PC-Compound ::= { id { id cid 16155015 }, 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 }, 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, 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, 3, 4, 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, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 83, 83, 83, 84, 84, 84, 85, 85, 86, 87, 87, 88, 88, 89, 89, 90 }, aid2 { 81, 83, 82, 84, 19, 25, 71, 20, 26, 72, 7, 9, 11, 19, 8, 10, 12, 20, 13, 15, 25, 14, 16, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 69, 91, 70, 92, 31, 32, 27, 32, 28, 31, 93, 94, 95, 96, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 42, 43, 41, 44, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 55, 56, 56, 55, 57, 61, 58, 62, 63, 64, 65, 66, 61, 64, 62, 63, 67, 68, 65, 66, 67, 68, 68, 73, 74, 75, 76, 97, 98, 99, 100, 101, 102, 77, 103, 78, 104, 79, 105, 80, 106, 81, 107, 81, 108, 82, 109, 82, 110, 85, 111, 112, 86, 113, 114, 86, 87, 88, 89, 115, 90, 116, 90, 117, 118 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 5, bottom 69, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 70, bottom 6, below 92, parity counterclockwise, 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 }, conformers { { x { { 136152, 10, -4 }, { 97523, 10, -4 }, { 123833, 10, -4 }, { 77798, 10, -4 }, { 110386, 10, -4 }, { 70729, 10, -4 }, { 118243, 10, -4 }, { 62068, 10, -4 }, { 102749, 10, -4 }, { 79389, 10, -4 }, { 104751, 10, -4 }, { 70889, 10, -4 }, { 8398, 10, -3 }, { 62068, 10, -4 }, { 118262, 10, -4 }, { 52968, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 11384, 10, -3 }, { 83211, 10, -4 }, { 97389, 10, -4 }, { 8077, 10, -3 }, { 99229, 10, -4 }, { 79389, 10, -4 }, { 126554, 10, -4 }, { 62997, 10, -4 }, { 77114, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 61909, 10, -4 }, { 88328, 10, -4 }, { 82552, 10, -4 }, { 112329, 10, -4 }, { 52888, 10, -4 }, { 65085, 10, -4 }, { 52968, 10, -4 }, { 113273, 10, -4 }, { 471, 10, -2 }, { 84316, 10, -4 }, { 74725, 10, -4 }, { 6709, 10, -3 }, { 70889, 10, -4 }, { 92364, 10, -4 }, { 64681, 10, -4 }, { 110142, 10, -4 }, { 42579, 10, -4 }, { 56546, 10, -4 }, { 52888, 10, -4 }, { 77012, 10, -4 }, { 44894, 10, -4 }, { 56651, 10, -4 }, { 61909, 10, -4 }, { 114412, 10, -4 }, { 37953, 10, -4 }, { 66858, 10, -4 }, { 47986, 10, -4 }, { 99388, 10, -4 }, { 35945, 10, -4 }, { 36743, 10, -4 }, { 42754, 10, -4 }, { 2, 10, 0 }, { 35156, 10, -4 }, { 56906, 10, -4 }, { 27112, 10, -4 }, { 46696, 10, -4 }, { 27387, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 122852, 10, -4 }, { 8011, 10, -3 }, { 130019, 10, -4 }, { 82798, 10, -4 }, { 123586, 10, -4 }, { 130273, 10, -4 }, { 87381, 10, -4 }, { 80169, 10, -4 }, { 128791, 10, -4 }, { 135279, 10, -4 }, { 9072, 10, -3 }, { 8338, 10, -3 }, { 137315, 10, -4 }, { 89387, 10, -4 }, { 131922, 10, -4 }, { 106882, 10, -4 }, { 125094, 10, -4 }, { 116426, 10, -4 }, { 133421, 10, -4 }, { 115485, 10, -4 }, { 13271, 10, -3 }, { 123682, 10, -4 }, { 116777, 10, -4 }, { 90294, 10, -4 }, { 132311, 10, -4 }, { 129445, 10, -4 }, { 6249, 10, -3 }, { 56797, 10, -4 }, { 125147, 10, -4 }, { 133854, 10, -4 }, { 13489, 10, -3 }, { 88168, 10, -4 }, { 85898, 10, -4 }, { 77429, 10, -4 }, { 117683, 10, -4 }, { 134951, 10, -4 }, { 92573, 10, -4 }, { 74062, 10, -4 }, { 124409, 10, -4 }, { 141035, 10, -4 }, { 96887, 10, -4 }, { 77965, 10, -4 }, { 138116, 10, -4 }, { 126889, 10, -4 }, { 109973, 10, -4 }, { 107239, 10, -4 }, { 138987, 10, -4 }, { 109857, 10, -4 }, { 137832, 10, -4 }, { 123169, 10, -4 } }, y { { 35097, 10, -4 }, { 53508, 10, -4 }, { -1033, 10, -4 }, { 27145, 10, -4 }, { 7966, 10, -4 }, { 4901, 10, -4 }, { 14151, 10, -4 }, { 9901, 10, -4 }, { 883, 10, -4 }, { 9901, 10, -4 }, { 2756, 10, -3 }, { -5514, 10, -4 }, { -25843, 10, -4 }, { 19901, 10, -4 }, { 26089, 10, -4 }, { 4832, 10, -4 }, { 9693, 10, -4 }, { 4554, 10, -4 }, { -1418, 10, -4 }, { 1318, 10, -3 }, { 20109, 10, -4 }, { -6586, 10, -4 }, { -8809, 10, -4 }, { 19901, 10, -4 }, { 859, 10, -3 }, { 2485, 10, -3 }, { -34297, 10, -4 }, { 24901, 10, -4 }, { 37746, 10, -4 }, { -10792, 10, -4 }, { 25247, 10, -4 }, { -16908, 10, -4 }, { 34717, 10, -4 }, { -5584, 10, -4 }, { -48166, 10, -4 }, { 24969, 10, -4 }, { -70286, 10, -4 }, { 16948, 10, -4 }, { 3434, 10, -3 }, { -23869, 10, -4 }, { -31034, 10, -4 }, { 35316, 10, -4 }, { 41044, 10, -4 }, { -20893, 10, -4 }, { 4503, 10, -3 }, { -5821, 10, -4 }, { -42247, 10, -4 }, { 35385, 10, -4 }, { 51438, 10, -4 }, { -15976, 10, -4 }, { -31858, 10, -4 }, { 40593, 10, -4 }, { -44039, 10, -4 }, { 12188, 10, -4 }, { 4964, 10, -3 }, { -2598, 10, -3 }, { 46748, 10, -4 }, { 2074, 10, -4 }, { -19995, 10, -4 }, { 38035, 10, -4 }, { 493, 10, -3 }, { 30825, 10, -4 }, { 52712, 10, -4 }, { -1355, 10, -3 }, { 55036, 10, -4 }, { -3397, 10, -4 }, { 50472, 10, -4 }, { 21466, 10, -4 }, { 1897, 10, -4 }, { 22267, 10, -4 }, { -889, 10, -3 }, { 35806, 10, -4 }, { 11852, 10, -4 }, { 7989, 10, -4 }, { 29107, 10, -4 }, { 31869, 10, -4 }, { 2037, 10, -3 }, { 16183, 10, -4 }, { 38515, 10, -4 }, { 40918, 10, -4 }, { 25566, 10, -4 }, { 48408, 10, -4 }, { 43717, 10, -4 }, { 55651, 10, -4 }, { 50468, 10, -4 }, { 54598, 10, -4 }, { 56007, 10, -4 }, { 64556, 10, -4 }, { 65984, 10, -4 }, { 70286, 10, -4 }, { -9395, 10, -4 }, { 17878, 10, -4 }, { 6289, 10, -4 }, { 14075, 10, -4 }, { 31029, 10, -4 }, { 24788, 10, -4 }, { -12725, 10, -4 }, { -13762, 10, -4 }, { -5055, 10, -4 }, { 32706, 10, -4 }, { 41175, 10, -4 }, { 38906, 10, -4 }, { 1375, 10, -3 }, { 392, 10, -3 }, { 25717, 10, -4 }, { 32939, 10, -4 }, { 24757, 10, -4 }, { 13877, 10, -4 }, { 37874, 10, -4 }, { 43936, 10, -4 }, { 43992, 10, -4 }, { 40096, 10, -4 }, { 61026, 10, -4 }, { 49461, 10, -4 }, { 53275, 10, -4 }, { 67158, 10, -4 }, { 69477, 10, -4 }, { 76465, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 69, 69, 70, 70, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 87, 88, 89 }, aid2 { 11, 12, 25, 26, 17, 23, 18, 24, 21, 29, 22, 30, 27, 35, 28, 36, 33, 37, 34, 38, 18, 21, 22, 91, 92, 31, 32, 27, 32, 28, 31, 41, 42, 33, 43, 34, 44, 39, 40, 45, 46, 37, 47, 38, 48, 53, 54, 42, 43, 41, 44, 51, 52, 49, 50, 49, 57, 50, 58, 51, 59, 52, 60, 55, 56, 56, 55, 57, 61, 58, 62, 63, 64, 65, 66, 61, 64, 62, 63, 67, 68, 65, 66, 67, 68, 68, 73, 74, 75, 76, 77, 78, 79, 80, 81, 81, 82, 82, 86, 87, 88, 89, 90, 90 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 357, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07F30000000000000000000000000000001E3C60C183060C1 830000000058015400001E00000000000E2CE198063206C3000400800220420000820800202000 0888000E0C880C262284B11B863828E4C01188A807D0D0E30FE000020000100000C00004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-3 9-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)3 7(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-5 6-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)20-9-13-24( 14-10-20)90-16-22-6-4-3-5-21(22)15-89-23-11-7-19(8-12-23)81(87)85(79,83)77(69) 65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82+,83?,84?,85?,86?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NQKOOPCSDXHEHE-NJFPBKJXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 186, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1120215078, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C86H28N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 112115472, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C 4C22C1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)C1C7%10C%14=C%15C%16=C%17C%18=C %19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C% 15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C 4C22[C@H]1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)[C@H]1C7%10C%14=C%15C%16=C% 17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C 5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 249, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1120215078, 10, -6 } } }, count { heavy-atom 90, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }