PC-Compound ::= { id { id cid 23726086 }, 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, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, aid2 { 5, 6, 7, 101, 8, 9, 10, 102, 11, 12, 13, 103, 14, 15, 16, 104, 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 28, 27, 26, 25, 24, 23, 34, 105, 33, 106, 32, 107, 31, 108, 30, 109, 29, 110, 40, 116, 39, 115, 38, 114, 37, 113, 36, 112, 35, 111, 40, 46, 39, 45, 38, 44, 37, 43, 36, 42, 35, 41, 122, 121, 120, 119, 118, 117, 52, 51, 50, 49, 48, 47, 58, 57, 56, 55, 54, 53, 59, 70, 60, 69, 61, 68, 62, 67, 63, 66, 64, 65, 71, 123, 72, 124, 73, 125, 74, 126, 75, 127, 76, 128, 77, 134, 78, 133, 79, 132, 80, 131, 81, 130, 82, 129, 83, 89, 84, 90, 85, 91, 86, 92, 87, 93, 88, 94, 88, 140, 87, 139, 86, 138, 85, 137, 84, 136, 83, 135, 141, 142, 143, 144, 145, 146, 95, 96, 97, 98, 99, 100, 98, 99, 100 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, triple, triple, triple, triple, triple, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, double, 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, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple, triple, triple, triple, triple, triple, single, single, single } }, 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, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146 }, conformers { { x { { 88773, 10, -4 }, { 58013, 10, -4 }, { 92316, 10, -4 }, { 60601, 10, -4 }, { 8967, 10, -3 }, { 91918, 10, -4 }, { 85411, 10, -4 }, { 40693, 10, -4 }, { 76333, 10, -4 }, { 48235, 10, -4 }, { 9511, 10, -3 }, { 95042, 10, -4 }, { 86989, 10, -4 }, { 35693, 10, -4 }, { 78921, 10, -4 }, { 56895, 10, -4 }, { 83164, 10, -4 }, { 94788, 10, -4 }, { 81891, 10, -4 }, { 35624, 10, -4 }, { 79968, 10, -4 }, { 53519, 10, -4 }, { 56503, 10, -4 }, { 69022, 10, -4 }, { 25278, 10, -4 }, { 85089, 10, -4 }, { 100819, 10, -4 }, { 98763, 10, -4 }, { 51888, 10, -4 }, { 83545, 10, -4 }, { 25208, 10, -4 }, { 78279, 10, -4 }, { 9733, 10, -3 }, { 85196, 10, -4 }, { 93491, 10, -4 }, { 94397, 10, -4 }, { 77406, 10, -4 }, { 2, 10, 0 }, { 63904, 10, -4 }, { 44308, 10, -4 }, { 92656, 10, -4 }, { 99499, 10, -4 }, { 7464, 10, -3 }, { 29239, 10, -4 }, { 86999, 10, -4 }, { 50708, 10, -4 }, { 50003, 10, -4 }, { 90267, 10, -4 }, { 35447, 10, -4 }, { 71039, 10, -4 }, { 101256, 10, -4 }, { 98195, 10, -4 }, { 101456, 10, -4 }, { 102567, 10, -4 }, { 67543, 10, -4 }, { 43432, 10, -4 }, { 93291, 10, -4 }, { 49785, 10, -4 }, { 102227, 10, -4 }, { 10341, 10, -3 }, { 64215, 10, -4 }, { 52678, 10, -4 }, { 96014, 10, -4 }, { 50057, 10, -4 }, { 42668, 10, -4 }, { 96632, 10, -4 }, { 41884, 10, -4 }, { 66303, 10, -4 }, { 9216, 10, -3 }, { 111333, 10, -4 }, { 100459, 10, -4 }, { 103769, 10, -4 }, { 61115, 10, -4 }, { 62586, 10, -4 }, { 98389, 10, -4 }, { 50814, 10, -4 }, { 35926, 10, -4 }, { 103754, 10, -4 }, { 49194, 10, -4 }, { 59157, 10, -4 }, { 86838, 10, -4 }, { 115568, 10, -4 }, { 110445, 10, -4 }, { 94966, 10, -4 }, { 55958, 10, -4 }, { 58948, 10, -4 }, { 104837, 10, -4 }, { 43, 10, -1 }, { 96266, 10, -4 }, { 103638, 10, -4 }, { 583, 10, -2 }, { 72517, 10, -4 }, { 10037, 10, -3 }, { 52044, 10, -4 }, { 89919, 10, -4 }, { 103019, 10, -4 }, { 55821, 10, -4 }, { 81828, 10, -4 }, { 101923, 10, -4 }, { 53723, 10, -4 }, { 91527, 10, -4 }, { 58419, 10, -4 }, { 95069, 10, -4 }, { 60673, 10, -4 }, { 7727, 10, -3 }, { 98922, 10, -4 }, { 83064, 10, -4 }, { 38786, 10, -4 }, { 80699, 10, -4 }, { 56122, 10, -4 }, { 104924, 10, -4 }, { 107013, 10, -4 }, { 8717, 10, -3 }, { 2224, 10, -3 }, { 66574, 10, -4 }, { 61782, 10, -4 }, { 39165, 10, -4 }, { 58354, 10, -4 }, { 138, 10, -2 }, { 71642, 10, -4 }, { 91112, 10, -4 }, { 95578, 10, -4 }, { 10842, 10, -3 }, { 109525, 10, -4 }, { 61329, 10, -4 }, { 51061, 10, -4 }, { 100431, 10, -4 }, { 43919, 10, -4 }, { 115066, 10, -4 }, { 89848, 10, -4 }, { 70622, 10, -4 }, { 36023, 10, -4 }, { 93868, 10, -4 }, { 40611, 10, -4 }, { 12176, 10, -3 }, { 80724, 10, -4 }, { 56271, 10, -4 }, { 47578, 10, -4 }, { 10817, 10, -3 }, { 29728, 10, -4 }, { 113663, 10, -4 }, { 94658, 10, -4 }, { 49845, 10, -4 }, { 62994, 10, -4 }, { 110345, 10, -4 }, { 42668, 10, -4 } }, y { { 43081, 10, -4 }, { -517, 10, -4 }, { 50228, 10, -4 }, { 9142, 10, -4 }, { 37586, 10, -4 }, { 41249, 10, -4 }, { 44474, 10, -4 }, { -10517, 10, -4 }, { -8105, 10, -4 }, { 17628, 10, -4 }, { 36403, 10, -4 }, { 45609, 10, -4 }, { 49601, 10, -4 }, { -1857, 10, -4 }, { 1554, 10, -4 }, { 22628, 10, -4 }, { 32133, 10, -4 }, { 3901, 10, -3 }, { 45402, 10, -4 }, { -19617, 10, -4 }, { -7921, 10, -4 }, { 5188, 10, -4 }, { 8774, 10, -4 }, { 3887, 10, -4 }, { -1696, 10, -4 }, { 59423, 10, -4 }, { 3746, 10, -3 }, { 2874, 10, -3 }, { 8442, 10, -4 }, { -7249, 10, -4 }, { -19698, 10, -4 }, { 45848, 10, -4 }, { 36406, 10, -4 }, { 2389, 10, -3 }, { 22086, 10, -4 }, { 29809, 10, -4 }, { 53015, 10, -4 }, { -10677, 10, -4 }, { -49, 10, -2 }, { 2186, 10, -4 }, { 17229, 10, -4 }, { 33483, 10, -4 }, { 45804, 10, -4 }, { -28851, 10, -4 }, { -6102, 10, -4 }, { 11885, 10, -4 }, { 15456, 10, -4 }, { -4501, 10, -4 }, { -36691, 10, -4 }, { 45272, 10, -4 }, { 30295, 10, -4 }, { 8902, 10, -4 }, { -553, 10, -4 }, { 269, 10, -2 }, { 44259, 10, -4 }, { -42713, 10, -4 }, { -2475, 10, -4 }, { 19089, 10, -4 }, { -10524, 10, -4 }, { 2336, 10, -3 }, { 42786, 10, -4 }, { -46527, 10, -4 }, { -6, 10, -3 }, { 22718, 10, -4 }, { 17872, 10, -4 }, { -8875, 10, -4 }, { -52596, 10, -4 }, { 51372, 10, -4 }, { 30066, 10, -4 }, { -2133, 10, -4 }, { -20368, 10, -4 }, { 19738, 10, -4 }, { 40879, 10, -4 }, { -47887, 10, -4 }, { 2698, 10, -4 }, { 26278, 10, -4 }, { 25479, 10, -4 }, { -7687, 10, -4 }, { -59423, 10, -4 }, { 52402, 10, -4 }, { 20578, 10, -4 }, { -11195, 10, -4 }, { -19786, 10, -4 }, { 13348, 10, -4 }, { 4593, 10, -3 }, { -57204, 10, -4 }, { -549, 10, -4 }, { 32778, 10, -4 }, { -29447, 10, -4 }, { 161, 10, -2 }, { 38571, 10, -4 }, { -46704, 10, -4 }, { 5751, 10, -4 }, { 29704, 10, -4 }, { -37176, 10, -4 }, { 12514, 10, -4 }, { 35907, 10, -4 }, { -43055, 10, -4 }, { 9043, 10, -4 }, { 32933, 10, -4 }, { 48636, 10, -4 }, { -6704, 10, -4 }, { 55784, 10, -4 }, { 2942, 10, -4 }, { 34058, 10, -4 }, { 4363, 10, -3 }, { 5149, 10, -3 }, { -2495, 10, -3 }, { -14078, 10, -4 }, { -439, 10, -4 }, { 28043, 10, -4 }, { 37207, 10, -4 }, { 65263, 10, -4 }, { 3708, 10, -4 }, { 9584, 10, -4 }, { 5523, 10, -4 }, { -1277, 10, -4 }, { -7665, 10, -4 }, { -10653, 10, -4 }, { 55298, 10, -4 }, { 2455, 10, -3 }, { 16248, 10, -4 }, { -10835, 10, -4 }, { 24386, 10, -4 }, { 48273, 10, -4 }, { -52513, 10, -4 }, { -4412, 10, -4 }, { 23597, 10, -4 }, { 2817, 10, -4 }, { 35818, 10, -4 }, { 5582, 10, -3 }, { -54617, 10, -4 }, { -14424, 10, -4 }, { 12023, 10, -4 }, { -11506, 10, -4 }, { 19552, 10, -4 }, { 5789, 10, -3 }, { -65408, 10, -4 }, { -12038, 10, -4 }, { 25617, 10, -4 }, { -25086, 10, -4 }, { 7155, 10, -4 }, { 44892, 10, -4 }, { -61902, 10, -4 }, { 2297, 10, -4 }, { 38969, 10, -4 } }, style { annotation { 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 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, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 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 }, aid2 { 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 28, 27, 26, 25, 24, 23, 34, 33, 32, 31, 30, 29, 40, 39, 38, 37, 36, 35, 40, 39, 38, 37, 36, 35, 59, 70, 60, 69, 61, 68, 62, 67, 63, 66, 64, 65, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 88, 87, 86, 85, 84, 83 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 335, 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 0 }, { 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 '00000371F07C00000000000000000000000000000000000000003060C1 830000000000C15400001800000000000D00801800300080000000C01220420008020000200000 0888000000880820228011108020002080000888070080C00EC000020000100000800004000020 0000000000000000'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/C100H46/c1-2-14-68-20-8-26-74(56-68)32-38-80-44-50- 86-92(62-80)100-95-65-83-41-35-77-29-11-23-71(59-77)17-5-3-15-69-21-9-27-75(57 -69)33-39-81-45-51-87-93(63-81)99-91-61-79(37-31-73-25-7-19-67(13-1)55-73)43-4 9-85(91)97(87)88-52-46-82(64-94(88)99)40-34-76-28-10-22-70(58-76)16-4-6-18-72- 24-12-30-78(60-72)36-42-84-48-54-90(96(100)66-84)98(86)89(95)53-47-83/h7-12,19 -30,43-66,97-100H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JVNJKVYHZKQIRO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 233, 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 { 1247363306, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C100H46" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 124743524, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC9= CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=CC= CC(=C1)C#CC#CC1=CC(=CC=C1)C#CC(=C7)C=C6)C=C(C=C4)C#CC1=CC=CC(=C1)C#CC#C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC9= CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=CC= CC(=C1)C#CC#CC1=CC(=CC=C1)C#CC(=C7)C=C6)C=C(C=C4)C#CC1=CC=CC(=C1)C#CC#C2" }, { 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 { 0, 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 { 1246359951, 10, -6 } } }, count { heavy-atom 100, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }