PC-Compound ::= { id { id cid 167928 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55 }, aid2 { 15, 25, 22, 90, 38, 44, 40, 102, 44, 47, 45, 108, 46, 50, 48, 112, 50, 53, 51, 118, 52, 121, 54, 122, 55, 123, 15, 16, 21, 30, 17, 28, 19, 24, 34, 18, 26, 56, 22, 25, 27, 20, 31, 57, 23, 35, 37, 22, 58, 59, 60, 29, 33, 61, 29, 62, 63, 64, 65, 32, 66, 67, 36, 68, 69, 31, 70, 71, 72, 73, 74, 75, 76, 36, 41, 42, 38, 40, 43, 77, 78, 79, 39, 80, 81, 82, 83, 84, 85, 86, 39, 87, 88, 89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 45, 103, 46, 104, 48, 105, 48, 49, 106, 107, 109, 110, 111, 51, 113, 52, 114, 54, 115, 54, 55, 116, 117, 119, 120 }, order { 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, 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 } }, stereo { tetrahedral { center 14, above 15, top 21, bottom 16, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 17, bottom 14, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 19, bottom 24, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 18, bottom 26, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 25, bottom 22, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 16, top 20, bottom 31, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 35, bottom 23, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 18, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 29, bottom 33, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 23, top 38, bottom 40, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 3, top 39, bottom 33, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 3, top 45, bottom 5, below 103, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 6, top 44, bottom 46, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 7, top 48, bottom 45, below 105, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 5, top 48, bottom 49, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 8, top 47, bottom 46, below 107, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 7, top 51, bottom 9, below 113, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 10, top 50, bottom 52, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 11, top 54, bottom 51, below 115, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 9, top 54, bottom 55, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 12, top 52, bottom 53, below 117, 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, 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 }, conformers { { x { { 91533, 10, -4 }, { 92667, 10, -4 }, { 37436, 10, -4 }, { 31304, 10, -4 }, { 28718, 10, -4 }, { 54718, 10, -4 }, { 54641, 10, -4 }, { 37282, 10, -4 }, { 45923, 10, -4 }, { 71923, 10, -4 }, { 71846, 10, -4 }, { 54487, 10, -4 }, { 28564, 10, -4 }, { 84007, 10, -4 }, { 92667, 10, -4 }, { 74907, 10, -4 }, { 101327, 10, -4 }, { 101327, 10, -4 }, { 74827, 10, -4 }, { 65472, 10, -4 }, { 84007, 10, -4 }, { 92667, 10, -4 }, { 56076, 10, -4 }, { 65639, 10, -4 }, { 95533, 10, -4 }, { 110267, 10, -4 }, { 110267, 10, -4 }, { 92828, 10, -4 }, { 5616, 10, -3 }, { 77579, 10, -4 }, { 83847, 10, -4 }, { 119328, 10, -4 }, { 46203, 10, -4 }, { 71559, 10, -4 }, { 65647, 10, -4 }, { 119328, 10, -4 }, { 74133, 10, -4 }, { 46116, 10, -4 }, { 55903, 10, -4 }, { 36203, 10, -4 }, { 129327, 10, -4 }, { 124294, 10, -4 }, { 41303, 10, -4 }, { 37398, 10, -4 }, { 46038, 10, -4 }, { 46, 10, -1 }, { 2868, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54602, 10, -4 }, { 63243, 10, -4 }, { 63205, 10, -4 }, { 45884, 10, -4 }, { 54525, 10, -4 }, { 37205, 10, -4 }, { 101327, 10, -4 }, { 74859, 10, -4 }, { 81886, 10, -4 }, { 77901, 10, -4 }, { 87298, 10, -4 }, { 48764, 10, -4 }, { 69721, 10, -4 }, { 61739, 10, -4 }, { 95219, 10, -4 }, { 89506, 10, -4 }, { 106221, 10, -4 }, { 114203, 10, -4 }, { 114203, 10, -4 }, { 106221, 10, -4 }, { 98233, 10, -4 }, { 54114, 10, -4 }, { 50043, 10, -4 }, { 82328, 10, -4 }, { 73594, 10, -4 }, { 7283, 10, -3 }, { 83871, 10, -4 }, { 77402, 10, -4 }, { 69484, 10, -4 }, { 65717, 10, -4 }, { 67827, 10, -4 }, { 71738, 10, -4 }, { 125436, 10, -4 }, { 121418, 10, -4 }, { 71033, 10, -4 }, { 79502, 10, -4 }, { 77233, 10, -4 }, { 40764, 10, -4 }, { 5193, 10, -3 }, { 59913, 10, -4 }, { 87298, 10, -4 }, { 30353, 10, -4 }, { 37209, 10, -4 }, { 129304, 10, -4 }, { 135527, 10, -4 }, { 129351, 10, -4 }, { 118913, 10, -4 }, { 127373, 10, -4 }, { 129675, 10, -4 }, { 46708, 10, -4 }, { 38265, 10, -4 }, { 35898, 10, -4 }, { 25104, 10, -4 }, { 42779, 10, -4 }, { 46062, 10, -4 }, { 45976, 10, -4 }, { 23322, 10, -4 }, { 42678, 10, -4 }, { 60075, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 31901, 10, -4 }, { 49245, 10, -4 }, { 63267, 10, -4 }, { 63181, 10, -4 }, { 40527, 10, -4 }, { 49144, 10, -4 }, { 7728, 10, -3 }, { 33201, 10, -4 }, { 41172, 10, -4 }, { 71822, 10, -4 }, { 49105, 10, -4 }, { 23183, 10, -4 } }, y { { 42221, 10, -4 }, { 66185, 10, -4 }, { 3861, 10, -4 }, { 28962, 10, -4 }, { -11106, 10, -4 }, { -6206, 10, -4 }, { -26206, 10, -4 }, { -36139, 10, -4 }, { -41172, 10, -4 }, { -36272, 10, -4 }, { -56272, 10, -4 }, { -66205, 10, -4 }, { -51105, 10, -4 }, { 41185, 10, -4 }, { 36185, 10, -4 }, { 36116, 10, -4 }, { 41185, 10, -4 }, { 51185, 10, -4 }, { 257, 10, -2 }, { 20203, 10, -4 }, { 51185, 10, -4 }, { 56185, 10, -4 }, { 25628, 10, -4 }, { 41757, 10, -4 }, { 49149, 10, -4 }, { 35838, 10, -4 }, { 56531, 10, -4 }, { 2577, 10, -3 }, { 36478, 10, -4 }, { 48845, 10, -4 }, { 20492, 10, -4 }, { 40976, 10, -4 }, { 20129, 10, -4 }, { 45539, 10, -4 }, { 8903, 10, -4 }, { 51393, 10, -4 }, { 15203, 10, -4 }, { 8827, 10, -4 }, { 3177, 10, -4 }, { 20244, 10, -4 }, { 40938, 10, -4 }, { 32297, 10, -4 }, { 28846, 10, -4 }, { -6139, 10, -4 }, { -11172, 10, -4 }, { -21172, 10, -4 }, { -21106, 10, -4 }, { -26139, 10, -4 }, { -26072, 10, -4 }, { -36206, 10, -4 }, { -41239, 10, -4 }, { -51239, 10, -4 }, { -51172, 10, -4 }, { -56206, 10, -4 }, { -56139, 10, -4 }, { 32685, 10, -4 }, { 172, 10, -2 }, { 57011, 10, -4 }, { 50108, 10, -4 }, { 59285, 10, -4 }, { 29963, 10, -4 }, { 46424, 10, -4 }, { 46577, 10, -4 }, { 55341, 10, -4 }, { 50601, 10, -4 }, { 3114, 10, -3 }, { 31048, 10, -4 }, { 61322, 10, -4 }, { 61229, 10, -4 }, { 22732, 10, -4 }, { 4233, 10, -3 }, { 35464, 10, -4 }, { 5283, 10, -3 }, { 53595, 10, -4 }, { 4486, 10, -3 }, { 14292, 10, -4 }, { 47615, 10, -4 }, { 51382, 10, -4 }, { 43464, 10, -4 }, { 3099, 10, -4 }, { 10058, 10, -4 }, { 50332, 10, -4 }, { 5723, 10, -3 }, { 9834, 10, -4 }, { 12103, 10, -4 }, { 20572, 10, -4 }, { 11958, 10, -4 }, { -1583, 10, -4 }, { -1552, 10, -4 }, { 69285, 10, -4 }, { 18191, 10, -4 }, { 14126, 10, -4 }, { 34738, 10, -4 }, { 40914, 10, -4 }, { 47138, 10, -4 }, { 29218, 10, -4 }, { 26916, 10, -4 }, { 35376, 10, -4 }, { 31884, 10, -4 }, { 34251, 10, -4 }, { 25808, 10, -4 }, { 29034, 10, -4 }, { -306, 10, -3 }, { -4972, 10, -4 }, { -27372, 10, -4 }, { -17985, 10, -4 }, { -2926, 10, -3 }, { -9327, 10, -4 }, { -20691, 10, -4 }, { -29152, 10, -4 }, { -31454, 10, -4 }, { -39218, 10, -4 }, { -33085, 10, -4 }, { -35039, 10, -4 }, { -57439, 10, -4 }, { -48052, 10, -4 }, { -59285, 10, -4 }, { -39393, 10, -4 }, { -60873, 10, -4 }, { -60904, 10, -4 }, { -62472, 10, -4 }, { -69285, 10, -4 }, { -54185, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 14, 15, 16, 17, 18, 19, 20, 22, 23, 33, 38, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54 }, aid2 { 30, 28, 34, 56, 27, 57, 37, 2, 61, 43, 3, 3, 6, 7, 49, 8, 7, 10, 11, 55, 12 } } } } } }, 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 { 149, 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 13 }, { 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 8 }, { 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 6 }, { 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 '00000371F07C3C000000000000000000000000000001200000003468C1 820480000048C00000001A00000800000F54B08003020800000600800020420000000000200000 0808000000081114020021002250000580000F2003C0E0FC0F8000000000000000C20006000030 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/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22 (18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37) 9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-5 0H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+, 34+,35+,37+,38+,39-,40+,41-,42+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "KYWSCMDFVARMPN-MSSMMRRTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 25, 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 { 780465992, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C42H68O13" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 78098152, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(C C7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)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 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([ C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6 )O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)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 { 208, 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 { 780465992, 10, -6 } } }, count { heavy-atom 55, atom-chiral 21, atom-chiral-def 21, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }