PC-Compound ::= { id { id cid 6434889 }, 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 }, 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 } }, 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, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 51, 51, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62 }, aid2 { 16, 27, 18, 24, 18, 25, 19, 30, 15, 82, 20, 92, 30, 41, 46, 46, 48, 42, 52, 52, 56, 43, 61, 54, 62, 55, 131, 16, 17, 22, 20, 63, 26, 30, 64, 21, 32, 21, 23, 65, 28, 66, 67, 68, 27, 35, 24, 69, 70, 33, 71, 29, 31, 72, 28, 73, 74, 75, 36, 34, 38, 76, 37, 39, 77, 34, 78, 40, 79, 80, 81, 49, 83, 84, 85, 86, 51, 87, 88, 89, 90, 91, 93, 94, 95, 45, 97, 44, 45, 96, 43, 48, 98, 47, 99, 50, 57, 100, 58, 47, 101, 102, 103, 59, 104, 50, 105, 106, 107, 108, 109, 53, 110, 54, 111, 112, 55, 113, 56, 114, 60, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 132, 133, 134 }, 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, double, single, single, single, single, single, single, single, single, double, 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, double, 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 } }, stereo { tetrahedral { center 15, above 5, top 16, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 20, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 26, bottom 30, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 21, bottom 3, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 23, bottom 21, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 16, bottom 28, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 23, bottom 33, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 29, bottom 31, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 25, top 38, bottom 34, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 25, top 39, bottom 37, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 8, top 44, bottom 45, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 48, bottom 43, below 98, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 12, top 47, bottom 42, below 99, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 41, top 57, bottom 50, below 100, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 8, top 47, bottom 9, below 101, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 9, top 59, bottom 42, below 104, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 10, top 53, bottom 11, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 13, top 53, bottom 55, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 14, top 56, bottom 54, below 114, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 11, top 60, bottom 55, below 115, parity counterclockwise, type tetrahedral }, planar { left 22, ltop 15, lbottom 27, right 35, rtop 83, rbottom 49, parity opposite, type planar }, planar { left 40, ltop 33, lbottom 97, right 45, rtop 58, rbottom 41, parity opposite, type planar }, planar { left 49, ltop 35, lbottom 105, right 50, rtop 106, rbottom 44, parity opposite, 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 }, conformers { { x { { 47095, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 60682, 10, -4 }, { 48602, 10, -4 }, { 25381, 10, -4 }, { 70682, 10, -4 }, { 112644, 10, -4 }, { 121304, 10, -4 }, { 147285, 10, -4 }, { 155945, 10, -4 }, { 147285, 10, -4 }, { 181926, 10, -4 }, { 181926, 10, -4 }, { 52022, 10, -4 }, { 43083, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 34022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 43083, 10, -4 }, { 57031, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 95323, 10, -4 }, { 69343, 10, -4 }, { 95323, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 25381, 10, -4 }, { 95323, 10, -4 }, { 78003, 10, -4 }, { 103984, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 138625, 10, -4 }, { 138625, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 121304, 10, -4 }, { 129965, 10, -4 }, { 129965, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 103984, 10, -4 }, { 155945, 10, -4 }, { 164606, 10, -4 }, { 173266, 10, -4 }, { 173266, 10, -4 }, { 164606, 10, -4 }, { 95323, 10, -4 }, { 112644, 10, -4 }, { 129965, 10, -4 }, { 164606, 10, -4 }, { 147285, 10, -4 }, { 181926, 10, -4 }, { 36779, 10, -4 }, { 52022, 10, -4 }, { 61982, 10, -4 }, { 28647, 10, -4 }, { 63237, 10, -4 }, { 67222, 10, -4 }, { 81988, 10, -4 }, { 74018, 10, -4 }, { 94024, 10, -4 }, { 94024, 10, -4 }, { 43154, 10, -4 }, { 63047, 10, -4 }, { 56337, 10, -4 }, { 83372, 10, -4 }, { 100693, 10, -4 }, { 63973, 10, -4 }, { 97444, 10, -4 }, { 101429, 10, -4 }, { 63973, 10, -4 }, { 42776, 10, -4 }, { 72444, 10, -4 }, { 22261, 10, -4 }, { 20024, 10, -4 }, { 28502, 10, -4 }, { 89218, 10, -4 }, { 93203, 10, -4 }, { 71803, 10, -4 }, { 78003, 10, -4 }, { 84203, 10, -4 }, { 2, 10, 0 }, { 107084, 10, -4 }, { 109353, 10, -4 }, { 100884, 10, -4 }, { 103984, 10, -4 }, { 89954, 10, -4 }, { 138625, 10, -4 }, { 138625, 10, -4 }, { 100693, 10, -4 }, { 115935, 10, -4 }, { 13395, 10, -3 }, { 125979, 10, -4 }, { 124595, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 100884, 10, -4 }, { 109353, 10, -4 }, { 107084, 10, -4 }, { 150576, 10, -4 }, { 16062, 10, -3 }, { 168591, 10, -4 }, { 178635, 10, -4 }, { 178635, 10, -4 }, { 159236, 10, -4 }, { 101524, 10, -4 }, { 95323, 10, -4 }, { 89124, 10, -4 }, { 109544, 10, -4 }, { 118013, 10, -4 }, { 115744, 10, -4 }, { 123765, 10, -4 }, { 129965, 10, -4 }, { 136165, 10, -4 }, { 170806, 10, -4 }, { 164606, 10, -4 }, { 158406, 10, -4 }, { 153485, 10, -4 }, { 147285, 10, -4 }, { 141085, 10, -4 }, { 187295, 10, -4 }, { 175726, 10, -4 }, { 181926, 10, -4 }, { 188126, 10, -4 } }, y { { 46939, 10, -4 }, { -75, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { 41897, 10, -4 }, { 37742, 10, -4 }, { 175, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 37847, 10, -4 }, { 225, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 32708, 10, -4 }, { -75, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 17153, 10, -4 }, { 46743, 10, -4 }, { 22292, 10, -4 }, { -325, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 17258, 10, -4 }, { -425, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 75, 10, -2 }, { 43548, 10, -4 }, { 14, 10, -1 }, { -175, 10, -3 }, { 29618, 10, -4 }, { -6423, 10, -4 }, { -13326, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -175, 10, -3 }, { -2325, 10, -3 }, { 10954, 10, -4 }, { 48242, 10, -4 }, { 52904, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { -144, 10, -2 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { -306, 10, -2 }, { 44018, 10, -4 }, { 27131, 10, -4 }, { 22616, 10, -4 }, { 14138, 10, -4 }, { 11901, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { 34662, 10, -4 }, { -32869, 10, -4 }, { -244, 10, -2 }, { -22131, 10, -4 }, { 387, 10, -2 }, { 206, 10, -2 }, { 163, 10, -2 }, { 387, 10, -2 }, { 406, 10, -2 }, { 294, 10, -2 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 144, 10, -2 }, { 437, 10, -2 }, { 263, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { 256, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 256, 10, -2 }, { 294, 10, -2 }, { 406, 10, -2 }, { 475, 10, -2 }, { 537, 10, -2 }, { 475, 10, -2 }, { 12131, 10, -4 }, { 144, 10, -2 }, { 22869, 10, -4 }, { 75, 10, -2 }, { 13, 10, -2 }, { 75, 10, -2 }, { 475, 10, -2 }, { 537, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 537, 10, -2 }, { 475, 10, -2 }, { 344, 10, -2 }, { 75, 10, -2 }, { 13, 10, -2 }, { 75, 10, -2 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 15, 16, 17, 18, 19, 20, 24, 25, 29, 31, 41, 42, 43, 44, 46, 48, 52, 54, 55, 56 }, aid2 { 5, 63, 64, 3, 65, 6, 71, 72, 38, 39, 8, 10, 12, 57, 8, 59, 10, 13, 14, 60 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 173, 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 020000000040000000001A00000800000D54B08003020800000600880220D20800000000200000 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/C48H72O14/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/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27- 15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44 -,45+,47+,48+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "RRZXIRBKKLTSOM-XPNPUAGNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 38, 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 { 872492207, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C48H72O14" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 87307688, 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(C=CC2(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 "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C( /[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H] 6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](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 { 872492207, 10, -6 } } }, count { heavy-atom 62, atom-chiral 20, atom-chiral-def 20, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }