PC-Compound ::= { id { id cid 457193 }, 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, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, 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, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 39, 40, 40, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 63, 63, 63, 64, 64, 64, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 76, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 84, 85, 85, 86, 86, 88, 89, 89, 89, 90, 90, 90 }, aid2 { 37, 39, 41, 42, 57, 65, 58, 66, 51, 52, 61, 62, 65, 66, 82, 83, 75, 76, 87, 29, 34, 37, 30, 36, 39, 41, 49, 55, 42, 50, 56, 38, 51, 109, 40, 52, 110, 59, 61, 69, 60, 62, 70, 53, 75, 141, 54, 76, 142, 79, 80, 81, 169, 170, 31, 41, 91, 32, 42, 92, 33, 93, 94, 35, 95, 96, 34, 97, 98, 99, 100, 36, 101, 102, 103, 104, 38, 43, 105, 40, 44, 106, 45, 46, 107, 47, 48, 108, 111, 112, 113, 114, 115, 116, 120, 121, 122, 117, 118, 119, 61, 123, 124, 62, 125, 126, 53, 54, 57, 127, 58, 128, 129, 130, 131, 132, 133, 134, 67, 135, 68, 136, 63, 65, 137, 64, 66, 138, 71, 72, 139, 73, 74, 140, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 164, 165, 166, 161, 162, 163, 77, 78, 79, 81, 80, 84, 82, 83, 87, 85, 86, 88, 167, 87, 89, 88, 90, 168, 171, 172, 173, 174, 175, 176 }, order { double, double, double, double, single, single, single, single, double, double, double, double, double, double, single, single, double, 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, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 17, top 31, bottom 41, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 18, top 32, bottom 42, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 21, top 37, bottom 43, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 22, top 39, bottom 44, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 25, top 57, bottom 51, below 127, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 26, top 58, bottom 52, below 128, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 5, top 53, bottom 67, below 135, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 6, top 54, bottom 68, below 136, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 23, top 63, bottom 65, below 137, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 24, top 64, bottom 66, below 138, 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, 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, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176 }, conformers { { x { { 175778, 10, -4 }, { 79168, 10, -4 }, { 150686, 10, -4 }, { 6092, 10, -3 }, { 127649, 10, -4 }, { 56903, 10, -4 }, { 157537, 10, -4 }, { 89153, 10, -4 }, { 127805, 10, -4 }, { 2, 10, 0 }, { 11255, 10, -3 }, { 41803, 10, -4 }, { 111452, 10, -4 }, { 120219, 10, -4 }, { 94053, 10, -4 }, { 146754, 10, -4 }, { 16789, 10, -3 }, { 61151, 10, -4 }, { 141853, 10, -4 }, { 436, 10, -2 }, { 157337, 10, -4 }, { 74254, 10, -4 }, { 124749, 10, -4 }, { 32375, 10, -4 }, { 137538, 10, -4 }, { 78954, 10, -4 }, { 111452, 10, -4 }, { 146754, 10, -4 }, { 159173, 10, -4 }, { 52434, 10, -4 }, { 161152, 10, -4 }, { 45141, 10, -4 }, { 171027, 10, -4 }, { 175183, 10, -4 }, { 49297, 10, -4 }, { 59171, 10, -4 }, { 168006, 10, -4 }, { 166965, 10, -4 }, { 69753, 10, -4 }, { 76954, 10, -4 }, { 150571, 10, -4 }, { 52318, 10, -4 }, { 175, 10, -1 }, { 86217, 10, -4 }, { 173861, 10, -4 }, { 184173, 10, -4 }, { 94112, 10, -4 }, { 87585, 10, -4 }, { 141738, 10, -4 }, { 34998, 10, -4 }, { 152437, 10, -4 }, { 79154, 10, -4 }, { 142438, 10, -4 }, { 74054, 10, -4 }, { 133251, 10, -4 }, { 43485, 10, -4 }, { 137338, 10, -4 }, { 64055, 10, -4 }, { 127449, 10, -4 }, { 42004, 10, -4 }, { 131738, 10, -4 }, { 29899, 10, -4 }, { 136372, 10, -4 }, { 51286, 10, -4 }, { 12255, 10, -3 }, { 46903, 10, -4 }, { 143333, 10, -4 }, { 60335, 10, -4 }, { 115061, 10, -4 }, { 25223, 10, -4 }, { 133475, 10, -4 }, { 146109, 10, -4 }, { 51655, 10, -4 }, { 52706, 10, -4 }, { 128936, 10, -4 }, { 88953, 10, -4 }, { 129052, 10, -4 }, { 93853, 10, -4 }, { 120113, 10, -4 }, { 102792, 10, -4 }, { 138113, 10, -4 }, { 120113, 10, -4 }, { 102792, 10, -4 }, { 84792, 10, -4 }, { 129052, 10, -4 }, { 93853, 10, -4 }, { 138113, 10, -4 }, { 84792, 10, -4 }, { 128936, 10, -4 }, { 93968, 10, -4 }, { 152245, 10, -4 }, { 44624, 10, -4 }, { 161089, 10, -4 }, { 15498, 10, -3 }, { 39812, 10, -4 }, { 41429, 10, -4 }, { 1769, 10, -2 }, { 169669, 10, -4 }, { 178895, 10, -4 }, { 180511, 10, -4 }, { 50654, 10, -4 }, { 43423, 10, -4 }, { 65343, 10, -4 }, { 59234, 10, -4 }, { 165842, 10, -4 }, { 81579, 10, -4 }, { 169313, 10, -4 }, { 9196, 10, -3 }, { 153506, 10, -4 }, { 68099, 10, -4 }, { 167702, 10, -4 }, { 173155, 10, -4 }, { 180021, 10, -4 }, { 186642, 10, -4 }, { 189861, 10, -4 }, { 181705, 10, -4 }, { 93727, 10, -4 }, { 88433, 10, -4 }, { 81443, 10, -4 }, { 90306, 10, -4 }, { 99007, 10, -4 }, { 97917, 10, -4 }, { 147937, 10, -4 }, { 141666, 10, -4 }, { 3816, 10, -3 }, { 29665, 10, -4 }, { 136238, 10, -4 }, { 80254, 10, -4 }, { 130089, 10, -4 }, { 127918, 10, -4 }, { 136413, 10, -4 }, { 37285, 10, -4 }, { 43413, 10, -4 }, { 49684, 10, -4 }, { 135277, 10, -4 }, { 57988, 10, -4 }, { 132239, 10, -4 }, { 4167, 10, -3 }, { 13711, 10, -3 }, { 57477, 10, -4 }, { 142943, 10, -4 }, { 75792, 10, -4 }, { 148295, 10, -4 }, { 147051, 10, -4 }, { 138371, 10, -4 }, { 6609, 10, -3 }, { 58029, 10, -4 }, { 5458, 10, -3 }, { 116596, 10, -4 }, { 109054, 10, -4 }, { 113526, 10, -4 }, { 2089, 10, -3 }, { 20788, 10, -4 }, { 29556, 10, -4 }, { 127541, 10, -4 }, { 13168, 10, -3 }, { 13941, 10, -3 }, { 147521, 10, -4 }, { 152146, 10, -4 }, { 144697, 10, -4 }, { 58843, 10, -4 }, { 53586, 10, -4 }, { 46569, 10, -4 }, { 45458, 10, -4 }, { 51854, 10, -4 }, { 57852, 10, -4 }, { 79435, 10, -4 }, { 79435, 10, -4 }, { 152135, 10, -4 }, { 14673, 10, -3 }, { 122737, 10, -4 }, { 128865, 10, -4 }, { 135136, 10, -4 }, { 87769, 10, -4 }, { 9404, 10, -3 }, { 100168, 10, -4 } }, y { { 14372, 10, -4 }, { 29719, 10, -4 }, { 20464, 10, -4 }, { 11452, 10, -4 }, { 11146, 10, -4 }, { -13071, 10, -4 }, { -8418, 10, -4 }, { 2289, 10, -4 }, { 54441, 10, -4 }, { 957, 10, -3 }, { 19633, 10, -4 }, { -21557, 10, -4 }, { -44095, 10, -4 }, { -8849, 10, -4 }, { -6429, 10, -4 }, { -44336, 10, -4 }, { 30664, 10, -4 }, { 31451, 10, -4 }, { 35363, 10, -4 }, { 11653, 10, -4 }, { 8901, 10, -4 }, { 11122, 10, -4 }, { 38095, 10, -4 }, { -1538, 10, -4 }, { -8649, 10, -4 }, { -14915, 10, -4 }, { -24095, 10, -4 }, { -23853, 10, -4 }, { 35564, 10, -4 }, { 26551, 10, -4 }, { 45305, 10, -4 }, { 33307, 10, -4 }, { 4645, 10, -3 }, { 3742, 10, -3 }, { 42337, 10, -4 }, { 41193, 10, -4 }, { 20665, 10, -4 }, { 11601, 10, -4 }, { 26351, 10, -4 }, { 2075, 10, -3 }, { 30464, 10, -4 }, { 16552, 10, -4 }, { 5648, 10, -4 }, { 24519, 10, -4 }, { -4287, 10, -4 }, { 9629, 10, -4 }, { 18381, 10, -4 }, { 34425, 10, -4 }, { 45363, 10, -4 }, { 16752, 10, -4 }, { 184, 10, -4 }, { 2404, 10, -4 }, { 68, 10, -4 }, { -6198, 10, -4 }, { 30263, 10, -4 }, { 1653, 10, -4 }, { 867, 10, -3 }, { -6082, 10, -4 }, { 28466, 10, -4 }, { -4238, 10, -4 }, { 45247, 10, -4 }, { 8151, 10, -4 }, { 23951, 10, -4 }, { -518, 10, -4 }, { 19748, 10, -4 }, { -12955, 10, -4 }, { 16674, 10, -4 }, { 32, 10, -2 }, { 40571, 10, -4 }, { -8527, 10, -4 }, { 1438, 10, -3 }, { 26228, 10, -4 }, { -12012, 10, -4 }, { 9381, 10, -4 }, { -13749, 10, -4 }, { -15031, 10, -4 }, { -23748, 10, -4 }, { -23748, 10, -4 }, { -29095, 10, -4 }, { -29095, 10, -4 }, { -28887, 10, -4 }, { -39095, 10, -4 }, { -39095, 10, -4 }, { -28887, 10, -4 }, { -44441, 10, -4 }, { -44441, 10, -4 }, { -39303, 10, -4 }, { -39303, 10, -4 }, { -54441, 10, -4 }, { -54441, 10, -4 }, { 40489, 10, -4 }, { 23194, 10, -4 }, { 51505, 10, -4 }, { 45894, 10, -4 }, { 36477, 10, -4 }, { 28341, 10, -4 }, { 48436, 10, -4 }, { 525, 10, -2 }, { 32454, 10, -4 }, { 40589, 10, -4 }, { 48387, 10, -4 }, { 44323, 10, -4 }, { 41782, 10, -4 }, { 47392, 10, -4 }, { 5504, 10, -4 }, { 16621, 10, -4 }, { 3179, 10, -4 }, { 26855, 10, -4 }, { 13776, 10, -4 }, { 10384, 10, -4 }, { -3581, 10, -4 }, { -10447, 10, -4 }, { -4993, 10, -4 }, { 3942, 10, -4 }, { 12098, 10, -4 }, { 15316, 10, -4 }, { 33576, 10, -4 }, { 40566, 10, -4 }, { 35273, 10, -4 }, { 13486, 10, -4 }, { 14575, 10, -4 }, { 23276, 10, -4 }, { 45434, 10, -4 }, { 51562, 10, -4 }, { 22085, 10, -4 }, { 19914, 10, -4 }, { -3, 10, -4 }, { -6269, 10, -4 }, { 35597, 10, -4 }, { 27102, 10, -4 }, { 2493, 10, -3 }, { 1725, 10, -4 }, { -4546, 10, -4 }, { 1582, 10, -4 }, { 14518, 10, -4 }, { -4802, 10, -4 }, { 32402, 10, -4 }, { 1953, 10, -4 }, { 30107, 10, -4 }, { -86, 10, -3 }, { -11687, 10, -4 }, { -20248, 10, -4 }, { 12956, 10, -4 }, { 21636, 10, -4 }, { 20391, 10, -4 }, { 5507, 10, -4 }, { 8955, 10, -4 }, { 894, 10, -4 }, { 46578, 10, -4 }, { 42106, 10, -4 }, { 34564, 10, -4 }, { -4092, 10, -4 }, { -1286, 10, -3 }, { -12961, 10, -4 }, { 16176, 10, -4 }, { 8446, 10, -4 }, { 12584, 10, -4 }, { 20191, 10, -4 }, { 2764, 10, -3 }, { 32266, 10, -4 }, { 85, 10, -2 }, { 15518, 10, -4 }, { 10261, 10, -4 }, { -12211, 10, -4 }, { -18209, 10, -4 }, { -11813, 10, -4 }, { -25766, 10, -4 }, { -42424, 10, -4 }, { -26933, 10, -4 }, { -17653, 10, -4 }, { -54369, 10, -4 }, { -6064, 10, -3 }, { -54512, 10, -4 }, { -54512, 10, -4 }, { -6064, 10, -3 }, { -54369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 27, 27, 29, 30, 38, 40, 53, 54, 57, 58, 59, 60, 77, 77, 78, 78, 80, 81, 82, 83, 84, 85, 86 }, aid2 { 82, 83, 79, 80, 91, 92, 43, 44, 25, 26, 67, 68, 63, 64, 79, 81, 80, 84, 83, 87, 85, 86, 88, 87, 88 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 303, 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 18 }, { 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 5 }, { 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 8 }, { 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 '00000371F07FFE00000000000000000000000000000162C00000304080 000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C04820800242000 088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A1000800002800014 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-amino-N1,N9-bis[(3R,6S,7R,10S,16S)-3,10-diisopropyl-7,11,1 4-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadec an-6-yl]-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[(3R,6S,7R,10S,16S)-7,11 ,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetraz abicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7, 11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetr azabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-azanyl-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[(3R,6S,7R,10 S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2- yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicar boxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-amino-N,N '-bis[(3R,6S,7R,10S,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimet hyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-keto-4,6-dimethyl- phenoxazine-1,9-dicarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57( 82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22 -21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89- 62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)6 6-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65 ,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "RJURFGZVJUQBHK-IIXSONLDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 38, 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 { 1254628475, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C62H86N12O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 125541704, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C) C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN (C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([ C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O )N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C )C)C(C)C)C)N)C" }, { 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 { 356, 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 { 1254628475, 10, -6 } } }, count { heavy-atom 90, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }