PC-Compound ::= { id { id cid 16155193 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 56, 57, 57, 57, 58, 58, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 92 }, aid2 { 35, 73, 36, 74, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 23, 35, 24, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 56, 93, 94, 57, 95, 96, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 97, 98, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 58, 59, 60, 61, 62, 63, 64, 55, 65, 66, 71, 99, 100, 72, 101, 102, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 75, 103, 104, 76, 105, 106, 79, 80, 81, 82, 77, 107, 108, 78, 109, 110, 83, 84, 85, 86, 87, 111, 88, 112, 89, 113, 90, 114, 85, 115, 86, 116, 117, 118, 91, 119, 91, 120, 92, 121, 92, 122, 123, 124 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 24, below 36, parity any, 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, 124 }, conformers { { x { { 6026, 10, -3 }, { 109059, 10, -4 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 10, -4 }, { 89786, 10, -4 }, { 72347, 10, -4 }, { 80847, 10, -4 }, { 63526, 10, -4 }, { 80847, 10, -4 }, { 72187, 10, -4 }, { 72347, 10, -4 }, { 54426, 10, -4 }, { 103764, 10, -4 }, { 7847, 10, -3 }, { 98847, 10, -4 }, { 63367, 10, -4 }, { 89786, 10, -4 }, { 54426, 10, -4 }, { 53673, 10, -4 }, { 90157, 10, -4 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 82228, 10, -4 }, { 48558, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 63367, 10, -4 }, { 54346, 10, -4 }, { 98192, 10, -4 }, { 78011, 10, -4 }, { 58524, 10, -4 }, { 9908, 10, -3 }, { 111844, 10, -4 }, { 58364, 10, -4 }, { 104207, 10, -4 }, { 44212, 10, -4 }, { 8401, 10, -3 }, { 39411, 10, -4 }, { 66139, 10, -4 }, { 44037, 10, -4 }, { 11972, 10, -3 }, { 69356, 10, -4 }, { 100687, 10, -4 }, { 36613, 10, -4 }, { 118961, 10, -4 }, { 601, 10, -2 }, { 76182, 10, -4 }, { 37403, 10, -4 }, { 46352, 10, -4 }, { 88983, 10, -4 }, { 79498, 10, -4 }, { 45141, 10, -4 }, { 82932, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 85438, 10, -4 }, { 38731, 10, -4 }, { 68548, 10, -4 }, { 28845, 10, -4 }, { 36818, 10, -4 }, { 27984, 10, -4 }, { 21458, 10, -4 }, { 58109, 10, -4 }, { 28569, 10, -4 }, { 2, 10, 0 }, { 22777, 10, -4 }, { 38878, 10, -4 }, { 73777, 10, -4 }, { 52601, 10, -4 }, { 113493, 10, -4 }, { 35578, 10, -4 }, { 63707, 10, -4 }, { 35609, 10, -4 }, { 53842, 10, -4 }, { 43203, 10, -4 }, { 54336, 10, -4 }, { 123472, 10, -4 }, { 107947, 10, -4 }, { 43732, 10, -4 }, { 38966, 10, -4 }, { 49966, 10, -4 }, { 45278, 10, -4 }, { 35543, 10, -4 }, { 46677, 10, -4 }, { 127906, 10, -4 }, { 11238, 10, -3 }, { 3728, 10, -3 }, { 12236, 10, -3 }, { 4852, 10, -3 }, { 56096, 10, -4 }, { 9635, 10, -3 }, { 85135, 10, -4 }, { 52324, 10, -4 }, { 95642, 10, -4 }, { 39142, 10, -4 }, { 49306, 10, -4 }, { 88685, 10, -4 }, { 79385, 10, -4 }, { 32698, 10, -4 }, { 44321, 10, -4 }, { 7845, 10, -3 }, { 72098, 10, -4 }, { 29904, 10, -4 }, { 41694, 10, -4 }, { 66781, 10, -4 }, { 64083, 10, -4 }, { 42126, 10, -4 }, { 60162, 10, -4 }, { 126911, 10, -4 }, { 10176, 10, -3 }, { 48006, 10, -4 }, { 33541, 10, -4 }, { 55298, 10, -4 }, { 41141, 10, -4 }, { 29717, 10, -4 }, { 47754, 10, -4 }, { 134093, 10, -4 }, { 108942, 10, -4 }, { 3253, 10, -3 }, { 125108, 10, -4 } }, y { { -31912, 10, -4 }, { 16047, 10, -4 }, { 2104, 10, -3 }, { -8399, 10, -4 }, { -3399, 10, -4 }, { 3103, 10, -3 }, { -13404, 10, -4 }, { 25652, 10, -4 }, { 11947, 10, -4 }, { 22016, 10, -4 }, { -3399, 10, -4 }, { 6601, 10, -4 }, { 6601, 10, -4 }, { 11601, 10, -4 }, { -18814, 10, -4 }, { -8468, 10, -4 }, { 24446, 10, -4 }, { 38138, 10, -4 }, { 6809, 10, -4 }, { 27293, 10, -4 }, { -8746, 10, -4 }, { 11669, 10, -4 }, { -11054, 10, -4 }, { 3473, 10, -3 }, { 1426, 10, -3 }, { 3634, 10, -3 }, { -19886, 10, -4 }, { 3648, 10, -4 }, { -3607, 10, -4 }, { 22085, 10, -4 }, { -24092, 10, -4 }, { -18884, 10, -4 }, { 33339, 10, -4 }, { 48285, 10, -4 }, { -22064, 10, -4 }, { 16689, 10, -4 }, { -5334, 10, -4 }, { 39412, 10, -4 }, { -12417, 10, -4 }, { 24735, 10, -4 }, { -30208, 10, -4 }, { -1112, 10, -4 }, { -34193, 10, -4 }, { -19121, 10, -4 }, { 12789, 10, -4 }, { 536, 10, -2 }, { -22109, 10, -4 }, { 17525, 10, -4 }, { 2346, 10, -4 }, { 4942, 10, -3 }, { -37169, 10, -4 }, { -11226, 10, -4 }, { -29276, 10, -4 }, { 50882, 10, -4 }, { 54616, 10, -4 }, { -5596, 10, -4 }, { 41828, 10, -4 }, { -47597, 10, -4 }, { 8166, 10, -4 }, { -39143, 10, -4 }, { 37172, 10, -4 }, { -44334, 10, -4 }, { -16697, 10, -4 }, { -32776, 10, -4 }, { -38177, 10, -4 }, { -837, 10, -3 }, { -45158, 10, -4 }, { -2685, 10, -3 }, { -28171, 10, -4 }, { -1847, 10, -3 }, { 2362, 10, -4 }, { 46157, 10, -4 }, { -3834, 10, -3 }, { 7083, 10, -4 }, { 11937, 10, -4 }, { 47236, 10, -4 }, { 22065, 10, -4 }, { 44946, 10, -4 }, { -3492, 10, -3 }, { -48188, 10, -4 }, { 6441, 10, -4 }, { -1238, 10, -4 }, { 27901, 10, -4 }, { 31619, 10, -4 }, { 35724, 10, -4 }, { 3954, 10, -3 }, { -41348, 10, -4 }, { -54616, 10, -4 }, { -2523, 10, -4 }, { -10202, 10, -4 }, { -51196, 10, -4 }, { -10844, 10, -4 }, { -14502, 10, -4 }, { -5347, 10, -4 }, { 35024, 10, -4 }, { 31094, 10, -4 }, { -22064, 10, -4 }, { 1153, 10, -3 }, { -7159, 10, -4 }, { -1003, 10, -4 }, { 44141, 10, -4 }, { 36743, 10, -4 }, { 2858, 10, -4 }, { 5331, 10, -4 }, { 50232, 10, -4 }, { 40189, 10, -4 }, { 14437, 10, -4 }, { 12952, 10, -4 }, { 5262, 10, -3 }, { 41048, 10, -4 }, { -28814, 10, -4 }, { -50308, 10, -4 }, { 116, 10, -2 }, { -84, 10, -3 }, { 2341, 10, -3 }, { 34621, 10, -4 }, { 32561, 10, -4 }, { 44158, 10, -4 }, { -39227, 10, -4 }, { -60722, 10, -4 }, { -2921, 10, -4 }, { -15361, 10, -4 }, { -55181, 10, -4 }, { -16401, 10, -4 } }, style { annotation { wavy, wavy, wavy, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 58, 58, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 87, 88, 89, 90 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 58, 59, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 85, 86, 91, 91, 92, 92 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 492, 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 2 }, { 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 0 }, { 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 4 }, { 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 '00000371F07F0000000000000000000000001830000183060C103060C1 830608000000015400001C00000000000E08C1180430C0C2000000A00234634400820000200200 08880020648808202280919180200060800008C8071080C00FC000020000100000800004000020 0001000008000000'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/C90H32N2/c1-3-13-27(14-4-1)91-23-85-21-9-7-11-25-17 -19-26(20-18-25)12-8-10-22-86(24-92-28-15-5-2-6-16-28)88-79-65-57-46-38-31-29- 30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-51-59-48(40) 53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(64)87(85)77( 63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(73)75)82(72) 89(86,88)80(68)66(58)65/h1-6,13-20,23-24H,7-12,21-22H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MAIBFKCGOLMLAC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 187, 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 { 1140256549, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C90H32N2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 114123048, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%1 2=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11% 11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C %13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%1 2=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11% 11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C %13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1" }, { 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 { 247, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1140256549, 10, -6 } } }, count { heavy-atom 92, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }