PC-Compound ::= { id { id cid 16155631 }, 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 }, 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, 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, 30, 31, 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, 55, 56, 56, 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, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86 }, aid2 { 36, 35, 73, 6, 7, 9, 10, 5, 8, 11, 15, 8, 12, 16, 7, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 56, 87, 88, 37, 38, 59, 89, 90, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 91, 92, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 71, 93, 94, 60, 62, 61, 63, 72, 95, 96, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 97, 98, 75, 99, 100, 78, 79, 76, 101, 102, 77, 103, 104, 80, 81, 82, 83, 84, 105, 85, 106, 82, 107, 83, 108, 109, 110, 86, 111, 86, 112, 113 }, 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, 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, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 23, below 35, 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 }, conformers { { x { { 48524, 10, -4 }, { 109059, 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 }, { 90157, 10, -4 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 53673, 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 }, { 9908, 10, -3 }, { 58524, 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 }, { 82932, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 45141, 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 }, { 73777, 10, -4 }, { 38878, 10, -4 }, { 113493, 10, -4 }, { 63707, 10, -4 }, { 35578, 10, -4 }, { 53842, 10, -4 }, { 35609, 10, -4 }, { 123472, 10, -4 }, { 107947, 10, -4 }, { 49966, 10, -4 }, { 45278, 10, -4 }, { 43732, 10, -4 }, { 38966, 10, -4 }, { 127906, 10, -4 }, { 11238, 10, -3 }, { 12236, 10, -3 }, { 9635, 10, -3 }, { 85135, 10, -4 }, { 4852, 10, -3 }, { 56096, 10, -4 }, { 95642, 10, -4 }, { 61624, 10, -4 }, { 88685, 10, -4 }, { 79385, 10, -4 }, { 39142, 10, -4 }, { 49306, 10, -4 }, { 7845, 10, -3 }, { 72098, 10, -4 }, { 32698, 10, -4 }, { 44321, 10, -4 }, { 66781, 10, -4 }, { 64083, 10, -4 }, { 29904, 10, -4 }, { 41694, 10, -4 }, { 126911, 10, -4 }, { 10176, 10, -3 }, { 55298, 10, -4 }, { 41141, 10, -4 }, { 48006, 10, -4 }, { 33541, 10, -4 }, { 134093, 10, -4 }, { 108942, 10, -4 }, { 125108, 10, -4 } }, y { { -25574, 10, -4 }, { 12537, 10, -4 }, { 1753, 10, -3 }, { -11909, 10, -4 }, { -6909, 10, -4 }, { 2752, 10, -3 }, { 22143, 10, -4 }, { -16913, 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 }, { 31221, 10, -4 }, { 10751, 10, -4 }, { 3283, 10, -3 }, { -14563, 10, -4 }, { -23395, 10, -4 }, { 139, 10, -4 }, { -7117, 10, -4 }, { 18576, 10, -4 }, { -27602, 10, -4 }, { -22393, 10, -4 }, { 29829, 10, -4 }, { 44775, 10, -4 }, { 13179, 10, -4 }, { -25574, 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 }, { 38318, 10, -4 }, { -51106, 10, -4 }, { 4656, 10, -4 }, { -9106, 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 }, { 42647, 10, -4 }, { -1148, 10, -4 }, { 3573, 10, -4 }, { 43726, 10, -4 }, { 8427, 10, -4 }, { 41436, 10, -4 }, { 18555, 10, -4 }, { 2931, 10, -4 }, { -4748, 10, -4 }, { 32214, 10, -4 }, { 3603, 10, -3 }, { 24392, 10, -4 }, { 2811, 10, -3 }, { -6033, 10, -4 }, { -13711, 10, -4 }, { -14354, 10, -4 }, { 31514, 10, -4 }, { 27584, 10, -4 }, { -18011, 10, -4 }, { -8857, 10, -4 }, { 802, 10, -3 }, { -30943, 10, -4 }, { 40631, 10, -4 }, { 33233, 10, -4 }, { -10669, 10, -4 }, { -4513, 10, -4 }, { 46722, 10, -4 }, { 36679, 10, -4 }, { -652, 10, -4 }, { 1821, 10, -4 }, { 49111, 10, -4 }, { 37538, 10, -4 }, { 10927, 10, -4 }, { 9442, 10, -4 }, { 809, 10, -3 }, { -435, 10, -3 }, { 29051, 10, -4 }, { 40648, 10, -4 }, { 199, 10, -2 }, { 31111, 10, -4 }, { -6431, 10, -4 }, { -18871, 10, -4 }, { -19911, 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 { 4, 5, 7, 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, 30, 31, 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, 54, 54, 55, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 76, 76, 77, 77, 78, 79, 80, 81, 84, 85 }, aid2 { 15, 16, 35, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 78, 79, 80, 81, 82, 83, 84, 85, 82, 83, 86, 86 } } } } } }, 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 { 473, 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 830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C400820000200200 08880120648808203280919180200060800008C8071888C08FC000020000100000800004000020 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/C84H27NO/c86-19-80-17-7-5-9-21-14-12-20(13-15-21)8- 4-6-16-79(18-85-22-10-2-1-3-11-22)81-71-57-47-36-27-23-24-26-31-25(23)32-29-34 (27)42(47)53-45-38(29)49-40(32)51-44(31)52-41-33(26)30-35-28(24)37(36)48-43(35 )54-46-39(30)50(41)64-68-56(46)66(62(54)72(81)58(48)57)76-70-69-75(82(76,79)81 )65(61(53)71)55(45)67-63(49)73-59(51)60(52)74(64)84(80,78(68)70)83(73,80)77(67 )69/h1-3,10-15,18-19H,4-9,16-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "WXTOZTCENOKOEA-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 { 169, 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 { 1065209264, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C84H27NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 106611928, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%1 2=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11% 11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C%1 0=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%1 2=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11% 11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C%1 0=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1" }, { 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 { 1065209264, 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 } }