PC-Compound ::= { id { id cid 16156545 }, 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 }, 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, 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, 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, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 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, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95 }, aid2 { 81, 83, 82, 84, 17, 27, 71, 18, 28, 72, 7, 9, 11, 17, 8, 10, 12, 18, 13, 15, 27, 14, 16, 28, 19, 21, 20, 22, 25, 31, 26, 32, 23, 29, 24, 30, 35, 37, 36, 38, 69, 97, 70, 98, 23, 33, 24, 34, 25, 39, 26, 40, 41, 42, 43, 44, 99, 100, 101, 102, 35, 47, 36, 48, 37, 49, 38, 50, 34, 40, 39, 55, 56, 53, 54, 42, 41, 45, 46, 46, 51, 45, 52, 47, 48, 57, 58, 51, 59, 52, 60, 58, 57, 59, 61, 60, 62, 61, 63, 62, 64, 63, 64, 65, 66, 67, 68, 66, 65, 68, 67, 68, 73, 74, 75, 76, 103, 104, 105, 106, 107, 108, 77, 109, 78, 110, 79, 111, 80, 112, 81, 113, 81, 114, 82, 115, 82, 116, 85, 117, 118, 86, 119, 120, 87, 88, 89, 90, 91, 121, 92, 122, 93, 123, 94, 124, 95, 125, 95, 126, 96, 127, 96, 128, 96 }, 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, single, double, double, single, single, double, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, double, double, single, single, single, double, single, double, single, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 16, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 69, bottom 5, below 97, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 6, bottom 70, below 98, 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, 124, 125, 126, 127, 128 }, conformers { { x { { 159605, 10, -4 }, { 103101, 10, -4 }, { 134966, 10, -4 }, { 77798, 10, -4 }, { 112329, 10, -4 }, { 70729, 10, -4 }, { 118262, 10, -4 }, { 62068, 10, -4 }, { 102306, 10, -4 }, { 79389, 10, -4 }, { 110142, 10, -4 }, { 70889, 10, -4 }, { 117503, 10, -4 }, { 62068, 10, -4 }, { 127312, 10, -4 }, { 52968, 10, -4 }, { 119942, 10, -4 }, { 83211, 10, -4 }, { 104751, 10, -4 }, { 79389, 10, -4 }, { 92364, 10, -4 }, { 88328, 10, -4 }, { 110386, 10, -4 }, { 70729, 10, -4 }, { 77012, 10, -4 }, { 8077, 10, -3 }, { 13379, 10, -3 }, { 62997, 10, -4 }, { 8398, 10, -3 }, { 52968, 10, -4 }, { 99388, 10, -4 }, { 61909, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 65085, 10, -4 }, { 471, 10, -2 }, { 128168, 10, -4 }, { 52888, 10, -4 }, { 84316, 10, -4 }, { 97389, 10, -4 }, { 102749, 10, -4 }, { 70889, 10, -4 }, { 66858, 10, -4 }, { 82552, 10, -4 }, { 99229, 10, -4 }, { 61909, 10, -4 }, { 77114, 10, -4 }, { 52888, 10, -4 }, { 88581, 10, -4 }, { 64681, 10, -4 }, { 56906, 10, -4 }, { 74725, 10, -4 }, { 2, 10, 0 }, { 42579, 10, -4 }, { 56546, 10, -4 }, { 37953, 10, -4 }, { 6709, 10, -3 }, { 42754, 10, -4 }, { 37273, 10, -4 }, { 44894, 10, -4 }, { 36743, 10, -4 }, { 35945, 10, -4 }, { 56651, 10, -4 }, { 35156, 10, -4 }, { 30892, 10, -4 }, { 47986, 10, -4 }, { 27112, 10, -4 }, { 27387, 10, -4 }, { 129484, 10, -4 }, { 83082, 10, -4 }, { 143206, 10, -4 }, { 82798, 10, -4 }, { 135437, 10, -4 }, { 138703, 10, -4 }, { 90854, 10, -4 }, { 85179, 10, -4 }, { 144217, 10, -4 }, { 147091, 10, -4 }, { 95256, 10, -4 }, { 89385, 10, -4 }, { 154188, 10, -4 }, { 95471, 10, -4 }, { 163044, 10, -4 }, { 111856, 10, -4 }, { 164316, 10, -4 }, { 121256, 10, -4 }, { 157353, 10, -4 }, { 163351, 10, -4 }, { 128702, 10, -4 }, { 130785, 10, -4 }, { 154057, 10, -4 }, { 160202, 10, -4 }, { 138261, 10, -4 }, { 139918, 10, -4 }, { 155042, 10, -4 }, { 148155, 10, -4 }, { 116738, 10, -4 }, { 91576, 10, -4 }, { 134216, 10, -4 }, { 13999, 10, -3 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 146719, 10, -4 }, { 148315, 10, -4 }, { 139693, 10, -4 }, { 88168, 10, -4 }, { 85898, 10, -4 }, { 77429, 10, -4 }, { 131373, 10, -4 }, { 141003, 10, -4 }, { 95699, 10, -4 }, { 79332, 10, -4 }, { 142503, 10, -4 }, { 150668, 10, -4 }, { 10128, 10, -3 }, { 84178, 10, -4 }, { 168946, 10, -4 }, { 157039, 10, -4 }, { 107178, 10, -4 }, { 113643, 10, -4 }, { 152079, 10, -4 }, { 169403, 10, -4 }, { 125662, 10, -4 }, { 13188, 10, -3 }, { 147901, 10, -4 }, { 165775, 10, -4 }, { 137781, 10, -4 }, { 142403, 10, -4 } }, y { { 23884, 10, -4 }, { -3034, 10, -3 }, { 40926, 10, -4 }, { 24143, 10, -4 }, { 31714, 10, -4 }, { 1898, 10, -4 }, { 23086, 10, -4 }, { 6898, 10, -4 }, { 34743, 10, -4 }, { 6898, 10, -4 }, { 42027, 10, -4 }, { -8517, 10, -4 }, { 12643, 10, -4 }, { 16898, 10, -4 }, { 28189, 10, -4 }, { 183, 10, -3 }, { 45426, 10, -4 }, { 10177, 10, -4 }, { 24558, 10, -4 }, { 16898, 10, -4 }, { 38042, 10, -4 }, { 1552, 10, -4 }, { 4963, 10, -4 }, { 21898, 10, -4 }, { 48435, 10, -4 }, { -9588, 10, -4 }, { 25287, 10, -4 }, { 21847, 10, -4 }, { -28845, 10, -4 }, { 21967, 10, -4 }, { 43746, 10, -4 }, { -13794, 10, -4 }, { 17106, 10, -4 }, { 22245, 10, -4 }, { -51168, 10, -4 }, { 13946, 10, -4 }, { 38544, 10, -4 }, { -8586, 10, -4 }, { 31337, 10, -4 }, { 669, 10, -3 }, { -2119, 10, -4 }, { 32313, 10, -4 }, { 46637, 10, -4 }, { -1991, 10, -3 }, { -11812, 10, -4 }, { 37591, 10, -4 }, { -37299, 10, -4 }, { 32383, 10, -4 }, { 45088, 10, -4 }, { -23896, 10, -4 }, { 4971, 10, -3 }, { -26871, 10, -4 }, { 1927, 10, -4 }, { -8823, 10, -4 }, { -4525, 10, -3 }, { 9185, 10, -4 }, { -34037, 10, -4 }, { 35032, 10, -4 }, { 47469, 10, -4 }, { -18978, 10, -4 }, { -22998, 10, -4 }, { -929, 10, -4 }, { -34861, 10, -4 }, { 27822, 10, -4 }, { 18463, 10, -4 }, { -28982, 10, -4 }, { -16552, 10, -4 }, { -6399, 10, -4 }, { 45161, 10, -4 }, { 632, 10, -4 }, { 46592, 10, -4 }, { 32803, 10, -4 }, { 37137, 10, -4 }, { 42683, 10, -4 }, { -5646, 10, -4 }, { -868, 10, -3 }, { 32369, 10, -4 }, { 38127, 10, -4 }, { -14615, 10, -4 }, { -17249, 10, -4 }, { 31744, 10, -4 }, { -24604, 10, -4 }, { 14979, 10, -4 }, { -34142, 10, -4 }, { 5519, 10, -4 }, { -35803, 10, -4 }, { -1646, 10, -4 }, { -3978, 10, -4 }, { -29141, 10, -4 }, { -3523, 10, -3 }, { -11078, 10, -4 }, { -12989, 10, -4 }, { -26236, 10, -4 }, { -32454, 10, -4 }, { -2102, 10, -3 }, { -2763, 10, -3 }, { 53299, 10, -4 }, { 11683, 10, -4 }, { 19102, 10, -4 }, { 25268, 10, -4 }, { 28027, 10, -4 }, { 21786, 10, -4 }, { 41484, 10, -4 }, { 50106, 10, -4 }, { 51701, 10, -4 }, { 29703, 10, -4 }, { 38172, 10, -4 }, { 35903, 10, -4 }, { 32456, 10, -4 }, { 4844, 10, -3 }, { -1778, 10, -4 }, { -10742, 10, -4 }, { 26411, 10, -4 }, { 43191, 10, -4 }, { -13148, 10, -4 }, { -20615, 10, -4 }, { 13078, 10, -4 }, { 13439, 10, -4 }, { -38211, 10, -4 }, { -28205, 10, -4 }, { 1614, 10, -4 }, { -5323, 10, -4 }, { -23737, 10, -4 }, { -41332, 10, -4 }, { -10344, 10, -4 }, { -15706, 10, -4 }, { -20055, 10, -4 }, { -38134, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, 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 { 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, aid2 { 11, 12, 27, 28, 19, 21, 20, 22, 25, 31, 26, 32, 23, 29, 24, 30, 35, 37, 36, 38, 97, 98, 23, 33, 24, 34, 25, 39, 26, 40, 41, 42, 43, 44, 35, 47, 36, 48, 37, 49, 38, 50, 34, 40, 39, 55, 56, 53, 54, 42, 41, 45, 46, 46, 51, 45, 52, 47, 48, 57, 58, 51, 59, 52, 60, 58, 57, 59, 61, 60, 62, 61, 63, 62, 64, 63, 64, 65, 66, 67, 68, 66, 65, 68, 67, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 87, 88, 89, 90, 91, 92, 93, 94, 95, 95, 96, 96 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 534, 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 4 }, { 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 0 }, { 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 '00000371F07F30000000000000000000000000000001E3C408103060C1 830000000058015400001E00000000000E2CE198063206C3000400800220420000820800202000 0888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C00004000020 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/C92H32N2O2/c1-93-21-89-79-63-47-35-33-31-32-34-36-3 8-43-53-41(34)51(39(31)47)67(79)71(53)83-75-55(43)46-50(38)66-64-48(36)40(32)5 2-42(33)54-44-37(35)49-45-56(44)76-78-60-57(45)69(81(89)65(49)63)73-61(60)62-5 9-58(46)70-74(62)86(78)92-84(76)72(54)68(52)80(64)90(92,82(66)70)22-94(2)88(92 )28-13-17-30(18-14-28)96-20-24-5-9-26(10-6-24)25-7-3-23(4-8-25)19-95-29-15-11- 27(12-16-29)87(93)91(83,89)85(73)77(59)75/h3-18,87-88H,19-22H2,1-2H3/t87-,88+, 89?,90?,91?,92?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "NXUIZZANJDOIQH-JMRDTMIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 199, 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 { 1196246378, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C92H32N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 119725068, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C7=C5C5=C7C%11=C%11C%10=C%10C %12=C%13C%14=C%15C(=C9%12)C8=C8C6=C6C4=C4C2=C2C9=C%12C%16=C2C2=C7C7=C%11C%11=C %10C%13%10CN(C(C%10%10C%13=C%14C%14=C%15C8=C6C6=C%14C(=C%13C%12=C%10C%11=C7%16 )C9=C64)C4=CC=C(C=C4)OCC4=CC=C(C=C4)C4=CC=C(COC6=CC=C(C1C352)C=C6)C=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C7=C5C5=C7C%11=C%11C%10=C%10C %12=C%13C%14=C%15C(=C9%12)C8=C8C6=C6C4=C4C2=C2C9=C%12C%16=C2C2=C7C7=C%11C%11=C %10C%13%10CN([C@@H](C%10%10C%13=C%14C%14=C%15C8=C6C6=C%14C(=C%13C%12=C%10C%11= C7%16)C9=C64)C4=CC=C(C=C4)OCC4=CC=C(C=C4)C4=CC=C(COC6=CC=C([C@H]1C352)C=C6)C=C 4)C" }, { 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 { 249, 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 { 1196246378, 10, -6 } } }, count { heavy-atom 96, 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 } }