71, parity any, type tetrahedral }, tetrahedral { center 24, above 21, top 27, bottom 29, below 35, parity any, type tetrahedral }, tetrahedral { center 25, above 23, top 26, bottom 34, below 37, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 32, bottom 36, below 72, parity any, type tetrahedral }, tetrahedral { center 27, above 2, top 24, bottom 28, below 73, parity any, type tetrahedral }, tetrahedral { center 29, above 24, top 33, bottom 40, below 76, parity any, type tetrahedral }, tetrahedral { center 39, above 3, top 36, bottom 38, below 97, parity any, type tetrahedral }, tetrahedral { center 44, above 3, top 5, bottom 45, below 103, parity any, type tetrahedral }, tetrahedral { center 46, above 7, top 45, bottom 48, below 106, parity any, type tetrahedral }, tetrahedral { center 47, above 5, top 48, bottom 49, below 107, parity any, type tetrahedral }, tetrahedral { center 48, above 8, top 46, bottom 47, below 108, parity any, type tetrahedral }, tetrahedral { center 50, above 8, top 9, bottom 51, below 113, parity any, type tetrahedral }, tetrahedral { center 52, above 11, top 51, bottom 54, below 116, parity any, type tetrahedral }, tetrahedral { center 53, above 9, top 54, bottom 55, below 117, parity any, type tetrahedral }, tetrahedral { center 54, above 10, top 52, bottom 53, below 118, parity any, type tetrahedral }, tetrahedral { center 56, above 10, top 12, bottom 57, below 123, parity any, type tetrahedral }, tetrahedral { center 58, above 14, top 57, bottom 59, below 126, parity any, type tetrahedral }, tetrahedral { center 59, above 13, top 58, bottom 60, below 127, parity any, type tetrahedral }, tetrahedral { center 60, above 12, top 59, bottom 61, below 128, parity any, type tetrahedral }, tetrahedral { center 62, above 13, top 15, bottom 63, below 132, parity any, type tetrahedral }, tetrahedral { center 63, above 16, top 62, bottom 64, below 133, parity any, type tetrahedral }, tetrahedral { center 64, above 17, top 63, bottom 65, below 134, parity any, type tetrahedral }, tetrahedral { center 65, above 18, top 64, bottom 66, below 135, parity any, type tetrahedral }, tetrahedral { center 66, above 15, top 65, bottom 68, below 136, 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, 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 }, conformers { { x { { 200415, 10, -4 }, { 191755, 10, -4 }, { 146484, 10, -4 }, { 213012, 10, -4 }, { 137882, 10, -4 }, { 230618, 10, -4 }, { 111844, 10, -4 }, { 111921, 10, -4 }, { 103203, 10, -4 }, { 77203, 10, -4 }, { 7728, 10, -3 }, { 686, 10, -2 }, { 42639, 10, -4 }, { 42562, 10, -4 }, { 51357, 10, -4 }, { 25357, 10, -4 }, { 25434, 10, -4 }, { 42793, 10, -4 }, { 68716, 10, -4 }, { 33844, 10, -4 }, { 200415, 10, -4 }, { 191755, 10, -4 }, { 183095, 10, -4 }, { 200415, 10, -4 }, { 173995, 10, -4 }, { 173914, 10, -4 }, { 191755, 10, -4 }, { 183095, 10, -4 }, { 209877, 10, -4 }, { 209877, 10, -4 }, { 191916, 10, -4 }, { 182935, 10, -4 }, { 215714, 10, -4 }, { 164726, 10, -4 }, { 200415, 10, -4 }, { 16456, 10, -3 }, { 174072, 10, -4 }, { 155247, 10, -4 }, { 155164, 10, -4 }, { 212984, 10, -4 }, { 20712, 10, -3 }, { 2225, 10, -2 }, { 222517, 10, -4 }, { 137843, 10, -4 }, { 129164, 10, -4 }, { 120523, 10, -4 }, { 129241, 10, -4 }, { 120562, 10, -4 }, { 12928, 10, -3 }, { 103241, 10, -4 }, { 946, 10, -2 }, { 85921, 10, -4 }, { 94523, 10, -4 }, { 85882, 10, -4 }, { 94485, 10, -4 }, { 68562, 10, -4 }, { 59882, 10, -4 }, { 51242, 10, -4 }, { 5128, 10, -3 }, { 5996, 10, -3 }, { 59998, 10, -4 }, { 42678, 10, -4 }, { 34037, 10, -4 }, { 34075, 10, -4 }, { 42755, 10, -4 }, { 51396, 10, -4 }, { 42524, 10, -4 }, { 60075, 10, -4 }, { 51165, 10, -4 }, { 197148, 10, -4 }, { 188464, 10, -4 }, { 173938, 10, -4 }, { 186386, 10, -4 }, { 180974, 10, -4 }, { 176989, 10, -4 }, { 216002, 10, -4 }, { 207367, 10, -4 }, { 215251, 10, -4 }, { 194096, 10, -4 }, { 198007, 10, -4 }, { 178962, 10, -4 }, { 186945, 10, -4 }, { 220322, 10, -4 }, { 220322, 10, -4 }, { 168808, 10, -4 }, { 160827, 10, -4 }, { 206615, 10, -4 }, { 200415, 10, -4 }, { 194215, 10, -4 }, { 160587, 10, -4 }, { 16857, 10, -3 }, { 180272, 10, -4 }, { 17412, 10, -3 }, { 167872, 10, -4 }, { 153202, 10, -4 }, { 149131, 10, -4 }, { 149813, 10, -4 }, { 205785, 10, -4 }, { 186386, 10, -4 }, { 20252, 10, -3 }, { 202506, 10, -4 }, { 22751, 10, -3 }, { 13782, 10, -3 }, { 12516, 10, -3 }, { 133131, 10, -4 }, { 115166, 10, -4 }, { 134622, 10, -4 }, { 120586, 10, -4 }, { 13548, 10, -3 }, { 129304, 10, -4 }, { 12308, 10, -3 }, { 11182, 10, -3 }, { 103265, 10, -4 }, { 98604, 10, -4 }, { 90633, 10, -4 }, { 85945, 10, -4 }, { 99881, 10, -4 }, { 80525, 10, -4 }, { 88285, 10, -4 }, { 94461, 10, -4 }, { 100685, 10, -4 }, { 77304, 10, -4 }, { 68538, 10, -4 }, { 55879, 10, -4 }, { 63849, 10, -4 }, { 51218, 10, -4 }, { 51304, 10, -4 }, { 65341, 10, -4 }, { 66198, 10, -4 }, { 60022, 10, -4 }, { 53798, 10, -4 }, { 37296, 10, -4 }, { 34013, 10, -4 }, { 28694, 10, -4 }, { 37398, 10, -4 }, { 56753, 10, -4 }, { 64079, 10, -4 }, { 56108, 10, -4 }, { 2, 10, 0 }, { 25458, 10, -4 }, { 48175, 10, -4 }, { 48044, 10, -4 }, { 56522, 10, -4 }, { 54285, 10, -4 }, { 74097, 10, -4 } }, y { { -139, 10, -2 }, { 211, 10, -2 }, { -24423, 10, -4 }, { 34833, 10, -4 }, { -939, 10, -3 }, { 3759, 10, -3 }, { -2429, 10, -3 }, { -429, 10, -3 }, { -19256, 10, -4 }, { -24156, 10, -4 }, { -4156, 10, -4 }, { -9123, 10, -4 }, { -4023, 10, -4 }, { -24023, 10, -4 }, { 10944, 10, -4 }, { 6044, 10, -4 }, { 26044, 10, -4 }, { 35977, 10, -4 }, { 20877, 10, -4 }, { -38989, 10, -4 }, { -39, 10, -2 }, { -89, 10, -2 }, { -39, 10, -2 }, { 61, 10, -2 }, { -8968, 10, -4 }, { -19384, 10, -4 }, { 111, 10, -2 }, { 61, 10, -2 }, { 9147, 10, -4 }, { -6947, 10, -4 }, { -19315, 10, -4 }, { -24593, 10, -4 }, { 11, 10, -2 }, { -3328, 10, -4 }, { 161, 10, -2 }, { -24882, 10, -4 }, { 1031, 10, -4 }, { -8607, 10, -4 }, { -19457, 10, -4 }, { 18652, 10, -4 }, { 26753, 10, -4 }, { 21726, 10, -4 }, { 31726, 10, -4 }, { -1939, 10, -3 }, { -24357, 10, -4 }, { -19323, 10, -4 }, { -4357, 10, -4 }, { -9323, 10, -4 }, { 5643, 10, -4 }, { -9257, 10, -4 }, { -4223, 10, -4 }, { -919, 10, -3 }, { -24223, 10, -4 }, { -1919, 10, -3 }, { -34223, 10, -4 }, { -19123, 10, -4 }, { -2409, 10, -3 }, { -19056, 10, -4 }, { -9056, 10, -4 }, { -409, 10, -3 }, { 591, 10, -3 }, { 5977, 10, -4 }, { 1101, 10, -3 }, { 2101, 10, -3 }, { 25977, 10, -4 }, { 20944, 10, -4 }, { -34023, 10, -4 }, { 2591, 10, -3 }, { -39056, 10, -4 }, { -11959, 10, -4 }, { -8, 10, -2 }, { -25584, 10, -4 }, { 142, 10, -2 }, { 11926, 10, -4 }, { 5023, 10, -4 }, { 10109, 10, -4 }, { -12616, 10, -4 }, { -1004, 10, -3 }, { -25119, 10, -4 }, { -1816, 10, -3 }, { -29352, 10, -4 }, { -29322, 10, -4 }, { -3047, 10, -4 }, { 5247, 10, -4 }, { 1339, 10, -4 }, { 1493, 10, -4 }, { 161, 10, -2 }, { 223, 10, -2 }, { 161, 10, -2 }, { -29641, 10, -4 }, { -29611, 10, -4 }, { 983, 10, -4 }, { 7231, 10, -4 }, { 1079, 10, -4 }, { -2754, 10, -4 }, { -9621, 10, -4 }, { -16326, 10, -4 }, { -17, 10, -1 }, { 242, 10, -2 }, { 30909, 10, -4 }, { 22612, 10, -4 }, { 18073, 10, -4 }, { -2559, 10, -3 }, { -29091, 10, -4 }, { -29121, 10, -4 }, { -16203, 10, -4 }, { -1277, 10, -4 }, { -3123, 10, -4 }, { 5619, 10, -4 }, { 11843, 10, -4 }, { 5667, 10, -4 }, { -3049, 10, -3 }, { -3057, 10, -4 }, { 511, 10, -4 }, { 542, 10, -4 }, { -299, 10, -3 }, { -27344, 10, -4 }, { -16069, 10, -4 }, { -34199, 10, -4 }, { -40423, 10, -4 }, { -34247, 10, -4 }, { 2044, 10, -4 }, { -25323, 10, -4 }, { -28824, 10, -4 }, { -28854, 10, -4 }, { -25256, 10, -4 }, { -2856, 10, -4 }, { -101, 10, -3 }, { 5886, 10, -4 }, { 1211, 10, -3 }, { 5934, 10, -4 }, { 2898, 10, -4 }, { 481, 10, -3 }, { 17931, 10, -4 }, { 29098, 10, -4 }, { 17823, 10, -4 }, { 30644, 10, -4 }, { 30675, 10, -4 }, { 9164, 10, -4 }, { 32244, 10, -4 }, { 39056, 10, -4 }, { -44413, 10, -4 }, { -42177, 10, -4 }, { -33699, 10, -4 }, { 23956, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 21, 22, 23, 24, 25, 26, 27, 29, 39, 44, 46, 47, 48, 50, 52, 53, 54, 56, 58, 59, 60, 62, 63, 64, 65, 66 }, aid2 { 1, 31, 28, 35, 37, 32, 2, 40, 3, 3, 7, 49, 8, 8, 11, 55, 10, 10, 14, 13, 61, 13, 16, 17, 18, 68 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 187, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 20 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3E000000000000000000000000000001820000003468D1 220000000060C00000001A00000800000F54B08003020800000600880220D20800000000200000 0008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C00006100030 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan -3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren -3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetr ahydropyran-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrop yran-2-yl]oxy-tetrahydropyran-4-yl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "acetic acid [6-[[6-[[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4, 5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hy droxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-2-methyl-3-[[3,4 ,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-oxanyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan -3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren -3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-m ethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[6-[6-[6-[[10,13-dimethyl-12,14-bis(oxidanyl)-17-(5-oxidanyl idene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta [a]phenanthren-3-yl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-4-oxidanyl -oxan-3-yl]oxy-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl -oxan-4-yl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "acetic acid [6-[6-[6-[[12,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5 ,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hyd roxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl ]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahyd ropyran-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68- 39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52 )16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(2 9,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H 2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JAYAGJDXJIDEKI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 2, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 984492995, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C49H76O20" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 98511574, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O) C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O) C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 288, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 984492995, 10, -6 } } }, count { heavy-atom 69, atom-chiral 26, atom-chiral-def 0, atom-chiral-undef 26, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }