PC-Compound ::= { id { id cid 16156609 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 59, 59, 59, 60, 60, 61, 61, 62, 62, 62, 63, 64, 65, 66, 67, 67, 68, 69, 70, 71, 72, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 82, 83, 83, 84, 84, 85, 85, 86, 86 }, aid2 { 39, 5, 5, 38, 76, 87, 9, 11, 12, 13, 8, 10, 14, 18, 10, 15, 19, 11, 20, 21, 26, 38, 29, 39, 16, 22, 17, 23, 16, 24, 17, 25, 17, 30, 32, 31, 33, 27, 36, 28, 37, 27, 34, 28, 35, 30, 34, 31, 35, 59, 88, 89, 40, 41, 62, 90, 91, 44, 45, 33, 46, 47, 42, 43, 37, 48, 49, 92, 93, 42, 52, 43, 53, 50, 51, 50, 54, 51, 55, 54, 56, 55, 56, 52, 57, 53, 58, 60, 61, 63, 64, 65, 66, 67, 58, 68, 69, 74, 94, 95, 63, 65, 64, 66, 75, 96, 97, 68, 69, 70, 71, 70, 71, 72, 73, 72, 73, 73, 77, 98, 99, 78, 100, 101, 83, 84, 79, 80, 81, 82, 81, 102, 82, 103, 104, 105, 85, 106, 86, 107, 87, 108, 87, 109 }, order { double, single, double, double, 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, 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, double, single, single, single, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 29, below 39, 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 }, conformers { { x { { 106886, 10, -4 }, { 2, 10, 0 }, { 34351, 10, -4 }, { 5237, 10, -3 }, { 29975, 10, -4 }, { 90194, 10, -4 }, { 76606, 10, -4 }, { 67946, 10, -4 }, { 90635, 10, -4 }, { 67944, 10, -4 }, { 99066, 10, -4 }, { 94206, 10, -4 }, { 76767, 10, -4 }, { 85267, 10, -4 }, { 67946, 10, -4 }, { 85267, 10, -4 }, { 76606, 10, -4 }, { 76767, 10, -4 }, { 58846, 10, -4 }, { 108184, 10, -4 }, { 8289, 10, -3 }, { 103267, 10, -4 }, { 67787, 10, -4 }, { 94206, 10, -4 }, { 58846, 10, -4 }, { 73853, 10, -4 }, { 110629, 10, -4 }, { 72736, 10, -4 }, { 10891, 10, -3 }, { 86647, 10, -4 }, { 52978, 10, -4 }, { 67787, 10, -4 }, { 58766, 10, -4 }, { 103267, 10, -4 }, { 58766, 10, -4 }, { 102612, 10, -4 }, { 82431, 10, -4 }, { 62345, 10, -4 }, { 98515, 10, -4 }, { 116263, 10, -4 }, { 62784, 10, -4 }, { 108627, 10, -4 }, { 48632, 10, -4 }, { 8843, 10, -3 }, { 43831, 10, -4 }, { 70559, 10, -4 }, { 48457, 10, -4 }, { 12414, 10, -3 }, { 73776, 10, -4 }, { 105107, 10, -4 }, { 41033, 10, -4 }, { 123381, 10, -4 }, { 64519, 10, -4 }, { 80602, 10, -4 }, { 41823, 10, -4 }, { 50772, 10, -4 }, { 93402, 10, -4 }, { 83918, 10, -4 }, { 82554, 10, -4 }, { 82992, 10, -4 }, { 3677, 10, -3 }, { 116676, 10, -4 }, { 89858, 10, -4 }, { 43151, 10, -4 }, { 72967, 10, -4 }, { 33265, 10, -4 }, { 41238, 10, -4 }, { 32404, 10, -4 }, { 25878, 10, -4 }, { 62529, 10, -4 }, { 32989, 10, -4 }, { 2442, 10, -3 }, { 27197, 10, -4 }, { 92838, 10, -4 }, { 121285, 10, -4 }, { 46771, 10, -4 }, { 103277, 10, -4 }, { 122096, 10, -4 }, { 109274, 10, -4 }, { 11242, 10, -3 }, { 11555, 10, -3 }, { 118998, 10, -4 }, { 51148, 10, -4 }, { 36796, 10, -4 }, { 45549, 10, -4 }, { 31197, 10, -4 }, { 35574, 10, -4 }, { 67771, 10, -4 }, { 78253, 10, -4 }, { 11455, 10, -3 }, { 105635, 10, -4 }, { 65058, 10, -4 }, { 92983, 10, -4 }, { 77336, 10, -4 }, { 85049, 10, -4 }, { 122867, 10, -4 }, { 1117, 10, -2 }, { 89209, 10, -4 }, { 93082, 10, -4 }, { 127167, 10, -4 }, { 1153, 10, -2 }, { 104359, 10, -4 }, { 116464, 10, -4 }, { 110769, 10, -4 }, { 124482, 10, -4 }, { 57332, 10, -4 }, { 34083, 10, -4 }, { 48262, 10, -4 }, { 25013, 10, -4 } }, y { { 37597, 10, -4 }, { 23104, 10, -4 }, { 32802, 10, -4 }, { -9333, 10, -4 }, { 2381, 10, -3 }, { 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 }, { 47373, 10, -4 }, { 51106, 10, -4 }, { -31633, 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 }, { 7944, 10, -4 }, { -1753, 10, -4 }, { 1623, 10, -3 }, { 6533, 10, -4 }, { 15524, 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 }, { 8382, 10, -4 }, { -7328, 10, -4 }, { 21805, 10, -4 }, { 6095, 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 }, aid1 { 7, 8, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 60, 60, 61, 61, 63, 64, 65, 66, 67, 67, 68, 69, 70, 71, 72, 76, 76, 77, 77, 78, 78, 79, 80, 83, 84, 85, 86 }, aid2 { 18, 19, 39, 16, 22, 17, 23, 16, 24, 17, 25, 17, 30, 32, 31, 33, 27, 36, 28, 37, 27, 34, 28, 35, 30, 34, 31, 35, 40, 41, 44, 45, 33, 46, 47, 42, 43, 37, 48, 49, 42, 52, 43, 53, 50, 51, 50, 54, 51, 55, 54, 56, 55, 56, 52, 57, 53, 58, 60, 61, 63, 64, 65, 66, 67, 58, 68, 69, 63, 65, 64, 66, 68, 69, 70, 71, 70, 71, 72, 73, 72, 73, 73, 83, 84, 79, 80, 81, 82, 81, 82, 85, 86, 87, 87 } } } } } }, 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 { 486, 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 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 '00000371E07F3000000000000000000000001830000183060C103060C1 830608000000015400001E00040000000E08E1980630C0C2104000A9023C73C700820000200200 28880120648A08203280919180200060800008C8071888C08FC000820000100000800104000020 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/C82H22N2O3/c85-16-78-14-2-4-18-7-5-17(6-8-18)3-1-13 -77(15-83-19-9-11-20(12-10-19)84(86)87)79-69-55-49-38-30-23-21-22-24-29(23)42( 49)50-39-31(24)28-33-26(22)35-34-25(21)32-27(30)36-43-51-40(32)45(34)57-58-46( 35)41(33)52-44-37(28)48(39)60-64-54(44)66-62(52)72(58)81(78)71(57)61(51)65-53( 43)63(59(69)47(36)38)73(79)67-68(76(66)82(78,81)75(65)67)74(64)80(77,79)70(60) 56(50)55/h5-12,15-16H,1-4,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JLKXYLAQQMDLFP-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 { 156, 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 { 1082163043, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C82H22N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 108306368, 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=CC=C(C=C1)[N+](=O)[O- ])C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=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=CC=C(C=C1)[N+](=O)[O- ])C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=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 { 752, 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 { 1082163043, 10, -6 } } }, count { heavy-atom 87, 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 } }