PC-Compound ::= { id { id cid 16156411 }, 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 }, element { o, 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, 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, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 36, 37, 38, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 55, 55, 56, 57, 57, 57, 58, 58, 59, 59, 60, 60, 60, 61, 62, 63, 64, 65, 65, 66, 67, 68, 69, 70, 72, 72, 72, 73, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 83, 84, 84, 86, 86, 86 }, aid2 { 37, 85, 86, 36, 74, 7, 8, 10, 11, 6, 9, 12, 16, 9, 13, 17, 8, 18, 19, 24, 36, 27, 37, 14, 20, 15, 21, 14, 22, 15, 23, 15, 28, 32, 29, 33, 25, 34, 26, 35, 25, 30, 26, 31, 28, 30, 29, 31, 57, 87, 88, 38, 39, 60, 89, 90, 42, 43, 40, 41, 33, 44, 45, 35, 46, 47, 91, 92, 40, 50, 41, 51, 48, 49, 48, 52, 49, 53, 52, 54, 53, 54, 50, 55, 51, 56, 58, 59, 61, 62, 63, 64, 65, 56, 66, 67, 72, 93, 94, 61, 63, 62, 64, 73, 95, 96, 66, 67, 68, 69, 68, 69, 70, 71, 70, 71, 71, 75, 97, 98, 76, 99, 100, 81, 82, 77, 78, 79, 80, 79, 101, 80, 102, 103, 104, 83, 105, 84, 106, 85, 107, 85, 108, 109, 110, 111 }, order { double, single, 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, double, double, single, single, single, 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, 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, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 7, 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 }, conformers { { x { { 4795, 10, -3 }, { 100261, 10, -4 }, { 102467, 10, -4 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 94647, 10, -4 }, { 63524, 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 }, { 10449, 10, -3 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 69433, 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 }, { 94095, 10, -4 }, { 57925, 10, -4 }, { 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 }, { 112256, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 78134, 10, -4 }, { 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 }, { 116865, 10, -4 }, { 88419, 10, -4 }, { 101915, 10, -4 }, { 117676, 10, -4 }, { 98857, 10, -4 }, { 11113, 10, -3 }, { 114578, 10, -4 }, { 104854, 10, -4 }, { 108001, 10, -4 }, { 110286, 10, -4 }, { 92992, 10, -4 }, { 109735, 10, -4 }, { 92441, 10, -4 }, { 100812, 10, -4 }, { 108632, 10, -4 }, { 110131, 10, -4 }, { 101215, 10, -4 }, { 63351, 10, -4 }, { 73833, 10, -4 }, { 88563, 10, -4 }, { 60639, 10, -4 }, { 118447, 10, -4 }, { 107281, 10, -4 }, { 72916, 10, -4 }, { 80629, 10, -4 }, { 122747, 10, -4 }, { 11088, 10, -3 }, { 84789, 10, -4 }, { 88662, 10, -4 }, { 106349, 10, -4 }, { 120062, 10, -4 }, { 99939, 10, -4 }, { 112044, 10, -4 }, { 115819, 10, -4 }, { 87802, 10, -4 }, { 114925, 10, -4 }, { 86909, 10, -4 }, { 112024, 10, -4 }, { 113822, 10, -4 }, { 105241, 10, -4 } }, y { { -25283, 10, -4 }, { 61586, 10, -4 }, { 21647, 10, -4 }, { 158, 10, -3 }, { -27859, 10, -4 }, { -22859, 10, -4 }, { 1157, 10, -3 }, { 6193, 10, -4 }, { -32864, 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 }, { 2385, 10, -4 }, { -5199, 10, -4 }, { 1688, 10, -3 }, { -41609, 10, -4 }, { -39346, 10, -4 }, { -15811, 10, -4 }, { -23067, 10, -4 }, { 2625, 10, -4 }, { -43552, 10, -4 }, { -38344, 10, -4 }, { 13879, 10, -4 }, { 28825, 10, -4 }, { 16177, 10, -4 }, { -24578, 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 }, { -4763, 10, -4 }, { -67056, 10, -4 }, { -11294, 10, -4 }, { -47583, 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 }, { -14258, 10, -4 }, { -49956, 10, -4 }, { 31632, 10, -4 }, { -24782, 10, -4 }, { -48398, 10, -4 }, { -32433, 10, -4 }, { -34871, 10, -4 }, { -40308, 10, -4 }, { -43125, 10, -4 }, { 37102, 10, -4 }, { 36147, 10, -4 }, { 47087, 10, -4 }, { 46132, 10, -4 }, { 51602, 10, -4 }, { 67056, 10, -4 }, { 4959, 10, -4 }, { -2879, 10, -4 }, { -42814, 10, -4 }, { -37241, 10, -4 }, { 18977, 10, -4 }, { -19003, 10, -4 }, { -4433, 10, -4 }, { -8462, 10, -4 }, { -50931, 10, -4 }, { -41907, 10, -4 }, { -16218, 10, -4 }, { -15879, 10, -4 }, { -54982, 10, -4 }, { -4376, 10, -3 }, { -28485, 10, -4 }, { -37764, 10, -4 }, { -3653, 10, -3 }, { -47825, 10, -4 }, { 34303, 10, -4 }, { 32756, 10, -4 }, { 50478, 10, -4 }, { 48931, 10, -4 }, { 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 }, aid1 { 5, 6, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 38, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 55, 55, 56, 58, 58, 59, 59, 61, 62, 63, 64, 65, 65, 66, 67, 68, 69, 70, 74, 74, 75, 75, 76, 76, 77, 78, 81, 82, 83, 84 }, aid2 { 16, 17, 36, 14, 20, 15, 21, 14, 22, 15, 23, 15, 28, 32, 29, 33, 25, 34, 26, 35, 25, 30, 26, 31, 28, 30, 29, 31, 38, 39, 42, 43, 40, 41, 33, 44, 45, 35, 46, 47, 40, 50, 41, 51, 48, 49, 48, 52, 49, 53, 52, 54, 53, 54, 50, 55, 51, 56, 58, 59, 61, 62, 63, 64, 65, 56, 66, 67, 61, 63, 62, 64, 66, 67, 68, 69, 68, 69, 70, 71, 70, 71, 71, 81, 82, 77, 78, 79, 80, 79, 80, 83, 84, 85, 85 } } } } } }, 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 { 476, 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 3 }, { 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 '00000371E07E3000000000000000000000001830000183060C103060C1 830608000000015400001E00000000000E0CE1980632C6C2000400A8023C73C400820800202200 088801266C880C263284B19B80302064C01108E807B8C8C08FC040020000100000808004000020 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/C83H25NO2/c1-86-21-12-10-20(11-13-21)84-16-78-14-2- 4-18-6-8-19(9-7-18)5-3-15-79(17-85)82-72-58-50-39-31-24-22-23-25-30(24)43(50)5 1-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36)4 2(34)53-45-38(29)49(40)63-67-55(45)65-61(53)71(57)80(78)70(56)60(52)64-54(44)6 6(62(72)48(37)39)76(82)68-69(75(65)81(78,80)74(64)68)77(67)83(79,82)73(63)59(5 1)58/h6-13,16-17H,2-5,14-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LKZYZDUWLILOJL-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 { 158, 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 { 1067188529, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C83H25NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 10680921, 10, -4 } }, { 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=O)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=O)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 { 387, 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 { 1067188529, 10, -6 } } }, count { heavy-atom 86, 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 } }