PC-Compounds ::= { { 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, 97, 98 }, 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, 23, 24, 25, 26, 27, 28, 29, 105, 30, 106, 31, 107, 32, 108, 33, 109, 34, 110, 35, 111, 36, 112, 37, 113, 38, 114, 39, 115, 40, 116, 35, 41, 36, 42, 37, 43, 38, 44, 39, 45, 40, 46, 117, 118, 119, 120, 121, 122, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 65, 60, 66, 61, 67, 62, 68, 63, 69, 64, 70, 71, 123, 72, 124, 73, 125, 74, 126, 75, 127, 76, 128, 77, 129, 78, 130, 79, 131, 80, 132, 81, 133, 82, 134, 83, 89, 84, 90, 85, 91, 86, 92, 87, 93, 88, 94, 83, 135, 84, 136, 85, 137, 86, 138, 87, 139, 88, 140, 141, 142, 143, 144, 145, 146, 98, 97, 96, 100, 99, 95, 96, 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 { { 86284, 10, -4 }, { 107919, 10, -4 }, { 88872, 10, -4 }, { 110341, 10, -4 }, { 72557, 10, -4 }, { 100274, 10, -4 }, { 76506, 10, -4 }, { 108773, 10, -4 }, { 110338, 10, -4 }, { 105352, 10, -4 }, { 69137, 10, -4 }, { 102862, 10, -4 }, { 85166, 10, -4 }, { 112892, 10, -4 }, { 112538, 10, -4 }, { 106366, 10, -4 }, { 65986, 10, -4 }, { 102994, 10, -4 }, { 82726, 10, -4 }, { 10578, 10, -3 }, { 112564, 10, -4 }, { 102681, 10, -4 }, { 58908, 10, -4 }, { 88984, 10, -4 }, { 68182, 10, -4 }, { 117592, 10, -4 }, { 119355, 10, -4 }, { 105846, 10, -4 }, { 55714, 10, -4 }, { 105654, 10, -4 }, { 81395, 10, -4 }, { 109516, 10, -4 }, { 114557, 10, -4 }, { 99958, 10, -4 }, { 52151, 10, -4 }, { 7924, 10, -3 }, { 69062, 10, -4 }, { 115796, 10, -4 }, { 112738, 10, -4 }, { 97427, 10, -4 }, { 47232, 10, -4 }, { 108207, 10, -4 }, { 80398, 10, -4 }, { 104109, 10, -4 }, { 11628, 10, -3 }, { 9723, 10, -3 }, { 40432, 10, -4 }, { 110606, 10, -4 }, { 79751, 10, -4 }, { 9671, 10, -3 }, { 117702, 10, -4 }, { 94547, 10, -4 }, { 35755, 10, -4 }, { 112807, 10, -4 }, { 79468, 10, -4 }, { 87795, 10, -4 }, { 118797, 10, -4 }, { 91958, 10, -4 }, { 33502, 10, -4 }, { 11477, 10, -3 }, { 79552, 10, -4 }, { 77942, 10, -4 }, { 119546, 10, -4 }, { 8951, 10, -3 }, { 25598, 10, -4 }, { 115798, 10, -4 }, { 71834, 10, -4 }, { 87885, 10, -4 }, { 110888, 10, -4 }, { 91416, 10, -4 }, { 33818, 10, -4 }, { 11646, 10, -3 }, { 80003, 10, -4 }, { 67786, 10, -4 }, { 119935, 10, -4 }, { 87248, 10, -4 }, { 2, 10, 0 }, { 123862, 10, -4 }, { 65162, 10, -4 }, { 79529, 10, -4 }, { 107209, 10, -4 }, { 8334, 10, -3 }, { 23873, 10, -4 }, { 124325, 10, -4 }, { 72256, 10, -4 }, { 7006, 10, -3 }, { 113542, 10, -4 }, { 80423, 10, -4 }, { 36684, 10, -4 }, { 117846, 10, -4 }, { 80813, 10, -4 }, { 57985, 10, -4 }, { 119956, 10, -4 }, { 85213, 10, -4 }, { 83442, 10, -4 }, { 81966, 10, -4 }, { 118902, 10, -4 }, { 41915, 10, -4 }, { 11961, 10, -3 }, { 49171, 10, -4 }, { 86465, 10, -4 }, { 110426, 10, -4 }, { 88732, 10, -4 }, { 112848, 10, -4 }, { 68173, 10, -4 }, { 103994, 10, -4 }, { 85496, 10, -4 }, { 99595, 10, -4 }, { 116492, 10, -4 }, { 103586, 10, -4 }, { 56855, 10, -4 }, { 87692, 10, -4 }, { 62683, 10, -4 }, { 123564, 10, -4 }, { 125555, 10, -4 }, { 108713, 10, -4 }, { 4605, 10, -3 }, { 73478, 10, -4 }, { 67031, 10, -4 }, { 119921, 10, -4 }, { 109907, 10, -4 }, { 91602, 10, -4 }, { 2733, 10, -3 }, { 119373, 10, -4 }, { 73382, 10, -4 }, { 78667, 10, -4 }, { 12561, 10, -3 }, { 86387, 10, -4 }, { 22628, 10, -4 }, { 112727, 10, -4 }, { 70334, 10, -4 }, { 93389, 10, -4 }, { 108325, 10, -4 }, { 95978, 10, -4 }, { 13829, 10, -4 }, { 128464, 10, -4 }, { 58964, 10, -4 }, { 80255, 10, -4 }, { 101145, 10, -4 }, { 80216, 10, -4 }, { 19916, 10, -4 }, { 129368, 10, -4 }, { 71961, 10, -4 }, { 65371, 10, -4 }, { 113507, 10, -4 }, { 74522, 10, -4 } }, y { { -3138, 10, -3 }, { 2331, 10, -4 }, { -21721, 10, -4 }, { 7808, 10, -4 }, { -373, 10, -2 }, { -36468, 10, -4 }, { -13235, 10, -4 }, { -1761, 10, -4 }, { 106, 10, -3 }, { 3265, 10, -4 }, { -27904, 10, -4 }, { -26809, 10, -4 }, { -8235, 10, -4 }, { -2469, 10, -4 }, { 4433, 10, -4 }, { 7162, 10, -4 }, { -45382, 10, -4 }, { -3621, 10, -3 }, { -27249, 10, -4 }, { 3866, 10, -4 }, { -524, 10, -4 }, { 3845, 10, -4 }, { -25937, 10, -4 }, { -19628, 10, -4 }, { -19056, 10, -4 }, { 1835, 10, -4 }, { -287, 10, -3 }, { 17064, 10, -4 }, { -43652, 10, -4 }, { -35589, 10, -4 }, { -24863, 10, -4 }, { 903, 10, -3 }, { -2394, 10, -4 }, { 4061, 10, -4 }, { -33864, 10, -4 }, { -31842, 10, -4 }, { -39176, 10, -4 }, { 795, 10, -3 }, { -10356, 10, -4 }, { 11825, 10, -4 }, { -38067, 10, -4 }, { -34615, 10, -4 }, { -22319, 10, -4 }, { 17628, 10, -4 }, { -4515, 10, -4 }, { 3908, 10, -4 }, { -30523, 10, -4 }, { -33306, 10, -4 }, { -19664, 10, -4 }, { 24584, 10, -4 }, { -6848, 10, -4 }, { 339, 10, -3 }, { -21508, 10, -4 }, { -31687, 10, -4 }, { -16947, 10, -4 }, { 2945, 10, -3 }, { -9351, 10, -4 }, { 2516, 10, -4 }, { -11605, 10, -4 }, { -29787, 10, -4 }, { -14216, 10, -4 }, { 31911, 10, -4 }, { -11979, 10, -4 }, { 1301, 10, -4 }, { -21384, 10, -4 }, { -39286, 10, -4 }, { -19848, 10, -4 }, { 39607, 10, -4 }, { -7319, 10, -4 }, { 10664, 10, -4 }, { -1454, 10, -4 }, { -2764, 10, -3 }, { -11521, 10, -4 }, { 31808, 10, -4 }, { -14683, 10, -4 }, { -231, 10, -4 }, { -12909, 10, -4 }, { -37992, 10, -4 }, { -12226, 10, -4 }, { 45382, 10, -4 }, { -1461, 10, -3 }, { 1188, 10, -3 }, { -3519, 10, -4 }, { -29839, 10, -4 }, { -4996, 10, -4 }, { 41708, 10, -4 }, { -19765, 10, -4 }, { 4252, 10, -4 }, { 8289, 10, -4 }, { -25285, 10, -4 }, { -8911, 10, -4 }, { 29147, 10, -4 }, { -17416, 10, -4 }, { -2054, 10, -4 }, { -4134, 10, -4 }, { -6434, 10, -4 }, { -22765, 10, -4 }, { 16995, 10, -4 }, { -20126, 10, -4 }, { 24101, 10, -4 }, { -37578, 10, -4 }, { 8001, 10, -4 }, { -2792, 10, -3 }, { 13478, 10, -4 }, { -51183, 10, -4 }, { -42329, 10, -4 }, { -32796, 10, -4 }, { 4292, 10, -4 }, { 4273, 10, -4 }, { 9979, 10, -4 }, { -20087, 10, -4 }, { -13564, 10, -4 }, { -16194, 10, -4 }, { 17, 10, -3 }, { -2786, 10, -4 }, { 22561, 10, -4 }, { -32764, 10, -4 }, { -34132, 10, -4 }, { -45034, 10, -4 }, { 12579, 10, -4 }, { -15871, 10, -4 }, { 13948, 10, -4 }, { -12201, 10, -4 }, { -33941, 10, -4 }, { -13607, 10, -4 }, { 38068, 10, -4 }, { -10685, 10, -4 }, { 6657, 10, -4 }, { -26826, 10, -4 }, { -44672, 10, -4 }, { -25864, 10, -4 }, { 42462, 10, -4 }, { -1674, 10, -4 }, { 14863, 10, -4 }, { -13505, 10, -4 }, { -42146, 10, -4 }, { -1205, 10, -3 }, { 5154, 10, -3 }, { -15904, 10, -4 }, { 17235, 10, -4 }, { 1255, 10, -4 }, { -26233, 10, -4 }, { 1197, 10, -4 }, { 45764, 10, -4 }, { -25965, 10, -4 }, { 2348, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 35, 36, 37, 38, 39, 40, 59, 65, 60, 66, 61, 67, 62, 68, 63, 69, 64, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 83, 84, 85, 86, 87, 88 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 335, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07C00000000000000000000000000000000000000003060 C1830000000000C15400001800000000000D00801800300080000000C012204200080200002000 000888000000880820228011108020002080000888070080C00EC0000200001000008000040000 200000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C100H46/c1-2-14-68-20-8-26-74(56-68)32-38-80-44-5 0-86-92(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 -49-85(91)97(87)88-52-46-82(64-94(88)99)40-34-76-28-10-22-70(58-76)16-4-6-18-7 2-24-12-30-78(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 "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JVNJKVYHZKQIRO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 233, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1247.363306303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C100H46" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1247.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC 9=CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=C C=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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC 9=CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=C C=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1246.359951467" } }, 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 } } }