PC-Compound ::= { id { id cid 16156413 }, 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 }, 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, 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, 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, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 59, 60, 60, 60, 61, 61, 61, 62, 63, 64, 65, 66, 66, 67, 68, 69, 70, 71, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 93, 93, 93, 94, 94, 94 }, aid2 { 91, 93, 92, 94, 37, 75, 38, 76, 8, 10, 11, 12, 7, 9, 13, 17, 9, 14, 18, 10, 19, 20, 25, 37, 26, 38, 15, 21, 16, 22, 15, 23, 16, 24, 16, 29, 33, 30, 34, 27, 35, 28, 36, 27, 31, 28, 32, 29, 31, 30, 32, 60, 95, 96, 61, 97, 98, 39, 40, 43, 44, 41, 42, 34, 45, 46, 36, 47, 48, 99, 100, 41, 51, 42, 52, 49, 50, 49, 53, 50, 54, 53, 55, 54, 55, 51, 56, 52, 57, 58, 59, 62, 63, 64, 65, 66, 57, 67, 68, 62, 64, 63, 65, 73, 101, 102, 74, 103, 104, 67, 68, 69, 70, 69, 70, 71, 72, 71, 72, 72, 77, 105, 106, 78, 107, 108, 83, 84, 85, 86, 79, 80, 81, 82, 81, 109, 82, 110, 111, 112, 87, 113, 88, 114, 89, 115, 90, 116, 91, 117, 91, 118, 92, 119, 92, 120, 121, 122, 123, 124, 125, 126 }, order { single, single, single, single, 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, double, single, single, single, 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, double, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 26, below 38, 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, 125, 126 }, conformers { { x { { 29975, 10, -4 }, { 104681, 10, -4 }, { 5237, 10, -3 }, { 106886, 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 }, { 10891, 10, -3 }, { 110629, 10, -4 }, { 72736, 10, -4 }, { 86647, 10, -4 }, { 52978, 10, -4 }, { 103267, 10, -4 }, { 58766, 10, -4 }, { 67787, 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 }, { 82992, 10, -4 }, { 3677, 10, -3 }, { 82554, 10, -4 }, { 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 }, { 106335, 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 }, { 114706, 10, -4 }, { 97412, 10, -4 }, { 45549, 10, -4 }, { 31197, 10, -4 }, { 114155, 10, -4 }, { 96861, 10, -4 }, { 35574, 10, -4 }, { 105232, 10, -4 }, { 2, 10, 0 }, { 113052, 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 }, { 120238, 10, -4 }, { 92222, 10, -4 }, { 48262, 10, -4 }, { 25013, 10, -4 }, { 119345, 10, -4 }, { 91328, 10, -4 }, { 19562, 10, -4 }, { 13816, 10, -4 }, { 20438, 10, -4 }, { 116443, 10, -4 }, { 118242, 10, -4 }, { 109661, 10, -4 } }, y { { 786, 10, -3 }, { 61586, 10, -4 }, { -25283, 10, -4 }, { 21647, 10, -4 }, { 158, 10, -3 }, { -27859, 10, -4 }, { -22859, 10, -4 }, { 1157, 10, -3 }, { -32864, 10, -4 }, { 6193, 10, -4 }, { -7512, 10, -4 }, { 2556, 10, -4 }, { -22859, 10, -4 }, { -12859, 10, -4 }, { -12859, 10, -4 }, { -7859, 10, -4 }, { -38274, 10, -4 }, { -27928, 10, -4 }, { 4986, 10, -4 }, { 18678, 10, -4 }, { -12651, 10, -4 }, { 7834, 10, -4 }, { -28206, 10, -4 }, { -7791, 10, -4 }, { -41609, 10, -4 }, { 2385, 10, -4 }, { -5199, 10, -4 }, { 1688, 10, -3 }, { -39346, 10, -4 }, { -15811, 10, -4 }, { -23067, 10, -4 }, { 2625, 10, -4 }, { -43552, 10, -4 }, { -38344, 10, -4 }, { 13879, 10, -4 }, { 28825, 10, -4 }, { -24578, 10, -4 }, { 16177, 10, -4 }, { -24794, 10, -4 }, { 19952, 10, -4 }, { -31877, 10, -4 }, { 5275, 10, -4 }, { -49668, 10, -4 }, { -20572, 10, -4 }, { -53653, 10, -4 }, { -38581, 10, -4 }, { -6671, 10, -4 }, { 3414, 10, -3 }, { -41569, 10, -4 }, { -1935, 10, -4 }, { -17114, 10, -4 }, { 2996, 10, -3 }, { -56628, 10, -4 }, { -30686, 10, -4 }, { -48736, 10, -4 }, { 31423, 10, -4 }, { 35156, 10, -4 }, { -67056, 10, -4 }, { -11294, 10, -4 }, { -47583, 10, -4 }, { -4763, 10, -4 }, { -58602, 10, -4 }, { 17712, 10, -4 }, { -63794, 10, -4 }, { -36157, 10, -4 }, { -52236, 10, -4 }, { -57637, 10, -4 }, { -2783, 10, -3 }, { -64618, 10, -4 }, { -4631, 10, -3 }, { -4763, 10, -3 }, { -3793, 10, -3 }, { -49956, 10, -4 }, { -14258, 10, -4 }, { -16998, 10, -4 }, { 31632, 10, -4 }, { -48398, 10, -4 }, { -24782, 10, -4 }, { -40308, 10, -4 }, { -43125, 10, -4 }, { -32433, 10, -4 }, { -34871, 10, -4 }, { -8006, 10, -4 }, { -17703, 10, -4 }, { 37102, 10, -4 }, { 36147, 10, -4 }, { 28, 10, -3 }, { -9417, 10, -4 }, { 47087, 10, -4 }, { 46132, 10, -4 }, { -426, 10, -4 }, { 51602, 10, -4 }, { 7154, 10, -4 }, { 67056, 10, -4 }, { -42814, 10, -4 }, { -37241, 10, -4 }, { 4959, 10, -4 }, { -2879, 10, -4 }, { -19003, 10, -4 }, { 18977, 10, -4 }, { -50931, 10, -4 }, { -41907, 10, -4 }, { -4433, 10, -4 }, { -8462, 10, -4 }, { -54982, 10, -4 }, { -4376, 10, -3 }, { -16218, 10, -4 }, { -15879, 10, -4 }, { -3653, 10, -3 }, { -47825, 10, -4 }, { -28485, 10, -4 }, { -37764, 10, -4 }, { -7568, 10, -4 }, { -23278, 10, -4 }, { 34303, 10, -4 }, { 32756, 10, -4 }, { 5855, 10, -4 }, { -9855, 10, -4 }, { 50478, 10, -4 }, { 48931, 10, -4 }, { 13339, 10, -4 }, { 6717, 10, -4 }, { 97, 10, -3 }, { 61866, 10, -4 }, { 70448, 10, -4 }, { 72247, 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 { 6, 7, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 28, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 59, 62, 63, 64, 65, 66, 66, 67, 68, 69, 70, 71, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 83, 84, 85, 86, 87, 88, 89, 90 }, aid2 { 17, 18, 38, 15, 21, 16, 22, 15, 23, 16, 24, 16, 29, 33, 30, 34, 27, 35, 28, 36, 27, 31, 28, 32, 29, 31, 30, 32, 39, 40, 43, 44, 41, 42, 34, 45, 46, 36, 47, 48, 41, 51, 42, 52, 49, 50, 49, 53, 50, 54, 53, 55, 54, 55, 51, 56, 52, 57, 58, 59, 62, 63, 64, 65, 66, 57, 67, 68, 62, 64, 63, 65, 67, 68, 69, 70, 69, 70, 71, 72, 71, 72, 72, 83, 84, 85, 86, 79, 80, 81, 82, 81, 82, 87, 88, 89, 90, 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 { 501, 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 6 }, { 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 '00000371F07F3000000000000000000000001830000183060C103060C1 830608000000015400001E00000000000E0CC1980632C6C2000400A00234634400820800202200 088800266C880C262284B19B80302064C01108E807B0C0C00FC040020000100000808004000020 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/C90H32N2O2/c1-93-27-15-11-25(12-16-27)91-21-85-19-3 -5-23-7-9-24(10-8-23)6-4-20-86(22-92-26-13-17-28(94-2)18-14-26)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/h7-18,21-22H,3-6,19-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OSPLXQOBIAQQFY-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 { 176, 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 { 1172246378, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C90H32N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 117322928, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11 =C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%1 8C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%23 6)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=NC1=CC=C(C =C1)OC)C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11 =C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%1 8C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%23 6)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=NC1=CC=C(C =C1)OC)C=C4" }, { 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 { 432, 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 { 1172246378, 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 } }