PC-Compound ::= { id { id cid 59899378 }, 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 }, element { 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, 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 4, value -1 }, { aid 10, value -1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 52, 52, 54, 54, 55, 55, 56, 56, 56, 57 }, aid2 { 31, 47, 32, 47, 50, 46, 46, 48, 52, 49, 109, 51, 110, 52, 56, 53, 53, 54, 115, 55, 116, 57, 117, 58, 58, 19, 20, 22, 33, 19, 21, 29, 35, 32, 59, 25, 28, 36, 23, 24, 60, 24, 61, 62, 31, 41, 42, 63, 64, 26, 37, 27, 38, 65, 30, 39, 44, 30, 66, 67, 34, 68, 69, 70, 71, 34, 72, 37, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 40, 85, 86, 43, 87, 88, 43, 45, 46, 90, 91, 94, 89, 92, 93, 95, 96, 97, 98, 99, 100, 101, 102, 48, 103, 49, 104, 51, 105, 51, 53, 106, 107, 54, 108, 55, 111, 57, 112, 57, 58, 113, 114 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 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 17, above 19, top 20, bottom 22, below 33, parity any, type tetrahedral }, tetrahedral { center 18, above 19, top 21, bottom 29, below 35, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 18, bottom 32, below 59, parity any, type tetrahedral }, tetrahedral { center 20, above 17, top 25, bottom 28, below 36, parity any, type tetrahedral }, tetrahedral { center 21, above 18, top 23, bottom 24, below 60, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 27, bottom 38, below 65, parity any, type tetrahedral }, tetrahedral { center 27, above 26, top 30, bottom 39, below 44, parity any, type tetrahedral }, tetrahedral { center 31, above 1, top 23, bottom 34, below 72, parity any, type tetrahedral }, tetrahedral { center 40, above 38, top 43, bottom 45, below 46, parity any, type tetrahedral }, tetrahedral { center 47, above 1, top 48, bottom 3, below 103, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 6, top 47, bottom 49, below 104, parity any, type tetrahedral }, tetrahedral { center 49, above 7, top 48, bottom 51, below 105, parity any, type tetrahedral }, tetrahedral { center 50, above 3, top 51, bottom 53, below 106, parity any, type tetrahedral }, tetrahedral { center 51, above 8, top 50, bottom 49, below 107, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 6, top 54, bottom 9, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 12, top 52, bottom 55, below 111, parity any, type tetrahedral }, tetrahedral { center 55, above 13, top 54, bottom 57, below 112, parity any, type tetrahedral }, tetrahedral { center 56, above 9, top 57, bottom 58, below 113, parity any, type tetrahedral }, tetrahedral { center 57, above 14, top 56, bottom 55, below 114, parity counterclockwise, 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 }, conformers { { x { { 80679, 10, -4 }, { 108629, 10, -4 }, { 72077, 10, -4 }, { 167509, 10, -4 }, { 15241, 10, -3 }, { 6332, 10, -3 }, { 46038, 10, -4 }, { 46116, 10, -4 }, { 46, 10, -1 }, { 72154, 10, -4 }, { 54834, 10, -4 }, { 63243, 10, -4 }, { 45884, 10, -4 }, { 28602, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 12595, 10, -3 }, { 108189, 10, -4 }, { 117289, 10, -4 }, { 13461, 10, -3 }, { 108109, 10, -4 }, { 12611, 10, -3 }, { 98755, 10, -4 }, { 11713, 10, -3 }, { 13461, 10, -3 }, { 143549, 10, -4 }, { 15261, 10, -3 }, { 143549, 10, -4 }, { 98921, 10, -4 }, { 15261, 10, -3 }, { 89359, 10, -4 }, { 117289, 10, -4 }, { 132378, 10, -4 }, { 89442, 10, -4 }, { 108267, 10, -4 }, { 138031, 10, -4 }, { 12595, 10, -3 }, { 143299, 10, -4 }, { 162048, 10, -4 }, { 15261, 10, -3 }, { 93788, 10, -4 }, { 103788, 10, -4 }, { 162048, 10, -4 }, { 161309, 10, -4 }, { 14751, 10, -3 }, { 15751, 10, -3 }, { 72038, 10, -4 }, { 63359, 10, -4 }, { 54718, 10, -4 }, { 63436, 10, -4 }, { 54756, 10, -4 }, { 54641, 10, -4 }, { 63474, 10, -4 }, { 54602, 10, -4 }, { 45923, 10, -4 }, { 3732, 10, -3 }, { 37282, 10, -4 }, { 2868, 10, -3 }, { 122659, 10, -4 }, { 108133, 10, -4 }, { 128291, 10, -4 }, { 132202, 10, -4 }, { 113157, 10, -4 }, { 12114, 10, -3 }, { 14887, 10, -3 }, { 139503, 10, -4 }, { 147486, 10, -4 }, { 103003, 10, -4 }, { 95022, 10, -4 }, { 154701, 10, -4 }, { 158719, 10, -4 }, { 84007, 10, -4 }, { 127628, 10, -4 }, { 136363, 10, -4 }, { 137127, 10, -4 }, { 87397, 10, -4 }, { 83326, 10, -4 }, { 114466, 10, -4 }, { 108314, 10, -4 }, { 102067, 10, -4 }, { 132205, 10, -4 }, { 140152, 10, -4 }, { 143857, 10, -4 }, { 12595, 10, -3 }, { 141074, 10, -4 }, { 137216, 10, -4 }, { 164138, 10, -4 }, { 168156, 10, -4 }, { 98431, 10, -4 }, { 88407, 10, -4 }, { 90709, 10, -4 }, { 106909, 10, -4 }, { 109146, 10, -4 }, { 9917, 10, -3 }, { 168156, 10, -4 }, { 164138, 10, -4 }, { 15825, 10, -3 }, { 166702, 10, -4 }, { 164367, 10, -4 }, { 152843, 10, -4 }, { 144348, 10, -4 }, { 142177, 10, -4 }, { 72014, 10, -4 }, { 57978, 10, -4 }, { 54694, 10, -4 }, { 68817, 10, -4 }, { 49375, 10, -4 }, { 54665, 10, -4 }, { 40681, 10, -4 }, { 40734, 10, -4 }, { 54578, 10, -4 }, { 40542, 10, -4 }, { 37344, 10, -4 }, { 37258, 10, -4 }, { 63219, 10, -4 }, { 40503, 10, -4 }, { 28578, 10, -4 } }, y { { -1333, 10, -3 }, { 22193, 10, -4 }, { 1703, 10, -4 }, { 47789, 10, -4 }, { 56276, 10, -4 }, { -23263, 10, -4 }, { -13196, 10, -4 }, { 6803, 10, -4 }, { -23196, 10, -4 }, { 21703, 10, -4 }, { 2177, 10, -3 }, { -43263, 10, -4 }, { -53196, 10, -4 }, { -4313, 10, -3 }, { -28096, 10, -4 }, { -1313, 10, -3 }, { 2193, 10, -4 }, { 2125, 10, -4 }, { 7193, 10, -4 }, { 7193, 10, -4 }, { -8291, 10, -4 }, { -8222, 10, -4 }, { -13788, 10, -4 }, { -13499, 10, -4 }, { 17193, 10, -4 }, { 2254, 10, -3 }, { 17401, 10, -4 }, { 1847, 10, -4 }, { 7766, 10, -4 }, { 6985, 10, -4 }, { -8363, 10, -4 }, { 17193, 10, -4 }, { -5467, 10, -4 }, { 2486, 10, -4 }, { 12124, 10, -4 }, { -2203, 10, -4 }, { 22193, 10, -4 }, { 33387, 10, -4 }, { 22754, 10, -4 }, { 38956, 10, -4 }, { -22468, 10, -4 }, { -22429, 10, -4 }, { 33604, 10, -4 }, { 12468, 10, -4 }, { 47558, 10, -4 }, { 47674, 10, -4 }, { -8297, 10, -4 }, { -13263, 10, -4 }, { -823, 10, -3 }, { 6737, 10, -4 }, { 177, 10, -3 }, { -2823, 10, -3 }, { 16736, 10, -4 }, { -3823, 10, -3 }, { -43196, 10, -4 }, { -28163, 10, -4 }, { -38163, 10, -4 }, { -2313, 10, -3 }, { 10293, 10, -4 }, { -14491, 10, -4 }, { -14026, 10, -4 }, { -7067, 10, -4 }, { -18259, 10, -4 }, { -18228, 10, -4 }, { 25722, 10, -4 }, { -2851, 10, -4 }, { -2944, 10, -4 }, { 12432, 10, -4 }, { 12586, 10, -4 }, { 1148, 10, -4 }, { 8046, 10, -4 }, { -5232, 10, -4 }, { -9452, 10, -4 }, { -10217, 10, -4 }, { -1482, 10, -4 }, { 8339, 10, -4 }, { 1472, 10, -4 }, { 12077, 10, -4 }, { 18324, 10, -4 }, { 12172, 10, -4 }, { -4324, 10, -4 }, { -8029, 10, -4 }, { -82, 10, -4 }, { 28393, 10, -4 }, { 39174, 10, -4 }, { 32185, 10, -4 }, { 16917, 10, -4 }, { 23815, 10, -4 }, { -2555, 10, -3 }, { -19389, 10, -4 }, { -27849, 10, -4 }, { -27787, 10, -4 }, { -19309, 10, -4 }, { -25547, 10, -4 }, { 32543, 10, -4 }, { 39441, 10, -4 }, { 7075, 10, -4 }, { 941, 10, -3 }, { 17861, 10, -4 }, { 5072, 10, -3 }, { 52891, 10, -4 }, { 44396, 10, -4 }, { -14497, 10, -4 }, { -16342, 10, -4 }, { -1443, 10, -3 }, { 9816, 10, -4 }, { -1309, 10, -4 }, { -2203, 10, -3 }, { -10076, 10, -4 }, { 3724, 10, -4 }, { -4443, 10, -3 }, { -46276, 10, -4 }, { -21963, 10, -4 }, { -44363, 10, -4 }, { -49463, 10, -4 }, { -56276, 10, -4 }, { -4933, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wedge-up, wavy, wavy, wavy, wedge-up, wedge-up, wavy, wavy, wavy, wedge-up }, aid1 { 17, 18, 19, 20, 21, 26, 27, 31, 40, 47, 48, 49, 50, 51, 52, 54, 55, 56, 57 }, aid2 { 33, 35, 32, 36, 23, 38, 44, 1, 45, 1, 6, 7, 53, 8, 6, 12, 13, 58, 14 } } } } } }, charge -3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 171, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07C3E000000000000000000000000000000000000003468C1 820000000000C00000001A00000800000F14B080030208000006008802A0D20802000000200000 00080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C00006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3R,6R)-6-[(2R,5R)-6-carboxylato-2-[(11-carboxylato-4,4,6a,6 b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-p icen-3-yl)oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahy dropyran-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3R,6R)-6-[[(2R,5R)-6-carboxylato-2-[(11-carboxylato-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]-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3R,6R)-6-[(2R,5R)-6-carboxylato-2-[(11-carboxylato-4,4,6a,6 b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-p icen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3R,6R)-6-[(2R,5R)-6-carboxylato-2-[(11-carboxylato-4,4,6a,6 b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodeca hydro-1H-picen-3-yl)oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)ox ane-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3R,6R)-6-[(2R,5R)-6-carboxylato-2-[(11-carboxylato-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]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrah ydropyran-2-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C42H62O16/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(4 7)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)/p-3/t19?,21?,22?,2 3?,24-,25-,26?,27?,28?,29?,30?,31?,34+,35-,38?,39?,40?,41?,42?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "LPLVUJXQOOQHMX-YVMPGLGSSA-K" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 819380311, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C42H59O16-3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 81990826, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O 5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1(C2CCC3(C(C2(CCC1O[C@H]4C(C([C@H](C(O4)C(=O)[O-])O)O)O[C@ H]5C(C([C@H](C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C )C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 276, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 819380311, 10, -6 } } }, count { heavy-atom 58, atom-chiral 19, atom-chiral-def 4, atom-chiral-undef 15, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }