PC-Compound ::= { id { id cid 16155130 }, 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 }, 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, 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 } }, 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, 29, 30, 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, 54, 55, 55, 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, 76, 77, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 85, 85, 86, 86, 87, 88 }, aid2 { 36, 35, 73, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 54, 89, 90, 37, 38, 59, 91, 92, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 93, 94, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 71, 95, 96, 56, 65, 66, 60, 62, 61, 63, 72, 97, 98, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 99, 100, 75, 101, 102, 78, 79, 76, 103, 104, 77, 105, 106, 80, 107, 108, 81, 109, 110, 82, 111, 83, 112, 85, 86, 87, 88, 84, 113, 84, 114, 115, 87, 116, 88, 117, 118, 119 }, 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, 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, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 26, 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, 112, 113, 114, 115, 116, 117, 118, 119 }, conformers { { x { { 100967, 10, -4 }, { 48524, 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 }, { 67126, 10, -4 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 103654, 10, -4 }, { 82228, 10, -4 }, { 48558, 10, -4 }, { 63367, 10, -4 }, { 54346, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 98192, 10, -4 }, { 78011, 10, -4 }, { 58524, 10, -4 }, { 93151, 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 }, { 73018, 10, -4 }, { 88983, 10, -4 }, { 79498, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 111798, 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 }, { 80693, 10, -4 }, { 118376, 10, -4 }, { 43524, 10, -4 }, { 89487, 10, -4 }, { 12282, 10, -3 }, { 9864, 10, -3 }, { 124745, 10, -4 }, { 48524, 10, -4 }, { 33524, 10, -4 }, { 107363, 10, -4 }, { 123986, 10, -4 }, { 43524, 10, -4 }, { 28524, 10, -4 }, { 33524, 10, -4 }, { 114903, 10, -4 }, { 108145, 10, -4 }, { 120608, 10, -4 }, { 114402, 10, -4 }, { 60927, 10, -4 }, { 72406, 10, -4 }, { 108509, 10, -4 }, { 101664, 10, -4 }, { 61624, 10, -4 }, { 87379, 10, -4 }, { 6705, 10, -3 }, { 77125, 10, -4 }, { 117564, 10, -4 }, { 108188, 10, -4 }, { 7547, 10, -3 }, { 83273, 10, -4 }, { 124556, 10, -4 }, { 113457, 10, -4 }, { 8546, 10, -3 }, { 90316, 10, -4 }, { 128879, 10, -4 }, { 117016, 10, -4 }, { 96157, 10, -4 }, { 97648, 10, -4 }, { 130161, 10, -4 }, { 118558, 10, -4 }, { 54724, 10, -4 }, { 30424, 10, -4 }, { 46624, 10, -4 }, { 22324, 10, -4 }, { 30424, 10, -4 }, { 119131, 10, -4 }, { 102377, 10, -4 }, { 125972, 10, -4 }, { 110899, 10, -4 } }, y { { 38269, 10, -4 }, { -25574, 10, -4 }, { 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 }, { -25329, 10, -4 }, { 10751, 10, -4 }, { 3283, 10, -3 }, { 2051, 10, -3 }, { -23395, 10, -4 }, { 139, 10, -4 }, { -27602, 10, -4 }, { -22393, 10, -4 }, { -7117, 10, -4 }, { 18576, 10, -4 }, { 29829, 10, -4 }, { 44775, 10, -4 }, { -25574, 10, -4 }, { 3203, 10, -3 }, { -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 }, { -32335, 10, -4 }, { 47373, 10, -4 }, { 51106, 10, -4 }, { -51106, 10, -4 }, { 4656, 10, -4 }, { 1633, 10, -3 }, { -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 }, { -37325, 10, -4 }, { 9964, 10, -4 }, { -16913, 10, -4 }, { -3987, 10, -3 }, { 196, 10, -3 }, { -39749, 10, -4 }, { -699, 10, -3 }, { -8253, 10, -4 }, { -16913, 10, -4 }, { -36972, 10, -4 }, { -16112, 10, -4 }, { 407, 10, -4 }, { -8253, 10, -4 }, { 407, 10, -4 }, { -3178, 10, -3 }, { -26962, 10, -4 }, { -24621, 10, -4 }, { -19109, 10, -4 }, { -252, 10, -2 }, { -22079, 10, -4 }, { 24367, 10, -4 }, { 14638, 10, -4 }, { -30943, 10, -4 }, { 34293, 10, -4 }, { -34013, 10, -4 }, { -2769, 10, -3 }, { 18609, 10, -4 }, { 1129, 10, -3 }, { -40666, 10, -4 }, { -31688, 10, -4 }, { 10468, 10, -4 }, { 619, 10, -3 }, { -44584, 10, -4 }, { -33726, 10, -4 }, { 647, 10, -4 }, { -22, 10, -3 }, { -4543, 10, -3 }, { -33628, 10, -4 }, { -10007, 10, -4 }, { -7389, 10, -4 }, { -8253, 10, -4 }, { -22283, 10, -4 }, { 5776, 10, -4 }, { -8253, 10, -4 }, { 5776, 10, -4 }, { -36314, 10, -4 }, { -24689, 10, -4 }, { -2773, 10, -3 }, { -13994, 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, 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, 24, 25, 27, 28, 29, 29, 30, 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, 55, 55, 56, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 78, 79, 80, 80, 81, 81, 82, 83, 85, 86 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 29, 28, 30, 24, 33, 25, 34, 24, 31, 25, 32, 27, 31, 28, 32, 37, 38, 41, 42, 30, 43, 44, 39, 40, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 55, 50, 56, 57, 58, 60, 61, 62, 63, 64, 56, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 78, 79, 82, 83, 85, 86, 87, 88, 84, 84, 87, 88 } } } } } }, 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 { 477, 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/C86H31NO/c88-21-82-19-9-3-5-11-23-16-14-22(15-17-23 )10-4-2-8-18-81(20-87-24-12-6-1-7-13-24)83-73-59-53-42-34-27-25-26-28-33(27)46 (53)54-43-35(28)32-37-30(26)39-38-29(25)36-31(34)40-47-55-44(36)49(38)61-62-50 (39)45(37)56-48-41(32)52(43)64-68-58(48)70-66(56)76(62)85(82)75(61)65(55)69-57 (47)67(63(73)51(40)42)77(83)71-72(80(70)86(82,85)79(69)71)78(68)84(81,83)74(64 )60(54)59/h1,6-7,12-17,20-21H,2-5,8-11,18-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UMSRSWJFUXDGOR-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 { 18, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1093240565, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C86H31NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 109417244, 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=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C %15C%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(CC1)C=NC1=CC=CC=C1)C1=C%15C 9=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 "C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C %15C%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(CC1)C=NC1=CC=CC=C1)C1=C%15C 9=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 { 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 { 1093240565, 10, -6 } } }, count { heavy-atom 88, 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 } }