PC-Compound ::= { id { id cid 16146229 }, 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, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165 }, element { zn, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, 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 }, charge { { aid 1, value 2 }, { aid 16, value -1 }, { aid 17, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 50, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 96, 97, 98, 98, 99, 100, 100, 101, 101, 102, 103 }, aid2 { 16, 17, 22, 23, 46, 52, 47, 53, 48, 55, 49, 54, 56, 60, 57, 61, 58, 62, 59, 63, 20, 22, 26, 21, 23, 27, 20, 23, 28, 21, 22, 29, 80, 81, 82, 83, 89, 91, 88, 90, 21, 24, 25, 35, 37, 34, 36, 31, 104, 105, 30, 106, 107, 33, 108, 109, 32, 110, 111, 32, 39, 33, 38, 41, 40, 42, 112, 43, 113, 45, 114, 44, 115, 46, 117, 47, 116, 49, 119, 48, 118, 51, 120, 50, 121, 50, 123, 51, 122, 49, 48, 124, 125, 56, 128, 129, 57, 126, 127, 58, 132, 133, 59, 130, 131, 136, 137, 134, 135, 140, 141, 138, 139, 64, 69, 65, 68, 66, 71, 67, 70, 73, 77, 72, 76, 75, 79, 74, 78, 85, 143, 84, 142, 87, 145, 86, 144, 80, 89, 81, 88, 82, 91, 83, 90, 93, 146, 92, 147, 95, 148, 94, 149, 96, 97, 98, 99, 92, 150, 93, 151, 94, 152, 95, 153, 100, 101, 102, 103, 155, 154, 157, 156, 97, 159, 158, 99, 161, 160, 102, 163, 103, 162, 165, 164 }, order { complex, complex, 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, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, 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, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165 }, conformers { { x { { 35, 10, -1 }, { 105, 10, -1 }, { 7778, 10, -4 }, { 58333, 10, -4 }, { 875, 10, -2 }, { 128333, 10, -4 }, { 175, 10, -2 }, { 525, 10, -2 }, { 875, 10, -2 }, { 175, 10, -2 }, { 1225, 10, -2 }, { 35, 10, -1 }, { 81667, 10, -4 }, { 11667, 10, -4 }, { 105, 10, -1 }, { 35, 10, -1 }, { 105, 10, -1 }, { 125, 10, -1 }, { 55, 10, -1 }, { 175, 10, -2 }, { 875, 10, -2 }, { 7, 10, 0 }, { 6364, 10, -4 }, { 35, 10, -1 }, { 105, 10, -1 }, { 525, 10, -2 }, { 82727, 10, -4 }, { 19091, 10, -4 }, { 1225, 10, -2 }, { 120909, 10, -4 }, { 58333, 10, -4 }, { 128333, 10, -4 }, { 57273, 10, -4 }, { 95454, 10, -4 }, { 31818, 10, -4 }, { 108182, 10, -4 }, { 44546, 10, -4 }, { 7, 10, 0 }, { 116667, 10, -4 }, { 54444, 10, -4 }, { 133636, 10, -4 }, { 85556, 10, -4 }, { 23333, 10, -4 }, { 38889, 10, -4 }, { 101111, 10, -4 }, { 7, 10, 0 }, { 105, 10, -1 }, { 132222, 10, -4 }, { 35, 10, -1 }, { 11667, 10, -4 }, { 81667, 10, -4 }, { 525, 10, -2 }, { 875, 10, -2 }, { 175, 10, -2 }, { 1225, 10, -2 }, { 525, 10, -2 }, { 875, 10, -2 }, { 175, 10, -2 }, { 1225, 10, -2 }, { 525, 10, -2 }, { 81667, 10, -4 }, { 11667, 10, -4 }, { 1225, 10, -2 }, { 35, 10, -1 }, { 77, 10, -1 }, { 7, 10, -1 }, { 105, 10, -1 }, { 91, 10, -1 }, { 58333, 10, -4 }, { 128333, 10, -4 }, { 21, 10, -1 }, { 75833, 10, -4 }, { 35, 10, -1 }, { 105, 10, -1 }, { 5833, 10, -4 }, { 875, 10, -2 }, { 49, 10, -1 }, { 119, 10, -1 }, { 175, 10, -2 }, { 75, 10, -1 }, { 40833, 10, -4 }, { 110833, 10, -4 }, { 5, 10, -1 }, { 63, 10, -1 }, { 99167, 10, -4 }, { 29167, 10, -4 }, { 133, 10, -1 }, { 525, 10, -2 }, { 85, 10, -1 }, { 15, 10, -1 }, { 1225, 10, -2 }, { 64167, 10, -4 }, { 95, 10, -1 }, { 25, 10, -1 }, { 134167, 10, -4 }, { 875, 10, -2 }, { 45, 10, -1 }, { 115, 10, -1 }, { 175, 10, -2 }, { 65, 10, -1 }, { 1225, 10, -2 }, { 525, 10, -2 }, { 135, 10, -1 }, { 68882, 10, -4 }, { 38571, 10, -4 }, { 66333, 10, -4 }, { 8205, 10, -3 }, { 3179, 10, -4 }, { 20654, 10, -4 }, { 138822, 10, -4 }, { 108202, 10, -4 }, { 80897, 10, -4 }, { 47626, 10, -4 }, { 124398, 10, -4 }, { 6088, 10, -3 }, { 132106, 10, -4 }, { 85962, 10, -4 }, { 149898, 10, -4 }, { 69189, 10, -4 }, { 6999, 10, -3 }, { 38323, 10, -4 }, { 114746, 10, -4 }, { 52768, 10, -4 }, { 1708, 10, -4 }, { 74307, 10, -4 }, { 101698, 10, -4 }, { 71105, 10, -4 }, { 39812, 10, -4 }, { 68774, 10, -4 }, { 110253, 10, -4 }, { 138704, 10, -4 }, { 31698, 10, -4 }, { 1105, 10, -4 }, { 101698, 10, -4 }, { 71105, 10, -4 }, { 66698, 10, -4 }, { 36105, 10, -4 }, { 136698, 10, -4 }, { 106105, 10, -4 }, { 31698, 10, -4 }, { 1105, 10, -4 }, { 74176, 10, -4 }, { 106138, 10, -4 }, { 35625, 10, -4 }, { 14423, 10, -3 }, { 10243, 10, -3 }, { 62237, 10, -4 }, { 106221, 10, -4 }, { 32062, 10, -4 }, { 79271, 10, -4 }, { 115548, 10, -4 }, { 45429, 10, -4 }, { 14922, 10, -3 }, { 95886, 10, -4 }, { 69627, 10, -4 }, { 140599, 10, -4 }, { 2681, 10, -3 }, { 32553, 10, -4 }, { 100588, 10, -4 }, { 113, 10, -2 }, { 128922, 10, -4 }, { 127047, 10, -4 }, { 81294, 10, -4 }, { 151372, 10, -4 }, { 57282, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { -1235, 10, -2 }, { -138, 10, -1 }, { -158, 10, -1 }, { -1415, 10, -2 }, { -1635, 10, -2 }, { -2015, 10, -2 }, { -218, 10, -1 }, { -2235, 10, -2 }, { -2, 10, 1 }, { -435, 10, -2 }, { -8, 10, 0 }, { -835, 10, -2 }, { -415, 10, -2 }, { -3, 10, 1 }, { -298, 10, -1 }, { -3035, 10, -2 }, { -3015, 10, -2 }, { -635, 10, -2 }, { -58, 10, -1 }, { -235, 10, -2 }, { -1035, 10, -2 }, { -815, 10, -2 }, { -835, 10, -2 }, { -615, 10, -2 }, { -98, 10, -1 }, { -1015, 10, -2 }, { -6, 10, 0 }, { -1015, 10, -2 }, { -78, 10, -1 }, { -815, 10, -2 }, { -1035, 10, -2 }, { -1, 10, 1 }, { -98, 10, -1 }, { -1035, 10, -2 }, { -1, 10, 1 }, { -1015, 10, -2 }, { -12, 10, 0 }, { -12, 10, 0 }, { -98, 10, -1 }, { -1215, 10, -2 }, { -1215, 10, -2 }, { -118, 10, -1 }, { -118, 10, -1 }, { -1235, 10, -2 }, { -1435, 10, -2 }, { -1235, 10, -2 }, { -1415, 10, -2 }, { -1435, 10, -2 }, { -14, 10, 0 }, { -1615, 10, -2 }, { -178, 10, -1 }, { -1835, 10, -2 }, { -16, 10, 0 }, { -1815, 10, -2 }, { -198, 10, -1 }, { -2035, 10, -2 }, { -18, 10, 0 }, { -2215, 10, -2 }, { -24, 10, 0 }, { -2435, 10, -2 }, { -22, 10, 0 }, { -2415, 10, -2 }, { -2615, 10, -2 }, { -2635, 10, -2 }, { -2435, 10, -2 }, { -258, 10, -1 }, { -238, 10, -1 }, { -2415, 10, -2 }, { -2615, 10, -2 }, { -278, 10, -1 }, { -258, 10, -1 }, { -26, 10, 0 }, { -2835, 10, -2 }, { -28, 10, 0 }, { -26, 10, 0 }, { -2635, 10, -2 }, { -2815, 10, -2 }, { -3, 10, 1 }, { -28, 10, 0 }, { -2815, 10, -2 }, { -3035, 10, -2 }, { -2635, 10, -2 }, { -2835, 10, -2 }, { -278, 10, -1 }, { -2615, 10, -2 }, { -2835, 10, -2 }, { -3035, 10, -2 }, { -3015, 10, -2 }, { -278, 10, -1 }, { -2815, 10, -2 }, { -3015, 10, -2 }, { -298, 10, -1 }, { -28, 10, 0 }, { -318, 10, -1 }, { -3035, 10, -2 }, { -3, 10, 1 }, { -3235, 10, -2 }, { -298, 10, -1 }, { -32, 10, 0 }, { -3215, 10, -2 }, { -3015, 10, -2 }, { -62155, 10, -4 }, { -70147, 10, -4 }, { -98144, 10, -4 }, { -114381, 10, -4 }, { -105451, 10, -4 }, { -11782, 10, -3 }, { -61546, 10, -4 }, { -68022, 10, -4 }, { -92459, 10, -4 }, { -102349, 10, -4 }, { -105917, 10, -4 }, { -98593, 10, -4 }, { -125516, 10, -4 }, { -97756, 10, -4 }, { -95911, 10, -4 }, { -127168, 10, -4 }, { -116353, 10, -4 }, { -128141, 10, -4 }, { -127105, 10, -4 }, { -126726, 10, -4 }, { -156524, 10, -4 }, { -15465, 10, -3 }, { -186197, 10, -4 }, { -178, 10, -1 }, { -151117, 10, -4 }, { -16349, 10, -3 }, { -149101, 10, -4 }, { -162494, 10, -4 }, { -191697, 10, -4 }, { -1835, 10, -2 }, { -206197, 10, -4 }, { -198, 10, -1 }, { -189697, 10, -4 }, { -1815, 10, -2 }, { -188197, 10, -4 }, { -18, 10, 0 }, { -211697, 10, -4 }, { -2035, 10, -2 }, { -233779, 10, -4 }, { -251704, 10, -4 }, { -25409, 10, -3 }, { -23749, 10, -3 }, { -273226, 10, -4 }, { -250327, 10, -4 }, { -273771, 10, -4 }, { -273968, 10, -4 }, { -261491, 10, -4 }, { -282824, 10, -4 }, { -275922, 10, -4 }, { -259113, 10, -4 }, { -317871, 10, -4 }, { -296959, 10, -4 }, { -295081, 10, -4 }, { -314295, 10, -4 }, { -314171, 10, -4 }, { -327874, 10, -4 }, { -338677, 10, -4 }, { -308658, 10, -4 }, { -335752, 10, -4 }, { -296179, 10, -4 }, { -302363, 10, -4 }, { -337182, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 16, 16, 17, 17, 18, 18, 19, 19, 24, 24, 25, 25, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 60, 60, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 96, 98 }, aid2 { 80, 81, 82, 83, 89, 91, 88, 90, 35, 37, 34, 36, 32, 39, 33, 38, 41, 40, 42, 43, 45, 44, 46, 47, 49, 48, 51, 50, 50, 51, 49, 48, 64, 69, 65, 68, 66, 71, 67, 70, 77, 76, 79, 78, 85, 84, 87, 86, 80, 89, 81, 88, 82, 91, 83, 90, 93, 92, 95, 94, 96, 97, 98, 99, 92, 93, 94, 95, 97, 99 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 312, 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 14 }, { 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 2 }, { 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 '00000371F07FFC00000000020000000000000000000162C588103060C1 83058B000000B1D400001E00000000000C0CE19E06318693081400A80324625400828820212220 0898203EEC988D66E2C4B19B96382AECC713CAE807B0D0F20EA000010000184000400002000030 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C84H62N8O10.Zn/c93-81-89-47-51-43-73-74-44-52(51)48 -90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90 )55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(5 9-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95 -35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96- 36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "KCDLDRLPKAQSHX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1406388032, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C84H62N8O10Zn" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 140881868, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2) C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6= CC=CC=C6OCCO3)C3=CC=C2[N-]3)C=C5)C2=CC=CC=C2O1)[N-]4)C1=CC=CC=C1OCCO8.[Zn+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2) C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6= CC=CC=C6OCCO3)C3=CC=C2[N-]3)C=C5)C2=CC=CC=C2O1)[N-]4)C1=CC=CC=C1OCCO8.[Zn+2]" }, { 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 { 148, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1406388032, 10, -6 } } }, count { heavy-atom 103, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }