PC-Compound ::= { id { id cid 16156610 }, 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 }, element { o, 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 } }, bonds { aid1 { 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, 25, 26, 26, 26, 27, 28, 29, 29, 30, 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, 54, 55, 55, 56, 57, 57, 58, 58, 59, 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, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 86, 87, 87, 88, 89, 89, 90, 90, 91, 92, 92, 93, 93, 94 }, aid2 { 36, 35, 73, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 54, 95, 96, 37, 38, 59, 97, 98, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 99, 100, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 71, 101, 102, 56, 65, 66, 60, 62, 61, 63, 72, 103, 104, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 105, 106, 75, 107, 108, 80, 81, 76, 77, 78, 79, 78, 109, 79, 110, 111, 112, 82, 84, 83, 113, 85, 86, 85, 114, 87, 115, 89, 88, 90, 88, 116, 92, 91, 117, 91, 93, 118, 94, 119, 94, 120, 121 }, order { double, 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, double, double, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 26, 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 }, conformers { { x { { 125551, 10, -4 }, { 71035, 10, -4 }, { 108859, 10, -4 }, { 95271, 10, -4 }, { 86611, 10, -4 }, { 1093, 10, -2 }, { 86608, 10, -4 }, { 117731, 10, -4 }, { 112871, 10, -4 }, { 95432, 10, -4 }, { 103932, 10, -4 }, { 86611, 10, -4 }, { 103932, 10, -4 }, { 95271, 10, -4 }, { 95432, 10, -4 }, { 77511, 10, -4 }, { 126849, 10, -4 }, { 101554, 10, -4 }, { 121932, 10, -4 }, { 86451, 10, -4 }, { 112871, 10, -4 }, { 77511, 10, -4 }, { 92518, 10, -4 }, { 129293, 10, -4 }, { 91401, 10, -4 }, { 127575, 10, -4 }, { 105312, 10, -4 }, { 71643, 10, -4 }, { 86451, 10, -4 }, { 77431, 10, -4 }, { 121932, 10, -4 }, { 77431, 10, -4 }, { 121276, 10, -4 }, { 101096, 10, -4 }, { 8101, 10, -3 }, { 11718, 10, -3 }, { 134928, 10, -4 }, { 81449, 10, -4 }, { 127291, 10, -4 }, { 67297, 10, -4 }, { 107094, 10, -4 }, { 62496, 10, -4 }, { 89224, 10, -4 }, { 67122, 10, -4 }, { 142804, 10, -4 }, { 92441, 10, -4 }, { 123772, 10, -4 }, { 59698, 10, -4 }, { 142046, 10, -4 }, { 83184, 10, -4 }, { 99267, 10, -4 }, { 60487, 10, -4 }, { 69437, 10, -4 }, { 101219, 10, -4 }, { 112067, 10, -4 }, { 102583, 10, -4 }, { 101657, 10, -4 }, { 55434, 10, -4 }, { 135341, 10, -4 }, { 108522, 10, -4 }, { 61816, 10, -4 }, { 91632, 10, -4 }, { 5193, 10, -3 }, { 59902, 10, -4 }, { 51069, 10, -4 }, { 44542, 10, -4 }, { 81194, 10, -4 }, { 51654, 10, -4 }, { 43085, 10, -4 }, { 45862, 10, -4 }, { 111503, 10, -4 }, { 139949, 10, -4 }, { 65436, 10, -4 }, { 121942, 10, -4 }, { 140761, 10, -4 }, { 127939, 10, -4 }, { 131085, 10, -4 }, { 134214, 10, -4 }, { 137663, 10, -4 }, { 55548, 10, -4 }, { 69831, 10, -4 }, { 49888, 10, -4 }, { 64431, 10, -4 }, { 51238, 10, -4 }, { 54522, 10, -4 }, { 39919, 10, -4 }, { 41269, 10, -4 }, { 35609, 10, -4 }, { 48693, 10, -4 }, { 33892, 10, -4 }, { 38308, 10, -4 }, { 25723, 10, -4 }, { 24041, 10, -4 }, { 2, 10, 0 }, { 86436, 10, -4 }, { 96918, 10, -4 }, { 133215, 10, -4 }, { 1243, 10, -2 }, { 83723, 10, -4 }, { 111648, 10, -4 }, { 96001, 10, -4 }, { 103714, 10, -4 }, { 141532, 10, -4 }, { 130365, 10, -4 }, { 107874, 10, -4 }, { 111747, 10, -4 }, { 145831, 10, -4 }, { 133965, 10, -4 }, { 123023, 10, -4 }, { 135129, 10, -4 }, { 129434, 10, -4 }, { 143147, 10, -4 }, { 7602, 10, -3 }, { 6728, 10, -3 }, { 54748, 10, -4 }, { 38597, 10, -4 }, { 51386, 10, -4 }, { 34779, 10, -4 }, { 23093, 10, -4 }, { 20371, 10, -4 }, { 1383, 10, -3 } }, y { { 37597, 10, -4 }, { -9333, 10, -4 }, { 1753, 10, -3 }, { -11909, 10, -4 }, { -6909, 10, -4 }, { 2752, 10, -3 }, { -16913, 10, -4 }, { 22143, 10, -4 }, { 8438, 10, -4 }, { 18506, 10, -4 }, { -6909, 10, -4 }, { 3091, 10, -4 }, { 3091, 10, -4 }, { 8091, 10, -4 }, { -22324, 10, -4 }, { -11977, 10, -4 }, { 20936, 10, -4 }, { 34628, 10, -4 }, { 3299, 10, -4 }, { 23784, 10, -4 }, { -12256, 10, -4 }, { 816, 10, -3 }, { -25659, 10, -4 }, { 10751, 10, -4 }, { 3283, 10, -3 }, { 18335, 10, -4 }, { -23395, 10, -4 }, { 139, 10, -4 }, { -27602, 10, -4 }, { -22393, 10, -4 }, { -7117, 10, -4 }, { 18576, 10, -4 }, { 29829, 10, -4 }, { 44775, 10, -4 }, { -8628, 10, -4 }, { 32128, 10, -4 }, { -8844, 10, -4 }, { 35902, 10, -4 }, { -15926, 10, -4 }, { 21225, 10, -4 }, { -33718, 10, -4 }, { -4622, 10, -4 }, { -37703, 10, -4 }, { -2263, 10, -3 }, { 9279, 10, -4 }, { 5009, 10, -3 }, { -25619, 10, -4 }, { 14015, 10, -4 }, { -1164, 10, -4 }, { 4591, 10, -3 }, { -40678, 10, -4 }, { -14736, 10, -4 }, { -32785, 10, -4 }, { -31633, 10, -4 }, { 47373, 10, -4 }, { 51106, 10, -4 }, { -51106, 10, -4 }, { 4656, 10, -4 }, { 11187, 10, -4 }, { -42652, 10, -4 }, { 33662, 10, -4 }, { -47844, 10, -4 }, { -20206, 10, -4 }, { -36286, 10, -4 }, { -41687, 10, -4 }, { -1188, 10, -3 }, { -48668, 10, -4 }, { -3036, 10, -3 }, { -3168, 10, -3 }, { -2198, 10, -3 }, { -34006, 10, -4 }, { 1692, 10, -4 }, { -1047, 10, -4 }, { -32447, 10, -4 }, { -8831, 10, -4 }, { -24358, 10, -4 }, { -27175, 10, -4 }, { -16483, 10, -4 }, { -18921, 10, -4 }, { -1808, 10, -4 }, { 7843, 10, -4 }, { 6436, 10, -4 }, { 16161, 10, -4 }, { -10832, 10, -4 }, { 15765, 10, -4 }, { 5657, 10, -4 }, { -11611, 10, -4 }, { -3367, 10, -4 }, { 24398, 10, -4 }, { 14152, 10, -4 }, { 23586, 10, -4 }, { -4153, 10, -4 }, { 13003, 10, -4 }, { 3946, 10, -4 }, { -26864, 10, -4 }, { -21291, 10, -4 }, { 20909, 10, -4 }, { 13071, 10, -4 }, { -3053, 10, -4 }, { 34927, 10, -4 }, { -34981, 10, -4 }, { -25957, 10, -4 }, { 11517, 10, -4 }, { 7488, 10, -4 }, { -39032, 10, -4 }, { -2781, 10, -3 }, { -268, 10, -4 }, { 71, 10, -4 }, { -20579, 10, -4 }, { -31875, 10, -4 }, { -12535, 10, -4 }, { -21814, 10, -4 }, { 8204, 10, -4 }, { 21667, 10, -4 }, { -15943, 10, -4 }, { -17206, 10, -4 }, { 29982, 10, -4 }, { 28684, 10, -4 }, { -9767, 10, -4 }, { 17999, 10, -4 }, { 3342, 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, 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, 24, 25, 27, 28, 29, 29, 30, 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, 55, 55, 56, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 75, 75, 76, 77, 80, 80, 81, 82, 82, 83, 84, 85, 86, 86, 87, 88, 89, 90, 90, 92, 93 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 37, 38, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 56, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 80, 81, 76, 77, 78, 79, 78, 79, 82, 84, 83, 85, 86, 85, 87, 89, 88, 90, 88, 92, 91, 91, 93, 94, 94 } } } } } }, 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 { 513, 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 3 }, { 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 '00000371E07E2000000000000000000000001830000183060C103060C1 830608000000C15400001E00000000000E08E1980630C0C2000000A8023C73C400820000200200 08880120648808203280919180200060800008C8071888C08FC800024000120000900004800024 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/C92H27NO/c94-21-88-19-3-5-23-10-8-22(9-11-23)4-2-18 -87(20-93-28-17-15-26-13-12-24-6-1-7-25-14-16-27(28)30(26)29(24)25)89-79-65-59 -48-40-33-31-32-34-39(33)52(59)60-49-41(34)38-43-36(32)45-44-35(31)42-37(40)46 -53-61-50(42)55(44)67-68-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)82 (68)91(88)81(67)71(61)75-63(53)73(69(79)57(46)48)83(89)77-78(86(76)92(88,91)85 (75)77)84(74)90(87,89)80(70)66(60)65/h1,6-17,20-21H,2-5,18-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "GULZBSWUCVOUIN-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 { 189, 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 { 1161209264, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C92H27NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 116220488, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15 C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C% 21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=C9C=CC%10=CC=CC%12=C% 10C9=C(C=C%12)C=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C 1=C93)C%19=C67)C=O)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15 C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C% 21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=C9C=CC%10=CC=CC%12=C% 10C9=C(C=C%12)C=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C 1=C93)C%19=C67)C=O)C=C2" }, { 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 { 294, 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 { 1161209264, 10, -6 } } }, count { heavy-atom 94, 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 } }