PC-Compound ::= { id { id cid 16155633 }, 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 }, element { o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 88, 88, 89, 89, 90 }, aid2 { 81, 83, 82, 84, 19, 25, 71, 20, 26, 72, 7, 9, 11, 19, 8, 10, 12, 20, 13, 15, 25, 14, 16, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 69, 91, 70, 92, 32, 31, 27, 31, 28, 32, 93, 94, 95, 96, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 41, 44, 42, 43, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 56, 55, 55, 56, 57, 61, 58, 62, 63, 64, 65, 66, 61, 63, 62, 64, 67, 68, 66, 65, 67, 68, 68, 73, 74, 75, 76, 97, 98, 99, 100, 101, 102, 77, 103, 78, 104, 79, 105, 80, 106, 81, 107, 81, 108, 82, 109, 82, 110, 85, 111, 112, 86, 113, 114, 87, 88, 87, 89, 115, 90, 116, 90, 117, 118 }, 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, double, double, single, single, double, single, double, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 69, bottom 5, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 70, bottom 6, below 92, 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, 118 }, conformers { { x { { 137325, 10, -4 }, { 94747, 10, -4 }, { 123833, 10, -4 }, { 77798, 10, -4 }, { 110386, 10, -4 }, { 70729, 10, -4 }, { 118243, 10, -4 }, { 62068, 10, -4 }, { 102749, 10, -4 }, { 79389, 10, -4 }, { 104751, 10, -4 }, { 70889, 10, -4 }, { 8398, 10, -3 }, { 62068, 10, -4 }, { 118262, 10, -4 }, { 52968, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 11384, 10, -3 }, { 83211, 10, -4 }, { 97389, 10, -4 }, { 8077, 10, -3 }, { 99229, 10, -4 }, { 79389, 10, -4 }, { 126554, 10, -4 }, { 62997, 10, -4 }, { 77114, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 61909, 10, -4 }, { 82552, 10, -4 }, { 88328, 10, -4 }, { 112329, 10, -4 }, { 52888, 10, -4 }, { 65085, 10, -4 }, { 52968, 10, -4 }, { 113273, 10, -4 }, { 471, 10, -2 }, { 74725, 10, -4 }, { 84316, 10, -4 }, { 6709, 10, -3 }, { 70889, 10, -4 }, { 92364, 10, -4 }, { 64681, 10, -4 }, { 110142, 10, -4 }, { 42579, 10, -4 }, { 56546, 10, -4 }, { 52888, 10, -4 }, { 77012, 10, -4 }, { 44894, 10, -4 }, { 56651, 10, -4 }, { 61909, 10, -4 }, { 114412, 10, -4 }, { 37953, 10, -4 }, { 47986, 10, -4 }, { 66858, 10, -4 }, { 99388, 10, -4 }, { 35945, 10, -4 }, { 36743, 10, -4 }, { 42754, 10, -4 }, { 2, 10, 0 }, { 35156, 10, -4 }, { 27112, 10, -4 }, { 56906, 10, -4 }, { 46696, 10, -4 }, { 27387, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 12246, 10, -3 }, { 80113, 10, -4 }, { 130019, 10, -4 }, { 82798, 10, -4 }, { 129726, 10, -4 }, { 12257, 10, -3 }, { 79827, 10, -4 }, { 87788, 10, -4 }, { 134924, 10, -4 }, { 128248, 10, -4 }, { 82381, 10, -4 }, { 90577, 10, -4 }, { 137543, 10, -4 }, { 87523, 10, -4 }, { 134292, 10, -4 }, { 103344, 10, -4 }, { 128742, 10, -4 }, { 112467, 10, -4 }, { 12122, 10, -3 }, { 132941, 10, -4 }, { 117005, 10, -4 }, { 127135, 10, -4 }, { 116777, 10, -4 }, { 90294, 10, -4 }, { 132311, 10, -4 }, { 129445, 10, -4 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 125147, 10, -4 }, { 133854, 10, -4 }, { 13489, 10, -3 }, { 88168, 10, -4 }, { 85898, 10, -4 }, { 77429, 10, -4 }, { 134205, 10, -4 }, { 116662, 10, -4 }, { 73677, 10, -4 }, { 9297, 10, -3 }, { 140511, 10, -4 }, { 12441, 10, -3 }, { 76774, 10, -4 }, { 96776, 10, -4 }, { 140472, 10, -4 }, { 12884, 10, -3 }, { 105707, 10, -4 }, { 104485, 10, -4 }, { 123888, 10, -4 }, { 139116, 10, -4 }, { 113555, 10, -4 }, { 129802, 10, -4 } }, y { { 34664, 10, -4 }, { 54956, 10, -4 }, { 1156, 10, -4 }, { 29334, 10, -4 }, { 10155, 10, -4 }, { 709, 10, -3 }, { 1634, 10, -3 }, { 1209, 10, -3 }, { 3072, 10, -4 }, { 1209, 10, -3 }, { 29749, 10, -4 }, { -3325, 10, -4 }, { -23654, 10, -4 }, { 2209, 10, -3 }, { 28278, 10, -4 }, { 7021, 10, -4 }, { 11882, 10, -4 }, { 6743, 10, -4 }, { 77, 10, -3 }, { 15368, 10, -4 }, { 22298, 10, -4 }, { -4397, 10, -4 }, { -662, 10, -3 }, { 2209, 10, -3 }, { 10779, 10, -4 }, { 27039, 10, -4 }, { -32108, 10, -4 }, { 2709, 10, -3 }, { 39935, 10, -4 }, { -8603, 10, -4 }, { -14719, 10, -4 }, { 27436, 10, -4 }, { 36906, 10, -4 }, { -3395, 10, -4 }, { -45977, 10, -4 }, { 27158, 10, -4 }, { -68098, 10, -4 }, { 19137, 10, -4 }, { -2168, 10, -3 }, { 36528, 10, -4 }, { -28845, 10, -4 }, { 37505, 10, -4 }, { 43233, 10, -4 }, { -18704, 10, -4 }, { 47219, 10, -4 }, { -3632, 10, -4 }, { -40058, 10, -4 }, { 37574, 10, -4 }, { 53627, 10, -4 }, { -13787, 10, -4 }, { -29669, 10, -4 }, { 42782, 10, -4 }, { -41851, 10, -4 }, { 14377, 10, -4 }, { -23791, 10, -4 }, { 51829, 10, -4 }, { 48937, 10, -4 }, { 4262, 10, -4 }, { -17806, 10, -4 }, { 40224, 10, -4 }, { 7119, 10, -4 }, { 33014, 10, -4 }, { -11361, 10, -4 }, { 54901, 10, -4 }, { 57225, 10, -4 }, { -1208, 10, -4 }, { 52661, 10, -4 }, { 23655, 10, -4 }, { 3772, 10, -4 }, { 23954, 10, -4 }, { -6701, 10, -4 }, { 37994, 10, -4 }, { 9295, 10, -4 }, { 1374, 10, -3 }, { 33076, 10, -4 }, { 30318, 10, -4 }, { 16797, 10, -4 }, { 21935, 10, -4 }, { 41838, 10, -4 }, { 39889, 10, -4 }, { 2554, 10, -3 }, { 49379, 10, -4 }, { 43272, 10, -4 }, { 58022, 10, -4 }, { 50517, 10, -4 }, { 58274, 10, -4 }, { 55687, 10, -4 }, { 59765, 10, -4 }, { 6736, 10, -3 }, { 68098, 10, -4 }, { -7206, 10, -4 }, { 20067, 10, -4 }, { 8478, 10, -4 }, { 16264, 10, -4 }, { 33218, 10, -4 }, { 26977, 10, -4 }, { -10536, 10, -4 }, { -11573, 10, -4 }, { -2866, 10, -4 }, { 34894, 10, -4 }, { 43364, 10, -4 }, { 41094, 10, -4 }, { 5008, 10, -4 }, { 15623, 10, -4 }, { 33856, 10, -4 }, { 26914, 10, -4 }, { 14108, 10, -4 }, { 26805, 10, -4 }, { 44485, 10, -4 }, { 39975, 10, -4 }, { 42778, 10, -4 }, { 4032, 10, -3 }, { 63754, 10, -4 }, { 51928, 10, -4 }, { 61284, 10, -4 }, { 60329, 10, -4 }, { 72511, 10, -4 }, { 73694, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 86, 88, 89 }, aid2 { 11, 12, 25, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 91, 92, 32, 31, 27, 31, 28, 32, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 41, 44, 42, 43, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 56, 55, 55, 56, 57, 61, 58, 62, 63, 64, 65, 66, 61, 63, 62, 64, 67, 68, 66, 65, 67, 68, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 87, 88, 87, 89, 90, 90 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 357, 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 4 }, { 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 0 }, { 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 0 }, { 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 '00000371E07F30000000000000000000000000000001E3C60C183060C1 830000000058015400001E00000000000E2CE198063206C3000400800220420000820800202000 0888000E0C880C262284B11B863828E4C01188A80790F0EB0FE000020000100000C00004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-3 9-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)3 7(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-5 6-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)22-8-12-24( 13-9-22)90-16-20-5-3-4-19(14-20)15-89-23-10-6-21(7-11-23)81(87)85(79,83)77(69) 65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FBOZZOHLBDPGLL-HWOAXINESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 188, 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 { 1120215078, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C86H28N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 112115472, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C 4C22C1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)C1C7%10C%14=C%15C%16=C%17C%18 =C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C( C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C 4C22[C@@H]1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)[C@H]1C7%10C%14=C%15C%16 =C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%1 1=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C" }, { 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 { 249, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1120215078, 10, -6 } } }, count { heavy-atom 90, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }