PC-Compounds ::= { { id { id cid 22835058 }, 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 19, value -1 } } }, bonds { aid1 { 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, 80, 81, 81, 82, 82, 83, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 96, 97, 98, 98, 99, 99, 100, 101, 102, 102, 103 }, aid2 { 22, 23, 46, 52, 47, 53, 48, 54, 49, 55, 56, 60, 57, 61, 58, 62, 59, 63, 20, 22, 26, 21, 23, 27, 21, 22, 28, 20, 23, 29, 88, 89, 90, 93, 91, 92, 94, 95, 21, 24, 25, 34, 36, 35, 37, 30, 104, 105, 31, 106, 107, 32, 108, 109, 33, 110, 111, 33, 38, 32, 39, 40, 41, 42, 112, 43, 113, 44, 114, 45, 115, 46, 116, 47, 117, 48, 118, 49, 119, 50, 120, 51, 121, 50, 122, 51, 123, 49, 48, 124, 125, 56, 126, 127, 57, 128, 129, 58, 130, 131, 59, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 64, 68, 65, 69, 66, 70, 67, 71, 72, 76, 73, 77, 74, 78, 75, 79, 80, 142, 81, 143, 82, 144, 83, 145, 88, 90, 89, 91, 92, 94, 93, 95, 84, 146, 85, 147, 86, 148, 87, 149, 84, 150, 85, 151, 86, 152, 87, 153, 154, 155, 156, 157, 96, 97, 98, 99, 100, 101, 102, 103, 97, 158, 159, 101, 160, 100, 161, 162, 163, 103, 164, 165 }, order { 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, double, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, 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 { { 325, 10, -2 }, { 108333, 10, -4 }, { 70417, 10, -4 }, { 975, 10, -2 }, { 105625, 10, -4 }, { 121875, 10, -4 }, { 4875, 10, -3 }, { 1625, 10, -3 }, { 40625, 10, -4 }, { 108333, 10, -4 }, { 65, 10, -1 }, { 117, 10, -1 }, { 8125, 10, -3 }, { 122778, 10, -4 }, { 83571, 10, -4 }, { 27083, 10, -4 }, { 5417, 10, -4 }, { 8125, 10, -4 }, { 46429, 10, -4 }, { 102143, 10, -4 }, { 79444, 10, -4 }, { 120714, 10, -4 }, { 65, 10, -1 }, { 93889, 10, -4 }, { 92083, 10, -4 }, { 11375, 10, -3 }, { 75, 10, -1 }, { 124583, 10, -4 }, { 91, 10, -1 }, { 11375, 10, -3 }, { 56875, 10, -4 }, { 125, 10, -1 }, { 8125, 10, -3 }, { 102917, 10, -4 }, { 85, 10, -1 }, { 11375, 10, -3 }, { 95, 10, -1 }, { 108333, 10, -4 }, { 83571, 10, -4 }, { 121875, 10, -4 }, { 8125, 10, -3 }, { 105, 10, -1 }, { 73125, 10, -4 }, { 115, 10, -1 }, { 89375, 10, -4 }, { 975, 10, -2 }, { 105625, 10, -4 }, { 120714, 10, -4 }, { 65, 10, -1 }, { 105625, 10, -4 }, { 102143, 10, -4 }, { 325, 10, -2 }, { 91, 10, -1 }, { 121875, 10, -4 }, { 4875, 10, -3 }, { 21667, 10, -4 }, { 13, 10, -1 }, { 117, 10, -1 }, { 65, 10, -1 }, { 1625, 10, -3 }, { 40625, 10, -4 }, { 21667, 10, -4 }, { 50556, 10, -4 }, { 13, 10, -1 }, { 27857, 10, -4 }, { 65, 10, -1 }, { 4875, 10, -3 }, { 39, 10, -1 }, { 56875, 10, -4 }, { 325, 10, -2 }, { 59583, 10, -4 }, { 9286, 10, -4 }, { 8125, 10, -4 }, { 89375, 10, -4 }, { 45, 10, -1 }, { 27857, 10, -4 }, { 56875, 10, -4 }, { 65, 10, -1 }, { 55, 10, -1 }, { 46429, 10, -4 }, { 39, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 36111, 10, -4 }, { 73125, 10, -4 }, { 975, 10, -2 }, { 40625, 10, -4 }, { 21667, 10, -4 }, { 25, 10, -1 }, { 7222, 10, -4 }, { 9286, 10, -4 }, { 8125, 10, -4 }, { 5, 10, -1 }, { 73125, 10, -4 }, { 24375, 10, -4 }, { 37917, 10, -4 }, { 35, 10, -1 }, { 1625, 10, -3 }, { 24375, 10, -4 }, { 24375, 10, -4 }, { 15, 10, -1 }, { 89375, 10, -4 }, { 65, 10, -1 }, { 98916, 10, -4 }, { 130415, 10, -4 }, { 82347, 10, -4 }, { 605, 10, -2 }, { 139435, 10, -4 }, { 107913, 10, -4 }, { 104893, 10, -4 }, { 10378, 10, -3 }, { 86716, 10, -4 }, { 69873, 10, -4 }, { 129007, 10, -4 }, { 111677, 10, -4 }, { 123645, 10, -4 }, { 7344, 10, -3 }, { 105303, 10, -4 }, { 96707, 10, -4 }, { 88347, 10, -4 }, { 56899, 10, -4 }, { 131331, 10, -4 }, { 72851, 10, -4 }, { 101907, 10, -4 }, { 114031, 10, -4 }, { 31402, 10, -4 }, { 16182, 10, -4 }, { 88245, 10, -4 }, { 106536, 10, -4 }, { 135072, 10, -4 }, { 105258, 10, -4 }, { 32626, 10, -4 }, { 40324, 10, -4 }, { 11851, 10, -4 }, { 37176, 10, -4 }, { -1367, 10, -4 }, { 8945, 10, -4 }, { 126704, 10, -4 }, { 101436, 10, -4 }, { 81124, 10, -4 }, { 73426, 10, -4 }, { 52173, 10, -4 }, { 73572, 10, -4 }, { 20367, 10, -4 }, { 75232, 10, -4 }, { 13857, 10, -4 }, { 68464, 10, -4 }, { 50418, 10, -4 }, { 714, 10, -2 }, { 63127, 10, -4 }, { 26025, 10, -4 }, { 65363, 10, -4 }, { 81039, 10, -4 }, { 36007, 10, -4 }, { 8935, 10, -3 }, { 1142, 10, -2 }, { 2864, 10, -3 }, { 53933, 10, -4 }, { 44628, 10, -4 }, { 32617, 10, -4 }, { 40073, 10, -4 }, { 36887, 10, -4 }, { 27581, 10, -4 }, { 105332, 10, -4 }, { 74085, 10, -4 } }, y { { 0, 10, 0 }, { -14, 10, 0 }, { -158, 10, -1 }, { 0, 10, 0 }, { -258, 10, -1 }, { -24, 10, 0 }, { -615, 10, -2 }, { -635, 10, -2 }, { -258, 10, -1 }, { -298, 10, -1 }, { -12, 10, 0 }, { -1035, 10, -2 }, { -16, 10, 0 }, { -1435, 10, -2 }, { -1235, 10, -2 }, { -158, 10, -1 }, { -1635, 10, -2 }, { -2435, 10, -2 }, { -218, 10, -1 }, { -1215, 10, -2 }, { -1415, 10, -2 }, { -118, 10, -1 }, { -1435, 10, -2 }, { -138, 10, -1 }, { -1635, 10, -2 }, { -8, 10, 0 }, { -18, 10, 0 }, { -16, 10, 0 }, { -1, 10, 1 }, { -6, 10, 0 }, { -2, 10, 1 }, { -1835, 10, -2 }, { -78, 10, -1 }, { -1615, 10, -2 }, { -1835, 10, -2 }, { -158, 10, -1 }, { -1815, 10, -2 }, { -38, 10, -1 }, { -2235, 10, -2 }, { -2, 10, 1 }, { -58, 10, -1 }, { -178, 10, -1 }, { -2035, 10, -2 }, { -18, 10, 0 }, { -2015, 10, -2 }, { -215, 10, -2 }, { -238, 10, -1 }, { -218, 10, -1 }, { -415, 10, -2 }, { -198, 10, -1 }, { -2215, 10, -2 }, { -235, 10, -2 }, { -28, 10, 0 }, { -26, 10, 0 }, { -815, 10, -2 }, { -435, 10, -2 }, { -2835, 10, -2 }, { -2835, 10, -2 }, { -98, 10, -1 }, { -835, 10, -2 }, { -238, 10, -1 }, { -3035, 10, -2 }, { -14, 10, 0 }, { -1035, 10, -2 }, { -2215, 10, -2 }, { -278, 10, -1 }, { -1635, 10, -2 }, { -1015, 10, -2 }, { -26, 10, 0 }, { -3235, 10, -2 }, { -1615, 10, -2 }, { -1235, 10, -2 }, { -2035, 10, -2 }, { -2615, 10, -2 }, { -1835, 10, -2 }, { -1215, 10, -2 }, { -24, 10, 0 }, { -3015, 10, -2 }, { -1815, 10, -2 }, { -118, 10, -1 }, { -2815, 10, -2 }, { -3435, 10, -2 }, { -178, 10, -1 }, { -138, 10, -1 }, { -2635, 10, -2 }, { -3215, 10, -2 }, { -198, 10, -1 }, { -1415, 10, -2 }, { -178, 10, -1 }, { -1435, 10, -2 }, { -2235, 10, -2 }, { -2635, 10, -2 }, { -1835, 10, -2 }, { -2435, 10, -2 }, { -2015, 10, -2 }, { -16, 10, 0 }, { -18, 10, 0 }, { -1615, 10, -2 }, { -2415, 10, -2 }, { -2615, 10, -2 }, { -1815, 10, -2 }, { -2415, 10, -2 }, { -22, 10, 0 }, { -72319, 10, -4 }, { -78853, 10, -4 }, { -195002, 10, -4 }, { -171706, 10, -4 }, { -167646, 10, -4 }, { -161058, 10, -4 }, { -109275, 10, -4 }, { -89243, 10, -4 }, { -165571, 10, -4 }, { -176414, 10, -4 }, { -151199, 10, -4 }, { -182448, 10, -4 }, { -31323, 10, -4 }, { -236781, 10, -4 }, { -197904, 10, -4 }, { -51667, 10, -4 }, { -179309, 10, -4 }, { -207469, 10, -4 }, { -18351, 10, -3 }, { -203947, 10, -4 }, { -214285, 10, -4 }, { -233235, 10, -4 }, { -6832, 10, -4 }, { -19931, 10, -4 }, { -296475, 10, -4 }, { -286137, 10, -4 }, { -270241, 10, -4 }, { -258295, 10, -4 }, { -77136, 10, -4 }, { -95924, 10, -4 }, { -29984, 10, -4 }, { -49703, 10, -4 }, { -274979, 10, -4 }, { -299704, 10, -4 }, { -297096, 10, -4 }, { -277434, 10, -4 }, { -102364, 10, -4 }, { -83576, 10, -4 }, { -91229, 10, -4 }, { -260479, 10, -4 }, { -334981, 10, -4 }, { -155657, 10, -4 }, { -130611, 10, -4 }, { -227969, 10, -4 }, { -309648, 10, -4 }, { -184675, 10, -4 }, { -118445, 10, -4 }, { -29202, 10, -3 }, { -3602, 10, -2 }, { -182668, 10, -4 }, { -154704, 10, -4 }, { -267474, 10, -4 }, { -321137, 10, -4 }, { -209636, 10, -4 }, { -155256, 10, -4 }, { -19365, 10, -3 }, { -158161, 10, -4 }, { -235791, 10, -4 }, { -272567, 10, -4 }, { -192488, 10, -4 }, { -246439, 10, -4 }, { -205983, 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, 88, 89, 94, 95, 96, 102 }, aid2 { 88, 89, 90, 93, 91, 92, 94, 95, 34, 36, 35, 37, 33, 38, 32, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 50, 51, 49, 48, 64, 68, 65, 69, 66, 70, 67, 71, 76, 77, 78, 79, 80, 81, 82, 83, 88, 90, 89, 91, 92, 94, 93, 95, 84, 85, 86, 87, 84, 85, 86, 87, 96, 97, 102, 103, 97, 103 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 256, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FFC00000000020000000000000000000162C58B163060 C183058B00000001FE00001E00000000000C0CE19E0631C6B3081400A803246254008288202122 200898203EEC988D66E2C4F1DB963C2AECC713CAE807B0D0F20EA0000100001840004000020000 308000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, 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 (59-21-9-13-25-71(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)9 6-36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KCDLDRLPKAQSHX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1406.388032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C84H62N8O10Zn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1408.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C 2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C 6=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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C 2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C 6=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1406.388032" } }, 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 } } }