PC-Compound ::= { id { id cid 16151567 }, 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, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 45, 50, 50, 51, 51, 52, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 67, 68, 69, 70, 70, 71, 72, 73, 74, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 90, 91, 92, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101 }, aid2 { 46, 76, 47, 77, 48, 78, 49, 79, 46, 47, 48, 49, 90, 91, 94, 12, 14, 16, 20, 13, 15, 17, 21, 14, 18, 22, 15, 19, 23, 46, 48, 47, 49, 24, 26, 25, 27, 28, 33, 29, 34, 30, 35, 31, 36, 37, 39, 38, 40, 25, 28, 29, 27, 30, 31, 32, 32, 41, 42, 43, 37, 44, 38, 45, 39, 50, 40, 51, 56, 57, 54, 55, 42, 52, 53, 44, 45, 58, 59, 52, 60, 53, 61, 62, 62, 60, 63, 61, 64, 63, 65, 64, 66, 59, 65, 66, 68, 69, 67, 72, 73, 70, 71, 68, 69, 74, 75, 71, 72, 73, 74, 75, 75, 80, 102, 103, 81, 104, 105, 82, 106, 107, 83, 108, 109, 110, 111, 112, 113, 114, 115, 84, 86, 85, 87, 88, 116, 89, 117, 92, 118, 93, 119, 89, 90, 91, 92, 93, 120, 121, 95, 122, 123, 96, 124, 125, 97, 126, 127, 98, 128, 129, 99, 130, 131, 100, 132, 133, 101, 134, 135, 136, 137, 138 }, order { single, single, single, single, single, single, single, single, double, double, double, double, 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, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 12, top 14, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 13, top 15, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 46, bottom 12, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 47, below 49, parity clockwise, 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, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138 }, conformers { { x { { 113992, 10, -4 }, { 47066, 10, -4 }, { 123911, 10, -4 }, { 72032, 10, -4 }, { 126058, 10, -4 }, { 62066, 10, -4 }, { 127159, 10, -4 }, { 57358, 10, -4 }, { 121905, 10, -4 }, { 104751, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 62068, 10, -4 }, { 112355, 10, -4 }, { 62066, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 92364, 10, -4 }, { 62068, 10, -4 }, { 111847, 10, -4 }, { 70889, 10, -4 }, { 112015, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 107856, 10, -4 }, { 8077, 10, -3 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 52968, 10, -4 }, { 120775, 10, -4 }, { 61909, 10, -4 }, { 106967, 10, -4 }, { 471, 10, -2 }, { 120856, 10, -4 }, { 52888, 10, -4 }, { 99229, 10, -4 }, { 82552, 10, -4 }, { 61909, 10, -4 }, { 66858, 10, -4 }, { 52888, 10, -4 }, { 117382, 10, -4 }, { 57066, 10, -4 }, { 119244, 10, -4 }, { 65856, 10, -4 }, { 116544, 10, -4 }, { 64681, 10, -4 }, { 77114, 10, -4 }, { 74725, 10, -4 }, { 128098, 10, -4 }, { 42579, 10, -4 }, { 97053, 10, -4 }, { 37953, 10, -4 }, { 56906, 10, -4 }, { 42754, 10, -4 }, { 65085, 10, -4 }, { 44894, 10, -4 }, { 6709, 10, -3 }, { 125461, 10, -4 }, { 35945, 10, -4 }, { 86748, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 56546, 10, -4 }, { 47986, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 2, 10, 0 }, { 27387, 10, -4 }, { 36743, 10, -4 }, { 27112, 10, -4 }, { 120444, 10, -4 }, { 42066, 10, -4 }, { 125952, 10, -4 }, { 80062, 10, -4 }, { 117054, 10, -4 }, { 47066, 10, -4 }, { 125191, 10, -4 }, { 89252, 10, -4 }, { 121693, 10, -4 }, { 98809, 10, -4 }, { 13334, 10, -3 }, { 93899, 10, -4 }, { 115761, 10, -4 }, { 107907, 10, -4 }, { 124682, 10, -4 }, { 112018, 10, -4 }, { 133097, 10, -4 }, { 103618, 10, -4 }, { 128187, 10, -4 }, { 138066, 10, -4 }, { 144348, 10, -4 }, { 154228, 10, -4 }, { 16051, 10, -3 }, { 170389, 10, -4 }, { 176671, 10, -4 }, { 18655, 10, -3 }, { 124414, 10, -4 }, { 125824, 10, -4 }, { 37316, 10, -4 }, { 37316, 10, -4 }, { 131378, 10, -4 }, { 119766, 10, -4 }, { 7485, 10, -3 }, { 82623, 10, -4 }, { 122887, 10, -4 }, { 114952, 10, -4 }, { 111221, 10, -4 }, { 52435, 10, -4 }, { 50166, 10, -4 }, { 41697, 10, -4 }, { 127067, 10, -4 }, { 99821, 10, -4 }, { 13886, 10, -3 }, { 90038, 10, -4 }, { 138471, 10, -4 }, { 104621, 10, -4 }, { 12276, 10, -3 }, { 130197, 10, -4 }, { 143493, 10, -4 }, { 136056, 10, -4 }, { 138922, 10, -4 }, { 146359, 10, -4 }, { 159654, 10, -4 }, { 152217, 10, -4 }, { 155083, 10, -4 }, { 16252, 10, -3 }, { 175816, 10, -4 }, { 168379, 10, -4 }, { 171244, 10, -4 }, { 178682, 10, -4 }, { 187512, 10, -4 }, { 192675, 10, -4 }, { 185589, 10, -4 } }, y { { 45724, 10, -4 }, { -15863, 10, -4 }, { 12706, 10, -4 }, { -23272, 10, -4 }, { 41289, 10, -4 }, { -24524, 10, -4 }, { 27159, 10, -4 }, { -21248, 10, -4 }, { -36303, 10, -4 }, { 20461, 10, -4 }, { -2199, 10, -4 }, { 30646, 10, -4 }, { 2801, 10, -4 }, { 27672, 10, -4 }, { -7203, 10, -4 }, { 1301, 10, -3 }, { 2801, 10, -4 }, { 33945, 10, -4 }, { 12801, 10, -4 }, { 12753, 10, -4 }, { -12614, 10, -4 }, { 34883, 10, -4 }, { -2267, 10, -4 }, { 18148, 10, -4 }, { 12801, 10, -4 }, { 2593, 10, -4 }, { -2545, 10, -4 }, { 2724, 10, -3 }, { 17801, 10, -4 }, { 3065, 10, -4 }, { -13685, 10, -4 }, { 28216, 10, -4 }, { 44339, 10, -4 }, { 1787, 10, -3 }, { 18454, 10, -4 }, { -17891, 10, -4 }, { 44046, 10, -4 }, { 9849, 10, -4 }, { 29047, 10, -4 }, { -12683, 10, -4 }, { -15909, 10, -4 }, { -24007, 10, -4 }, { 33494, 10, -4 }, { 4254, 10, -3 }, { 28286, 10, -4 }, { 36316, 10, -4 }, { -15863, 10, -4 }, { 21048, 10, -4 }, { -15978, 10, -4 }, { -6423, 10, -4 }, { -27992, 10, -4 }, { -41396, 10, -4 }, { -30968, 10, -4 }, { 36894, 10, -4 }, { -1292, 10, -3 }, { 46949, 10, -4 }, { 5088, 10, -4 }, { 45613, 10, -4 }, { 30936, 10, -4 }, { -55265, 10, -4 }, { -23075, 10, -4 }, { -38134, 10, -4 }, { 47242, 10, -4 }, { -5026, 10, -4 }, { 4767, 10, -3 }, { 23726, 10, -4 }, { -38958, 10, -4 }, { -49347, 10, -4 }, { -33079, 10, -4 }, { 43372, 10, -4 }, { 14366, 10, -4 }, { -217, 10, -3 }, { -10496, 10, -4 }, { -27095, 10, -4 }, { -20649, 10, -4 }, { 53364, 10, -4 }, { -7203, 10, -4 }, { 3369, 10, -4 }, { -28456, 10, -4 }, { 62772, 10, -4 }, { 1457, 10, -4 }, { -6159, 10, -4 }, { -31082, 10, -4 }, { -15054, 10, -4 }, { -30924, 10, -4 }, { -1174, 10, -3 }, { -39986, 10, -4 }, { -22548, 10, -4 }, { -27995, 10, -4 }, { -26788, 10, -4 }, { -37014, 10, -4 }, { -21615, 10, -4 }, { -42518, 10, -4 }, { -44083, 10, -4 }, { -42533, 10, -4 }, { -50313, 10, -4 }, { -48762, 10, -4 }, { -56542, 10, -4 }, { -54992, 10, -4 }, { -62772, 10, -4 }, { -61221, 10, -4 }, { 48602, 10, -4 }, { 56447, 10, -4 }, { -3218, 10, -4 }, { -11188, 10, -4 }, { 369, 10, -4 }, { 2949, 10, -4 }, { -31813, 10, -4 }, { -2281, 10, -3 }, { 64874, 10, -4 }, { 68605, 10, -4 }, { 6067, 10, -3 }, { -1643, 10, -4 }, { 6827, 10, -4 }, { 4557, 10, -4 }, { -18146, 10, -4 }, { -37041, 10, -4 }, { -8917, 10, -4 }, { -44837, 10, -4 }, { -24707, 10, -4 }, { -48637, 10, -4 }, { -47081, 10, -4 }, { -49948, 10, -4 }, { -39534, 10, -4 }, { -36668, 10, -4 }, { -53311, 10, -4 }, { -56178, 10, -4 }, { -45764, 10, -4 }, { -42897, 10, -4 }, { -59541, 10, -4 }, { -62407, 10, -4 }, { -51994, 10, -4 }, { -49127, 10, -4 }, { -6577, 10, -3 }, { -68637, 10, -4 }, { -67346, 10, -4 }, { -6026, 10, -3 }, { -55096, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 45, 50, 50, 51, 51, 52, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 67, 68, 69, 70, 70, 71, 72, 73, 74, 82, 82, 83, 83, 84, 85, 86, 87, 88, 88, 89, 90, 91 }, aid2 { 90, 91, 20, 21, 22, 23, 46, 47, 24, 26, 25, 27, 28, 33, 29, 34, 30, 35, 31, 36, 37, 39, 38, 40, 25, 28, 29, 27, 30, 31, 32, 32, 41, 42, 43, 37, 44, 38, 45, 39, 50, 40, 51, 56, 57, 54, 55, 42, 52, 53, 44, 45, 58, 59, 52, 60, 53, 61, 62, 62, 60, 63, 61, 64, 63, 65, 64, 66, 59, 65, 66, 68, 69, 67, 72, 73, 70, 71, 68, 69, 74, 75, 71, 72, 73, 74, 75, 75, 84, 86, 85, 87, 88, 89, 92, 93, 89, 90, 91, 92, 93 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 655, 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 8 }, { 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 13 }, { 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 '00000371F07E3C00000000000000000000001830000162040810306081 02040800005801FC00001E00000000000E08E19E0632C8F30C1400A80324F24C00828020210220 08D821386C980826F6C8B19986300865E001C8E80798D8F38F8800020000020000100004000004 0000000000000000'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/C92H37NO8/c1-4-7-8-9-10-11-16-93-25-14-12-21-17-23( 25)24-18-22(13-15-26(24)93)20-101-86(97)92(84(95)99-6-3)88-76-60-49-38-31-30-3 4-27-28-33-29-32(27)43-52-41(34)48-37(30)39-40(38)51-47-50(39)61-59(48)75-63(5 2)65-54(43)45-36(29)46-55-44(33)53(42(49)35(28)31)64(76)66(55)78-68-57(46)56(4 5)67-71-72(68)82(90(78,88)92)74-70(80(88)62(51)60)58(47)69-73(74)81(71)89(77(6 5)67)87(75,79(61)69)91(89,83(94)98-5-2)85(96)100-19-21/h12-15,17-18H,4-11,16,1 9-20H2,1-3H3/t87?,88?,89?,90?,91-,92+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZSCCUBLZELOQPX-LQMIIOESSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 189, 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 { 1283251917, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C92H37NO8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 128428008, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCN1C2=C3C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13 =C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23=C%14C %12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=C%16C% 12(C%15%10C%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%20C4=C%11C %19=C%17%13)C(=O)OCC)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCN1C2=C3C=C(COC(=O)[C@@]4(C56C47C8=C9C4=C%10C%11=C%12 C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23=C %14C%12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=C% 16C%12(C%15%10[C@]%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%20C 4=C%11C%19=C%17%13)C(=O)OCC)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 { 11, 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 { 1283251917, 10, -6 } } }, count { heavy-atom 101, 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 } }