PC-Compound ::= { id { id cid 73122 }, 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 }, 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, 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, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 34, 36, 36, 36, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48 }, aid2 { 22, 25, 21, 33, 23, 65, 26, 37, 27, 66, 32, 38, 32, 33, 35, 39, 34, 37, 39, 44, 41, 79, 42, 88, 45, 89, 48, 90, 18, 19, 21, 25, 20, 23, 49, 22, 28, 50, 24, 29, 30, 26, 51, 27, 32, 27, 52, 26, 31, 53, 54, 55, 56, 57, 33, 58, 59, 34, 60, 61, 62, 63, 64, 35, 36, 35, 67, 68, 69, 40, 70, 71, 72, 41, 73, 43, 74, 42, 75, 45, 76, 46, 47, 45, 48, 77, 78, 80, 81, 82, 83, 84, 85, 86, 87 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, double, 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 } }, stereo { tetrahedral { center 17, above 18, top 21, bottom 19, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 20, bottom 23, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 28, bottom 22, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 18, top 29, bottom 24, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 17, bottom 26, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 19, bottom 27, below 32, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 27, bottom 18, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 20, top 26, bottom 31, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 21, bottom 24, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 23, bottom 22, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 9, top 41, bottom 12, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 13, top 39, bottom 42, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 14, top 45, bottom 41, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 12, top 45, bottom 48, below 77, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 15, top 42, bottom 44, below 78, parity clockwise, 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 }, conformers { { x { { 108135, 10, -4 }, { 114412, 10, -4 }, { 87948, 10, -4 }, { 96488, 10, -4 }, { 105269, 10, -4 }, { 128929, 10, -4 }, { 113929, 10, -4 }, { 132027, 10, -4 }, { 59998, 10, -4 }, { 60159, 10, -4 }, { 113808, 10, -4 }, { 51396, 10, -4 }, { 42639, 10, -4 }, { 25357, 10, -4 }, { 25434, 10, -4 }, { 51473, 10, -4 }, { 105269, 10, -4 }, { 96608, 10, -4 }, { 113929, 10, -4 }, { 87508, 10, -4 }, { 105429, 10, -4 }, { 113929, 10, -4 }, { 96608, 10, -4 }, { 87428, 10, -4 }, { 104135, 10, -4 }, { 96449, 10, -4 }, { 105269, 10, -4 }, { 123027, 10, -4 }, { 7824, 10, -3 }, { 84161, 10, -4 }, { 78074, 10, -4 }, { 118929, 10, -4 }, { 12327, 10, -3 }, { 68761, 10, -4 }, { 68678, 10, -4 }, { 78112, 10, -4 }, { 105167, 10, -4 }, { 133929, 10, -4 }, { 51357, 10, -4 }, { 105205, 10, -4 }, { 42678, 10, -4 }, { 34037, 10, -4 }, { 113885, 10, -4 }, { 42755, 10, -4 }, { 34075, 10, -4 }, { 113924, 10, -4 }, { 122526, 10, -4 }, { 42793, 10, -4 }, { 89247, 10, -4 }, { 121916, 10, -4 }, { 105497, 10, -4 }, { 91239, 10, -4 }, { 87461, 10, -4 }, { 99863, 10, -4 }, { 98615, 10, -4 }, { 91086, 10, -4 }, { 110638, 10, -4 }, { 129159, 10, -4 }, { 124979, 10, -4 }, { 82322, 10, -4 }, { 74341, 10, -4 }, { 90003, 10, -4 }, { 82085, 10, -4 }, { 78318, 10, -4 }, { 87948, 10, -4 }, { 99899, 10, -4 }, { 71912, 10, -4 }, { 78136, 10, -4 }, { 84312, 10, -4 }, { 139298, 10, -4 }, { 137029, 10, -4 }, { 12856, 10, -3 }, { 51333, 10, -4 }, { 99848, 10, -4 }, { 37296, 10, -4 }, { 2868, 10, -3 }, { 48136, 10, -4 }, { 28694, 10, -4 }, { 37258, 10, -4 }, { 107724, 10, -4 }, { 113947, 10, -4 }, { 120123, 10, -4 }, { 125647, 10, -4 }, { 127883, 10, -4 }, { 119405, 10, -4 }, { 40695, 10, -4 }, { 36684, 10, -4 }, { 2, 10, 0 }, { 25458, 10, -4 }, { 51497, 10, -4 } }, y { { 24227, 10, -4 }, { -4241, 10, -4 }, { 31263, 10, -4 }, { -1443, 10, -3 }, { 41263, 10, -4 }, { 34923, 10, -4 }, { 43583, 10, -4 }, { -3767, 10, -4 }, { -4261, 10, -4 }, { 16656, 10, -4 }, { -14363, 10, -4 }, { 10773, 10, -4 }, { -14194, 10, -4 }, { -4127, 10, -4 }, { 15873, 10, -4 }, { 30773, 10, -4 }, { 11263, 10, -4 }, { 16263, 10, -4 }, { 16263, 10, -4 }, { 11194, 10, -4 }, { 848, 10, -4 }, { 26263, 10, -4 }, { 26263, 10, -4 }, { 778, 10, -4 }, { 17299, 10, -4 }, { -443, 10, -3 }, { 31263, 10, -4 }, { 11383, 10, -4 }, { 16835, 10, -4 }, { 20617, 10, -4 }, { -4719, 10, -4 }, { 34923, 10, -4 }, { 1061, 10, -4 }, { 11556, 10, -4 }, { 706, 10, -4 }, { -14719, 10, -4 }, { -19396, 10, -4 }, { 43583, 10, -4 }, { 773, 10, -4 }, { -29396, 10, -4 }, { -4194, 10, -4 }, { 84, 10, -3 }, { -34363, 10, -4 }, { 15806, 10, -4 }, { 1084, 10, -3 }, { -44363, 10, -4 }, { -2933, 10, -3 }, { 25806, 10, -4 }, { 20513, 10, -4 }, { 1917, 10, -3 }, { -7652, 10, -4 }, { 23163, 10, -4 }, { -7722, 10, -4 }, { 21792, 10, -4 }, { 14475, 10, -4 }, { -754, 10, -3 }, { 34363, 10, -4 }, { 10466, 10, -4 }, { 17267, 10, -4 }, { 21502, 10, -4 }, { 21656, 10, -4 }, { 22693, 10, -4 }, { 2646, 10, -3 }, { 18542, 10, -4 }, { 37463, 10, -4 }, { 44363, 10, -4 }, { -14743, 10, -4 }, { -20919, 10, -4 }, { -14695, 10, -4 }, { 40483, 10, -4 }, { 48953, 10, -4 }, { 46683, 10, -4 }, { -5427, 10, -4 }, { -32517, 10, -4 }, { -7273, 10, -4 }, { 396, 10, -3 }, { 18885, 10, -4 }, { 776, 10, -3 }, { -17273, 10, -4 }, { -44387, 10, -4 }, { -50563, 10, -4 }, { -44339, 10, -4 }, { -34687, 10, -4 }, { -26209, 10, -4 }, { -23972, 10, -4 }, { 3164, 10, -3 }, { 24753, 10, -4 }, { -1006, 10, -4 }, { 22073, 10, -4 }, { 36972, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wavy, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 17, 18, 19, 20, 21, 22, 23, 24, 26, 27, 39, 41, 42, 44, 45 }, aid2 { 25, 49, 50, 30, 51, 32, 3, 53, 4, 5, 9, 13, 14, 48, 15 } } } } } }, 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 { 145, 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 16 }, { 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 6 }, { 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 '00000371F07C3E00000000000000000000000000000120000000346881 020480000048D00000001A00000800000F54B080030208000006008802A0D20802000800202000 00080140004811141600210422500005E0000F2103CAEEFCCF8000000000000000C00006100030 8000000000000000'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/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21 (39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15- 7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3 /t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ASOOSZCOBHWYHJ-VRLQPTCESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -11, 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 { 682247285, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C32H42O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 68266628, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(=O)CC2(C1C(C3C45C2C(C(C(C4CC(=O)O3)(OC5)C(=O)OC)O)O) OC(=O)C=C(C)C)C)OC6C(C(C(C(O6)CO)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@ H](C([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@ H]([C@H](O6)CO)O)O)O" }, { 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 { 245, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 682247285, 10, -6 } } }, count { heavy-atom 48, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } }