PC-Compound ::= { id { id cid 4330618 }, 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 }, element { 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, 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, 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, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 58, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62 }, aid2 { 15, 16, 15, 22, 21, 34, 27, 37, 25, 96, 31, 102, 34, 42, 46, 46, 51, 47, 54, 48, 61, 54, 59, 56, 62, 57, 133, 18, 19, 17, 24, 63, 20, 28, 64, 20, 65, 66, 21, 67, 68, 69, 70, 23, 71, 23, 29, 72, 73, 74, 30, 33, 75, 26, 27, 32, 34, 35, 76, 31, 77, 78, 79, 80, 38, 81, 82, 39, 83, 84, 36, 85, 37, 40, 86, 87, 88, 36, 89, 43, 90, 91, 41, 92, 93, 94, 95, 45, 97, 42, 52, 44, 98, 99, 100, 101, 50, 53, 103, 50, 104, 49, 105, 48, 51, 106, 49, 107, 108, 109, 110, 58, 111, 112, 113, 114, 115, 116, 117, 55, 118, 56, 119, 120, 57, 121, 59, 122, 123, 124, 125, 60, 126, 127, 128, 129, 130, 131, 132, 134, 135, 136 }, order { 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, double, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 15, above 1, top 2, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 17, bottom 24, below 63, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 20, bottom 28, below 64, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 23, below 71, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 23, bottom 29, below 72, parity any, type tetrahedral }, tetrahedral { center 24, above 16, top 30, bottom 33, below 75, parity any, type tetrahedral }, tetrahedral { center 25, above 5, top 26, bottom 27, below 32, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 34, bottom 35, below 76, parity any, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 31, below 77, parity any, type tetrahedral }, tetrahedral { center 31, above 6, top 27, bottom 36, below 85, parity any, type tetrahedral }, tetrahedral { center 42, above 8, top 41, bottom 44, below 98, parity any, type tetrahedral }, tetrahedral { center 44, above 42, top 50, bottom 53, below 103, parity any, type tetrahedral }, tetrahedral { center 46, above 8, top 9, bottom 49, below 105, parity any, type tetrahedral }, tetrahedral { center 47, above 10, top 48, bottom 51, below 106, parity any, type tetrahedral }, tetrahedral { center 48, above 11, top 47, bottom 49, below 107, parity any, type tetrahedral }, tetrahedral { center 51, above 9, top 47, bottom 58, below 111, parity any, type tetrahedral }, tetrahedral { center 54, above 10, top 12, bottom 55, below 118, parity any, type tetrahedral }, tetrahedral { center 56, above 13, top 55, bottom 57, below 121, parity any, type tetrahedral }, tetrahedral { center 57, above 14, top 56, bottom 59, below 122, parity any, type tetrahedral }, tetrahedral { center 59, above 12, top 57, bottom 60, below 126, parity any, type tetrahedral }, planar { left 32, ltop 25, lbottom 37, right 40, rtop 45, rbottom 97, parity any, type planar }, planar { left 38, ltop 29, lbottom 92, right 41, rtop 42, rbottom 52, parity any, type planar }, planar { left 45, ltop 40, lbottom 104, right 50, rtop 44, rbottom 110, parity any, type planar } }, 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 }, conformers { { x { { 91426, 10, -4 }, { 91426, 10, -4 }, { 65445, 10, -4 }, { 47095, 10, -4 }, { 48602, 10, -4 }, { 25381, 10, -4 }, { 68296, 10, -4 }, { 98456, 10, -4 }, { 113819, 10, -4 }, { 138417, 10, -4 }, { 127671, 10, -4 }, { 139173, 10, -4 }, { 169144, 10, -4 }, { 159909, 10, -4 }, { 82766, 10, -4 }, { 91426, 10, -4 }, { 82766, 10, -4 }, { 74105, 10, -4 }, { 74105, 10, -4 }, { 74105, 10, -4 }, { 74105, 10, -4 }, { 91426, 10, -4 }, { 82766, 10, -4 }, { 100086, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 43083, 10, -4 }, { 82766, 10, -4 }, { 100086, 10, -4 }, { 100086, 10, -4 }, { 34022, 10, -4 }, { 60682, 10, -4 }, { 108746, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 57031, 10, -4 }, { 105086, 10, -4 }, { 91426, 10, -4 }, { 69343, 10, -4 }, { 102498, 10, -4 }, { 93838, 10, -4 }, { 25381, 10, -4 }, { 9125, 10, -3 }, { 79002, 10, -4 }, { 108446, 10, -4 }, { 128427, 10, -4 }, { 123054, 10, -4 }, { 113063, 10, -4 }, { 8159, 10, -3 }, { 123809, 10, -4 }, { 106325, 10, -4 }, { 98321, 10, -4 }, { 14379, 10, -3 }, { 153781, 10, -4 }, { 159154, 10, -4 }, { 154536, 10, -4 }, { 129182, 10, -4 }, { 144546, 10, -4 }, { 139928, 10, -4 }, { 122299, 10, -4 }, { 174517, 10, -4 }, { 98787, 10, -4 }, { 90127, 10, -4 }, { 71985, 10, -4 }, { 68, 10, -1 }, { 68, 10, -1 }, { 71985, 10, -4 }, { 68, 10, -1 }, { 71985, 10, -4 }, { 69855, 10, -4 }, { 95676, 10, -4 }, { 86751, 10, -4 }, { 7878, 10, -3 }, { 107447, 10, -4 }, { 52088, 10, -4 }, { 36779, 10, -4 }, { 76566, 10, -4 }, { 82766, 10, -4 }, { 88966, 10, -4 }, { 96986, 10, -4 }, { 105455, 10, -4 }, { 102207, 10, -4 }, { 106192, 10, -4 }, { 34071, 10, -4 }, { 111846, 10, -4 }, { 114116, 10, -4 }, { 105646, 10, -4 }, { 43154, 10, -4 }, { 63047, 10, -4 }, { 56337, 10, -4 }, { 111233, 10, -4 }, { 88326, 10, -4 }, { 86056, 10, -4 }, { 94526, 10, -4 }, { 42776, 10, -4 }, { 68534, 10, -4 }, { 85916, 10, -4 }, { 22261, 10, -4 }, { 20024, 10, -4 }, { 28502, 10, -4 }, { 2, 10, 0 }, { 9946, 10, -3 }, { 83386, 10, -4 }, { 104521, 10, -4 }, { 132994, 10, -4 }, { 131546, 10, -4 }, { 10715, 10, -3 }, { 113873, 10, -4 }, { 7849, 10, -3 }, { 119884, 10, -4 }, { 112053, 10, -4 }, { 108697, 10, -4 }, { 100597, 10, -4 }, { 102705, 10, -4 }, { 102705, 10, -4 }, { 93936, 10, -4 }, { 147715, 10, -4 }, { 152439, 10, -4 }, { 159509, 10, -4 }, { 163078, 10, -4 }, { 163028, 10, -4 }, { 134411, 10, -4 }, { 132513, 10, -4 }, { 123953, 10, -4 }, { 136054, 10, -4 }, { 145428, 10, -4 }, { 137065, 10, -4 }, { 134429, 10, -4 }, { 11707, 10, -3 }, { 118968, 10, -4 }, { 127528, 10, -4 }, { 157046, 10, -4 }, { 179746, 10, -4 }, { 177848, 10, -4 }, { 169288, 10, -4 } }, y { { -1847, 10, -3 }, { -847, 10, -3 }, { -347, 10, -3 }, { 34288, 10, -4 }, { 29247, 10, -4 }, { 25091, 10, -4 }, { 11334, 10, -4 }, { 1098, 10, -3 }, { 18977, 10, -4 }, { 9236, 10, -4 }, { -7633, 10, -4 }, { 26539, 10, -4 }, { 2523, 10, -3 }, { 4297, 10, -3 }, { -1347, 10, -3 }, { -2847, 10, -3 }, { -3347, 10, -3 }, { -1847, 10, -3 }, { -847, 10, -3 }, { -2847, 10, -3 }, { 153, 10, -3 }, { 153, 10, -3 }, { 653, 10, -3 }, { -3347, 10, -3 }, { 1985, 10, -3 }, { 985, 10, -3 }, { 25196, 10, -4 }, { -4347, 10, -3 }, { -347, 10, -3 }, { -4347, 10, -3 }, { 20058, 10, -4 }, { 2485, 10, -3 }, { -2847, 10, -3 }, { 485, 10, -3 }, { 4503, 10, -4 }, { 9641, 10, -4 }, { 34093, 10, -4 }, { 519, 10, -3 }, { -4847, 10, -3 }, { 1985, 10, -3 }, { 1485, 10, -3 }, { 1985, 10, -3 }, { 4608, 10, -4 }, { 29509, 10, -4 }, { 22438, 10, -4 }, { 10544, 10, -4 }, { 9672, 10, -4 }, { 1237, 10, -4 }, { 1673, 10, -4 }, { 32097, 10, -4 }, { 18541, 10, -4 }, { 24088, 10, -4 }, { 3658, 10, -3 }, { 17669, 10, -4 }, { 17232, 10, -4 }, { 25666, 10, -4 }, { 34536, 10, -4 }, { 26975, 10, -4 }, { 34973, 10, -4 }, { 43843, 10, -4 }, { -16066, 10, -4 }, { 33664, 10, -4 }, { -2422, 10, -3 }, { -3772, 10, -3 }, { -12644, 10, -4 }, { -19546, 10, -4 }, { -7393, 10, -4 }, { -14296, 10, -4 }, { -27393, 10, -4 }, { -34296, 10, -4 }, { 8891, 10, -4 }, { 8891, 10, -4 }, { 1128, 10, -3 }, { 1128, 10, -3 }, { -3772, 10, -3 }, { 135, 10, -3 }, { 30898, 10, -4 }, { -4347, 10, -3 }, { -4967, 10, -3 }, { -4347, 10, -3 }, { -8839, 10, -4 }, { -657, 10, -3 }, { -49296, 10, -4 }, { -42393, 10, -4 }, { 28558, 10, -4 }, { -33839, 10, -4 }, { -2537, 10, -3 }, { -231, 10, -2 }, { -1697, 10, -4 }, { 35592, 10, -4 }, { 40254, 10, -4 }, { 4381, 10, -4 }, { -43101, 10, -4 }, { -5157, 10, -3 }, { -53839, 10, -4 }, { 31367, 10, -4 }, { 13703, 10, -4 }, { 16769, 10, -4 }, { 9966, 10, -4 }, { 1487, 10, -4 }, { -749, 10, -4 }, { 22012, 10, -4 }, { 27309, 10, -4 }, { 18054, 10, -4 }, { 18083, 10, -4 }, { 16841, 10, -4 }, { 867, 10, -4 }, { -191, 10, -4 }, { -4474, 10, -4 }, { 37466, 10, -4 }, { 26081, 10, -4 }, { 21716, 10, -4 }, { 29816, 10, -4 }, { 26461, 10, -4 }, { 32196, 10, -4 }, { 40964, 10, -4 }, { 40964, 10, -4 }, { 10129, 10, -4 }, { 11179, 10, -4 }, { 1486, 10, -3 }, { 18127, 10, -4 }, { 34166, 10, -4 }, { 23644, 10, -4 }, { 32204, 10, -4 }, { 30306, 10, -4 }, { 35344, 10, -4 }, { 46706, 10, -4 }, { 49342, 10, -4 }, { 4098, 10, -3 }, { -12735, 10, -4 }, { -21296, 10, -4 }, { -19397, 10, -4 }, { 4847, 10, -3 }, { 30333, 10, -4 }, { 38893, 10, -4 }, { 36995, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, crossed, crossed, wavy, wavy, crossed, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 15, 16, 17, 21, 22, 24, 25, 26, 27, 31, 32, 38, 42, 44, 45, 46, 47, 48, 51, 54, 56, 57, 59 }, aid2 { 18, 63, 64, 71, 72, 75, 5, 76, 77, 85, 40, 41, 98, 103, 50, 105, 106, 107, 111, 118, 121, 122, 126 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 168, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C3C00000000000000000000000000000120000000244891 220000000040000000001A00000800000D54B08003020800000600880220D20800000000200000 08080100000819141600210022500005E0000FB003CAECECCE8000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-2 0-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-3 4)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-3 8/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AZSNMRSAGSSBNP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 874507857, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C48H74O14" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 87509276, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O) C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O) C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 17, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 874507857, 10, -6 } } }, count { heavy-atom 62, atom-chiral 20, atom-chiral-def 0, atom-chiral-undef 20, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } }