PC-Compound ::= { id { id cid 441843 }, 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 }, element { 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, 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, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 39 }, aid2 { 11, 67, 16, 68, 17, 69, 29, 33, 31, 34, 33, 37, 34, 35, 78, 36, 82, 38, 83, 12, 14, 21, 13, 20, 40, 15, 18, 41, 17, 19, 26, 16, 24, 27, 22, 25, 18, 42, 43, 44, 23, 30, 45, 22, 46, 47, 23, 48, 49, 50, 51, 52, 53, 28, 54, 55, 29, 56, 57, 58, 59, 60, 61, 62, 63, 29, 64, 65, 66, 31, 32, 70, 71, 34, 72, 35, 73, 36, 74, 38, 75, 38, 39, 76, 77, 79, 80, 81 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 15, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 19, bottom 17, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 24, bottom 16, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 22, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 14, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 14, top 30, bottom 23, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 28, bottom 25, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 4, top 35, bottom 6, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 8, top 33, bottom 36, below 74, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 9, top 35, bottom 38, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 6, top 39, bottom 38, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 10, top 37, bottom 36, below 77, 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 }, conformers { { x { { 113876, 10, -4 }, { 87298, 10, -4 }, { 105216, 10, -4 }, { 59945, 10, -4 }, { 126473, 10, -4 }, { 42625, 10, -4 }, { 144078, 10, -4 }, { 60022, 10, -4 }, { 4274, 10, -3 }, { 25381, 10, -4 }, { 113876, 10, -4 }, { 105216, 10, -4 }, { 96555, 10, -4 }, { 113876, 10, -4 }, { 87455, 10, -4 }, { 87375, 10, -4 }, { 105216, 10, -4 }, { 96555, 10, -4 }, { 123338, 10, -4 }, { 105376, 10, -4 }, { 123338, 10, -4 }, { 96396, 10, -4 }, { 129174, 10, -4 }, { 78187, 10, -4 }, { 78021, 10, -4 }, { 113876, 10, -4 }, { 87532, 10, -4 }, { 68708, 10, -4 }, { 68624, 10, -4 }, { 126445, 10, -4 }, { 120581, 10, -4 }, { 13596, 10, -3 }, { 51304, 10, -4 }, { 135978, 10, -4 }, { 51343, 10, -4 }, { 42702, 10, -4 }, { 33984, 10, -4 }, { 34022, 10, -4 }, { 25304, 10, -4 }, { 112609, 10, -4 }, { 103916, 10, -4 }, { 99846, 10, -4 }, { 94435, 10, -4 }, { 9045, 10, -3 }, { 129463, 10, -4 }, { 107556, 10, -4 }, { 111468, 10, -4 }, { 120828, 10, -4 }, { 128712, 10, -4 }, { 92423, 10, -4 }, { 100405, 10, -4 }, { 133783, 10, -4 }, { 133783, 10, -4 }, { 82269, 10, -4 }, { 74288, 10, -4 }, { 74048, 10, -4 }, { 8203, 10, -3 }, { 120076, 10, -4 }, { 113876, 10, -4 }, { 107676, 10, -4 }, { 93732, 10, -4 }, { 8758, 10, -3 }, { 81332, 10, -4 }, { 66662, 10, -4 }, { 62592, 10, -4 }, { 68612, 10, -4 }, { 119245, 10, -4 }, { 92643, 10, -4 }, { 99846, 10, -4 }, { 11598, 10, -3 }, { 115966, 10, -4 }, { 14097, 10, -3 }, { 5128, 10, -3 }, { 567, 10, -2 }, { 37344, 10, -4 }, { 3396, 10, -3 }, { 28641, 10, -4 }, { 60046, 10, -4 }, { 22225, 10, -4 }, { 19923, 10, -4 }, { 28384, 10, -4 }, { 37383, 10, -4 }, { 2, 10, 0 } }, y { { -16432, 10, -4 }, { -31916, 10, -4 }, { 18568, 10, -4 }, { -26956, 10, -4 }, { 323, 10, -2 }, { -26889, 10, -4 }, { 35058, 10, -4 }, { -6956, 10, -4 }, { 3111, 10, -4 }, { -6822, 10, -4 }, { -6432, 10, -4 }, { -11432, 10, -4 }, { -6432, 10, -4 }, { 3568, 10, -4 }, { -11501, 10, -4 }, { -21917, 10, -4 }, { 8568, 10, -4 }, { 3568, 10, -4 }, { 6615, 10, -4 }, { -21847, 10, -4 }, { -948, 10, -3 }, { -27125, 10, -4 }, { -1432, 10, -4 }, { -586, 10, -3 }, { -27414, 10, -4 }, { 13568, 10, -4 }, { -1501, 10, -4 }, { -11139, 10, -4 }, { -21989, 10, -4 }, { 1612, 10, -3 }, { 24221, 10, -4 }, { 19194, 10, -4 }, { -21922, 10, -4 }, { 29194, 10, -4 }, { -11922, 10, -4 }, { -6889, 10, -4 }, { -21856, 10, -4 }, { -11856, 10, -4 }, { -26822, 10, -4 }, { -15625, 10, -4 }, { -2182, 10, -4 }, { 11668, 10, -4 }, { 9394, 10, -4 }, { 2491, 10, -4 }, { 7577, 10, -4 }, { -27651, 10, -4 }, { -20692, 10, -4 }, { -15149, 10, -4 }, { -12572, 10, -4 }, { -31885, 10, -4 }, { -31854, 10, -4 }, { -558, 10, -3 }, { 2715, 10, -4 }, { -1193, 10, -4 }, { -104, 10, -3 }, { -32174, 10, -4 }, { -32143, 10, -4 }, { 13568, 10, -4 }, { 19768, 10, -4 }, { 13568, 10, -4 }, { -1549, 10, -4 }, { 4699, 10, -4 }, { -1453, 10, -4 }, { -5287, 10, -4 }, { -12153, 10, -4 }, { -28189, 10, -4 }, { -19532, 10, -4 }, { -35058, 10, -4 }, { 21668, 10, -4 }, { 28377, 10, -4 }, { 2008, 10, -3 }, { 15541, 10, -4 }, { -28122, 10, -4 }, { -15043, 10, -4 }, { -3768, 10, -4 }, { -28056, 10, -4 }, { -14935, 10, -4 }, { -756, 10, -4 }, { -21441, 10, -4 }, { -29901, 10, -4 }, { -32203, 10, -4 }, { 6232, 10, -4 }, { -9902, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 11, 12, 13, 14, 15, 16, 17, 19, 29, 33, 35, 36, 37, 38 }, aid2 { 1, 40, 41, 26, 27, 2, 3, 30, 4, 4, 8, 9, 39, 10 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 103, 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 10 }, { 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 6 }, { 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 3 }, { 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 '00000371F0783C000000000000000000000000000001820000003460C1 000000000060C00000001A00000800000F54B08003020800000600880220D20800000000200000 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 "3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,1 3-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ]-2H-furan-5-one" }, { 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 "3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,1 3-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2,3,4, 6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan -5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,1 3-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6, 7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5 -one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,3 R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,12,14-tris(oxidanyl)- 2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H -furan-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,1 3-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ]-2H-furan-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4- 7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,3 5)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20 +,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VRDSLDHRGHMDAC-KDCJLTIJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -11, 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 { 552293448, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C29H44O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 55265366, 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(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O) OC6)C)O)C)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[ C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)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 { 166, 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 { 552293448, 10, -6 } } }, count { heavy-atom 39, atom-chiral 14, atom-chiral-def 14, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }