PC-Compound ::= { id { id cid 16156261 }, 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 }, element { n, n, 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, 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, 88, 89, 90 }, aid2 { 37, 75, 38, 76, 87, 88, 89, 90, 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, 91, 92, 61, 93, 94, 39, 40, 43, 44, 41, 42, 34, 45, 46, 36, 47, 48, 95, 96, 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, 97, 98, 74, 99, 100, 67, 68, 69, 70, 69, 70, 71, 72, 71, 72, 72, 77, 101, 102, 78, 103, 104, 83, 84, 85, 86, 79, 80, 81, 82, 81, 105, 82, 106, 107, 108, 87, 109, 88, 110, 89, 111, 90, 112, 113, 114, 115, 116 }, order { double, single, double, 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, 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 }, conformers { { x { { 4795, 10, -3 }, { 102467, 10, -4 }, { 31154, 10, -4 }, { 100812, 10, -4 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 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 }, { 69433, 10, -4 }, { 10449, 10, -3 }, { 106209, 10, -4 }, { 68316, 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 }, { 57925, 10, -4 }, { 94095, 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 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 78134, 10, -4 }, { 112256, 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 }, { 88419, 10, -4 }, { 116865, 10, -4 }, { 42351, 10, -4 }, { 101915, 10, -4 }, { 98857, 10, -4 }, { 117676, 10, -4 }, { 104854, 10, -4 }, { 108001, 10, -4 }, { 11113, 10, -3 }, { 114578, 10, -4 }, { 32376, 10, -4 }, { 46728, 10, -4 }, { 92992, 10, -4 }, { 110286, 10, -4 }, { 26778, 10, -4 }, { 41129, 10, -4 }, { 92441, 10, -4 }, { 109735, 10, -4 }, { 63351, 10, -4 }, { 73833, 10, -4 }, { 110131, 10, -4 }, { 101215, 10, -4 }, { 60639, 10, -4 }, { 88563, 10, -4 }, { 72916, 10, -4 }, { 80629, 10, -4 }, { 118447, 10, -4 }, { 107281, 10, -4 }, { 84789, 10, -4 }, { 88662, 10, -4 }, { 122747, 10, -4 }, { 11088, 10, -3 }, { 99939, 10, -4 }, { 112044, 10, -4 }, { 106349, 10, -4 }, { 120062, 10, -4 }, { 29663, 10, -4 }, { 52912, 10, -4 }, { 87802, 10, -4 }, { 115819, 10, -4 }, { 20593, 10, -4 }, { 43842, 10, -4 }, { 86909, 10, -4 }, { 114925, 10, -4 } }, y { { -17556, 10, -4 }, { 29375, 10, -4 }, { 7301, 10, -4 }, { 59329, 10, -4 }, { 9307, 10, -4 }, { -20132, 10, -4 }, { -15132, 10, -4 }, { 19298, 10, -4 }, { -25136, 10, -4 }, { 1392, 10, -3 }, { 215, 10, -4 }, { 10283, 10, -4 }, { -15132, 10, -4 }, { -5132, 10, -4 }, { -5132, 10, -4 }, { -132, 10, -4 }, { -30547, 10, -4 }, { -202, 10, -2 }, { 12714, 10, -4 }, { 26406, 10, -4 }, { -4924, 10, -4 }, { 15561, 10, -4 }, { -20478, 10, -4 }, { -63, 10, -4 }, { -33881, 10, -4 }, { 10112, 10, -4 }, { 2528, 10, -4 }, { 24607, 10, -4 }, { -31618, 10, -4 }, { -8084, 10, -4 }, { -1534, 10, -3 }, { 10353, 10, -4 }, { -35824, 10, -4 }, { -30616, 10, -4 }, { 21607, 10, -4 }, { 36552, 10, -4 }, { -1685, 10, -3 }, { 23905, 10, -4 }, { -17067, 10, -4 }, { 2768, 10, -3 }, { -24149, 10, -4 }, { 13002, 10, -4 }, { -4194, 10, -3 }, { -12845, 10, -4 }, { -45926, 10, -4 }, { -30853, 10, -4 }, { 1056, 10, -4 }, { 41867, 10, -4 }, { -33842, 10, -4 }, { 5793, 10, -4 }, { -9387, 10, -4 }, { 37687, 10, -4 }, { -48901, 10, -4 }, { -22959, 10, -4 }, { -41008, 10, -4 }, { 3915, 10, -3 }, { 42884, 10, -4 }, { -59329, 10, -4 }, { -3567, 10, -4 }, { -39855, 10, -4 }, { 2964, 10, -4 }, { -50875, 10, -4 }, { 25439, 10, -4 }, { -56067, 10, -4 }, { -28429, 10, -4 }, { -44509, 10, -4 }, { -4991, 10, -3 }, { -20103, 10, -4 }, { -56891, 10, -4 }, { -38582, 10, -4 }, { -39903, 10, -4 }, { -30203, 10, -4 }, { -42228, 10, -4 }, { -6531, 10, -4 }, { -927, 10, -3 }, { 3936, 10, -3 }, { -4067, 10, -3 }, { -17054, 10, -4 }, { -32581, 10, -4 }, { -35398, 10, -4 }, { -24705, 10, -4 }, { -27144, 10, -4 }, { -9976, 10, -4 }, { -279, 10, -4 }, { 43874, 10, -4 }, { 44829, 10, -4 }, { -169, 10, -3 }, { 8007, 10, -4 }, { 53859, 10, -4 }, { 54814, 10, -4 }, { -35086, 10, -4 }, { -29514, 10, -4 }, { 12686, 10, -4 }, { 4848, 10, -4 }, { -11276, 10, -4 }, { 26704, 10, -4 }, { -43204, 10, -4 }, { -3418, 10, -3 }, { 3294, 10, -4 }, { -735, 10, -4 }, { -47255, 10, -4 }, { -36033, 10, -4 }, { -8491, 10, -4 }, { -8151, 10, -4 }, { -28802, 10, -4 }, { -40098, 10, -4 }, { -20758, 10, -4 }, { -30036, 10, -4 }, { -15551, 10, -4 }, { 159, 10, -4 }, { 40483, 10, -4 }, { 4203, 10, -3 }, { -2128, 10, -4 }, { 13582, 10, -4 }, { 56658, 10, -4 }, { 58206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, 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 }, aid1 { 3, 3, 4, 4, 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 }, aid2 { 87, 88, 89, 90, 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 } } } } } }, 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 { 489, 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 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 '00000371E07F8000000000000000000000001830000183060C103C78C1 83060800000001F400001C00000000000E08C11A043CC0D2081000A00234674400828020310220 08D820386498082062C0D1D1842408608000C8C8071080C00FC000020000100000800004000020 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/C86H26N4/c1-3-21-5-7-22(8-6-21)4-2-14-82(20-90-24-1 1-17-88-18-12-24)84-75-61-53-42-34-27-25-26-28-33(27)46(53)54-43-35(28)32-37-3 0(26)39-38-29(25)36-31(34)40-47-55-44(36)49(38)59-60-50(39)45(37)56-48-41(32)5 2(43)64-68-58(48)70-66(56)74(60)83-73(59)65(55)69-57(47)67(63(75)51(40)42)77(8 4)71-72(78(68)85(82,84)76(64)62(54)61)80(70)86(83,79(69)71)81(83,13-1)19-89-23 -9-15-87-16-10-23/h5-12,15-20H,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 "PQHJGVDZLXPPKZ-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 { 155, 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 { 1114215747, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C86H26N4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 111515344, 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%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= NC=C1)C=NC1=CC=NC=C1)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%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= NC=C1)C=NC1=CC=NC=C1)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 { 505, 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 { 1114215747, 10, -6 } } }, count { heavy-atom 90, 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 } }