PC-Compound ::= { id { id cid 6436220 }, 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, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229 }, 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, 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, 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, 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, 6, 6, 7, 8, 8, 9, 10, 11, 12, 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, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 44, 44, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 58, 58, 59, 59, 59, 60, 60, 61, 61, 61, 62, 62, 62, 64, 64, 65, 65, 65, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 88, 88, 88, 89, 89, 89, 91, 91, 91, 92, 93, 93, 93, 94, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 104, 105 }, aid2 { 36, 37, 43, 45, 52, 60, 77, 57, 64, 182, 63, 66, 72, 77, 78, 87, 90, 92, 31, 34, 36, 37, 39, 115, 35, 43, 117, 45, 47, 132, 44, 57, 133, 52, 56, 148, 51, 158, 159, 59, 63, 157, 58, 72, 162, 66, 68, 170, 70, 87, 189, 78, 84, 196, 76, 92, 198, 90, 94, 214, 32, 37, 106, 33, 107, 108, 34, 109, 110, 111, 112, 36, 38, 113, 40, 41, 114, 42, 45, 116, 118, 119, 120, 121, 122, 123, 48, 124, 125, 44, 46, 126, 53, 54, 127, 49, 52, 128, 51, 129, 130, 50, 55, 131, 61, 134, 135, 136, 137, 141, 142, 143, 138, 139, 140, 144, 145, 146, 60, 63, 147, 58, 64, 149, 62, 66, 150, 67, 151, 152, 153, 154, 65, 69, 155, 73, 156, 75, 160, 161, 163, 164, 165, 71, 78, 166, 167, 168, 169, 72, 74, 171, 80, 81, 172, 173, 174, 175, 82, 83, 176, 177, 178, 179, 77, 79, 180, 85, 86, 181, 184, 187, 188, 183, 185, 186, 193, 194, 195, 190, 191, 192, 88, 90, 197, 199, 200, 201, 202, 203, 204, 89, 96, 205, 206, 91, 207, 208, 93, 209, 210, 94, 95, 211, 212, 101, 97, 98, 213, 99, 100, 218, 219, 220, 215, 216, 217, 102, 221, 103, 222, 104, 223, 105, 224, 105, 225, 226, 227, 228, 229 }, order { double, double, double, double, double, single, single, double, single, single, double, double, double, double, 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, 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, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 17, top 37, bottom 32, below 106, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 19, top 38, bottom 36, below 113, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 18, top 42, bottom 45, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 21, top 46, bottom 43, below 126, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 20, top 52, bottom 49, below 128, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 47, top 55, bottom 50, below 131, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 22, top 60, bottom 63, below 147, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 25, top 64, bottom 57, below 149, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 24, top 66, bottom 62, below 150, parity counterclockwise, type tetrahedral }, tetrahedral { center 60, above 6, top 56, bottom 67, below 151, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 59, top 69, bottom 65, below 155, parity counterclockwise, type tetrahedral }, tetrahedral { center 64, above 8, top 58, bottom 73, below 156, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 26, top 71, bottom 78, below 166, parity clockwise, type tetrahedral }, tetrahedral { center 70, above 27, top 74, bottom 72, below 171, parity counterclockwise, type tetrahedral }, tetrahedral { center 76, above 29, top 79, bottom 77, below 180, parity counterclockwise, type tetrahedral }, tetrahedral { center 84, above 28, top 88, bottom 90, below 197, parity clockwise, type tetrahedral }, planar { left 94, ltop 30, lbottom 92, right 101, rtop 104, rbottom 223, parity same, type planar } }, 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, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229 }, conformers { { x { { 164226, 10, -4 }, { 152211, 10, -4 }, { 18835, 10, -3 }, { 116525, 10, -4 }, { 120296, 10, -4 }, { 107787, 10, -4 }, { 216054, 10, -4 }, { 231183, 10, -4 }, { 9145, 10, -3 }, { 53539, 10, -4 }, { 240179, 10, -4 }, { 118579, 10, -4 }, { 38099, 10, -4 }, { 267882, 10, -4 }, { 59121, 10, -4 }, { 97557, 10, -4 }, { 154514, 10, -4 }, { 135055, 10, -4 }, { 180786, 10, -4 }, { 123043, 10, -4 }, { 206342, 10, -4 }, { 103139, 10, -4 }, { 167994, 10, -4 }, { 78339, 10, -4 }, { 232614, 10, -4 }, { 52908, 10, -4 }, { 258171, 10, -4 }, { 5052, 10, -3 }, { 100689, 10, -4 }, { 73339, 10, -4 }, { 145693, 10, -4 }, { 138487, 10, -4 }, { 142854, 10, -4 }, { 15276, 10, -3 }, { 17179, 10, -3 }, { 16351, 10, -3 }, { 14432, 10, -3 }, { 171074, 10, -4 }, { 133681, 10, -4 }, { 179354, 10, -4 }, { 162078, 10, -4 }, { 141573, 10, -4 }, { 189066, 10, -4 }, { 198062, 10, -4 }, { 124416, 10, -4 }, { 198778, 10, -4 }, { 113778, 10, -4 }, { 150838, 10, -4 }, { 105887, 10, -4 }, { 10726, 10, -3 }, { 158729, 10, -4 }, { 112404, 10, -4 }, { 207774, 10, -4 }, { 190498, 10, -4 }, { 96622, 10, -4 }, { 96997, 10, -4 }, { 215338, 10, -4 }, { 223618, 10, -4 }, { 68475, 10, -4 }, { 10377, 10, -3 }, { 99369, 10, -4 }, { 65228, 10, -4 }, { 88203, 10, -4 }, { 222903, 10, -4 }, { 71796, 10, -4 }, { 59681, 10, -4 }, { 113755, 10, -4 }, { 48891, 10, -4 }, { 55414, 10, -4 }, { 24989, 10, -3 }, { 39197, 10, -4 }, { 240895, 10, -4 }, { 213907, 10, -4 }, { 250606, 10, -4 }, { 68549, 10, -4 }, { 106158, 10, -4 }, { 108613, 10, -4 }, { 48065, 10, -4 }, { 115316, 10, -4 }, { 36476, 10, -4 }, { 32224, 10, -4 }, { 259602, 10, -4 }, { 242326, 10, -4 }, { 55989, 10, -4 }, { 116416, 10, -4 }, { 123373, 10, -4 }, { 267167, 10, -4 }, { 48632, 10, -4 }, { 275447, 10, -4 }, { 63881, 10, -4 }, { 284443, 10, -4 }, { 92797, 10, -4 }, { 292723, 10, -4 }, { 83339, 10, -4 }, { 301719, 10, -4 }, { 39088, 10, -4 }, { 309999, 10, -4 }, { 302435, 10, -4 }, { 31731, 10, -4 }, { 36901, 10, -4 }, { 84985, 10, -4 }, { 22187, 10, -4 }, { 27357, 10, -4 }, { 77266, 10, -4 }, { 2, 10, 0 }, { 150779, 10, -4 }, { 134679, 10, -4 }, { 133223, 10, -4 }, { 137024, 10, -4 }, { 144343, 10, -4 }, { 152965, 10, -4 }, { 158944, 10, -4 }, { 176924, 10, -4 }, { 170631, 10, -4 }, { 130162, 10, -4 }, { 128789, 10, -4 }, { 18123, 10, -3 }, { 175878, 10, -4 }, { 184488, 10, -4 }, { 182831, 10, -4 }, { 159371, 10, -4 }, { 156501, 10, -4 }, { 164786, 10, -4 }, { 144868, 10, -4 }, { 136973, 10, -4 }, { 20364, 10, -3 }, { 193201, 10, -4 }, { 118671, 10, -4 }, { 147543, 10, -4 }, { 155438, 10, -4 }, { 105035, 10, -4 }, { 127936, 10, -4 }, { 205899, 10, -4 }, { 110161, 10, -4 }, { 11316, 10, -3 }, { 162024, 10, -4 }, { 154129, 10, -4 }, { 193975, 10, -4 }, { 185364, 10, -4 }, { 187022, 10, -4 }, { 210482, 10, -4 }, { 213352, 10, -4 }, { 205067, 10, -4 }, { 98955, 10, -4 }, { 90877, 10, -4 }, { 94288, 10, -4 }, { 95725, 10, -4 }, { 100806, 10, -4 }, { 224062, 10, -4 }, { 72826, 10, -4 }, { 109052, 10, -4 }, { 95561, 10, -4 }, { 94476, 10, -4 }, { 103177, 10, -4 }, { 63215, 10, -4 }, { 22848, 10, -3 }, { 78339, 10, -4 }, { 172887, 10, -4 }, { 168846, 10, -4 }, { 77221, 10, -4 }, { 75693, 10, -4 }, { 233058, 10, -4 }, { 113413, 10, -4 }, { 119946, 10, -4 }, { 114096, 10, -4 }, { 46168, 10, -4 }, { 54225, 10, -4 }, { 49329, 10, -4 }, { 56602, 10, -4 }, { 47717, 10, -4 }, { 255468, 10, -4 }, { 40884, 10, -4 }, { 211199, 10, -4 }, { 208329, 10, -4 }, { 216614, 10, -4 }, { 245029, 10, -4 }, { 62685, 10, -4 }, { 66536, 10, -4 }, { 74413, 10, -4 }, { 107927, 10, -4 }, { 114634, 10, -4 }, { 230739, 10, -4 }, { 36668, 10, -4 }, { 3051, 10, -3 }, { 27901, 10, -4 }, { 2778, 10, -3 }, { 34789, 10, -4 }, { 42442, 10, -4 }, { 257727, 10, -4 }, { 245803, 10, -4 }, { 237193, 10, -4 }, { 23885, 10, -3 }, { 26231, 10, -3 }, { 26518, 10, -3 }, { 256895, 10, -4 }, { 44842, 10, -4 }, { 49837, 10, -4 }, { 10525, 10, -3 }, { 122578, 10, -4 }, { 117098, 10, -4 }, { 110253, 10, -4 }, { 119702, 10, -4 }, { 128369, 10, -4 }, { 127045, 10, -4 }, { 5356, 10, -3 }, { 45782, 10, -4 }, { 271132, 10, -4 }, { 279082, 10, -4 }, { 288758, 10, -4 }, { 280808, 10, -4 }, { 288408, 10, -4 }, { 296358, 10, -4 }, { 307296, 10, -4 }, { 72318, 10, -4 }, { 308619, 10, -4 }, { 302878, 10, -4 }, { 29625, 10, -3 }, { 306522, 10, -4 }, { 315132, 10, -4 }, { 313475, 10, -4 }, { 33087, 10, -4 }, { 41463, 10, -4 }, { 90791, 10, -4 }, { 17625, 10, -4 }, { 26001, 10, -4 }, { 81207, 10, -4 }, { 7248, 10, -3 }, { 73324, 10, -4 }, { 14083, 10, -4 } }, y { { -41012, 10, -4 }, { -34595, 10, -4 }, { -67808, 10, -4 }, { -29448, 10, -4 }, { 641, 10, -3 }, { 28437, 10, -4 }, { -44732, 10, -4 }, { -75895, 10, -4 }, { -2295, 10, -4 }, { 4031, 10, -4 }, { -71528, 10, -4 }, { 39229, 10, -4 }, { 39229, 10, -4 }, { -48452, 10, -4 }, { 71406, 10, -4 }, { 71406, 10, -4 }, { -55353, 10, -4 }, { -36974, 10, -4 }, { -52226, 10, -4 }, { -134, 10, -2 }, { -59073, 10, -4 }, { 4031, 10, -4 }, { -22311, 10, -4 }, { 5517, 10, -4 }, { -55946, 10, -4 }, { 1928, 10, -3 }, { -62793, 10, -4 }, { 48097, 10, -4 }, { 56469, 10, -4 }, { 65858, 10, -4 }, { -50642, 10, -4 }, { -57576, 10, -4 }, { -66572, 10, -4 }, { -65198, 10, -4 }, { -56593, 10, -4 }, { -50986, 10, -4 }, { -40737, 10, -4 }, { -66568, 10, -4 }, { -27069, 10, -4 }, { -72175, 10, -4 }, { -70935, 10, -4 }, { -20927, 10, -4 }, { -57833, 10, -4 }, { -53466, 10, -4 }, { -23306, 10, -4 }, { -43492, 10, -4 }, { -9637, 10, -4 }, { -2469, 10, -3 }, { -1578, 10, -3 }, { -25685, 10, -4 }, { -18548, 10, -4 }, { 268, 10, -4 }, { -39124, 10, -4 }, { -37884, 10, -4 }, { -12017, 10, -4 }, { 11922, 10, -4 }, { -54706, 10, -4 }, { -60313, 10, -4 }, { 7163, 10, -4 }, { 1928, 10, -3 }, { -31827, 10, -4 }, { -2295, 10, -4 }, { 7163, 10, -4 }, { -70288, 10, -4 }, { -9836, 10, -4 }, { 11922, 10, -4 }, { 18729, 10, -4 }, { 28437, 10, -4 }, { -4212, 10, -4 }, { -57186, 10, -4 }, { 25982, 10, -4 }, { -61553, 10, -4 }, { -74655, 10, -4 }, { -47212, 10, -4 }, { -19295, 10, -4 }, { 48097, 10, -4 }, { 38403, 10, -4 }, { 38403, 10, -4 }, { 52114, 10, -4 }, { 1636, 10, -3 }, { 3315, 10, -3 }, { -42844, 10, -4 }, { -41604, 10, -4 }, { 56469, 10, -4 }, { 62053, 10, -4 }, { 46192, 10, -4 }, { -58426, 10, -4 }, { 63242, 10, -4 }, { -64033, 10, -4 }, { 62611, 10, -4 }, { -59666, 10, -4 }, { 62611, 10, -4 }, { -65273, 10, -4 }, { 65858, 10, -4 }, { -60906, 10, -4 }, { 60256, 10, -4 }, { -66513, 10, -4 }, { -50931, 10, -4 }, { 67029, 10, -4 }, { 50498, 10, -4 }, { 75722, 10, -4 }, { 64044, 10, -4 }, { 47513, 10, -4 }, { 82079, 10, -4 }, { 54286, 10, -4 }, { -47096, 10, -4 }, { -52683, 10, -4 }, { -60852, 10, -4 }, { -68682, 10, -4 }, { -7259, 10, -3 }, { -71395, 10, -4 }, { -65642, 10, -4 }, { -6007, 10, -3 }, { -72752, 10, -4 }, { -40782, 10, -4 }, { -30877, 10, -4 }, { -46042, 10, -4 }, { -77308, 10, -4 }, { -75651, 10, -4 }, { -67041, 10, -4 }, { -65357, 10, -4 }, { -73642, 10, -4 }, { -76512, 10, -4 }, { -15675, 10, -4 }, { -1677, 10, -3 }, { -50758, 10, -4 }, { -46199, 10, -4 }, { -5829, 10, -4 }, { -29942, 10, -4 }, { -28847, 10, -4 }, { -9638, 10, -4 }, { -9592, 10, -4 }, { -65257, 10, -4 }, { -31164, 10, -4 }, { -2378, 10, -3 }, { -13296, 10, -4 }, { -14391, 10, -4 }, { -32751, 10, -4 }, { -34408, 10, -4 }, { -43018, 10, -4 }, { -44702, 10, -4 }, { -36417, 10, -4 }, { -33547, 10, -4 }, { -6272, 10, -4 }, { -9683, 10, -4 }, { -17761, 10, -4 }, { 5854, 10, -4 }, { -1713, 10, -4 }, { -54129, 10, -4 }, { -139, 10, -4 }, { 22526, 10, -4 }, { -26934, 10, -4 }, { -35635, 10, -4 }, { -3672, 10, -3 }, { -8159, 10, -4 }, { -6758, 10, -3 }, { -683, 10, -4 }, { -18503, 10, -4 }, { -28452, 10, -4 }, { -12837, 10, -4 }, { -5015, 10, -4 }, { -49762, 10, -4 }, { 12538, 10, -4 }, { 18387, 10, -4 }, { 24919, 10, -4 }, { 22867, 10, -4 }, { 1873, 10, -4 }, { -5401, 10, -4 }, { -10298, 10, -4 }, { 15888, 10, -4 }, { -54478, 10, -4 }, { 31949, 10, -4 }, { -69077, 10, -4 }, { -77362, 10, -4 }, { -80232, 10, -4 }, { -49919, 10, -4 }, { -17282, 10, -4 }, { -25159, 10, -4 }, { -21308, 10, -4 }, { 54039, 10, -4 }, { 45952, 10, -4 }, { -82079, 10, -4 }, { 37474, 10, -4 }, { 18047, 10, -4 }, { 37594, 10, -4 }, { 28827, 10, -4 }, { 10394, 10, -4 }, { 14673, 10, -4 }, { -68977, 10, -4 }, { -36471, 10, -4 }, { -38128, 10, -4 }, { -46738, 10, -4 }, { -48422, 10, -4 }, { -40137, 10, -4 }, { -37267, 10, -4 }, { 50588, 10, -4 }, { 55702, 10, -4 }, { 60668, 10, -4 }, { 61371, 10, -4 }, { 68216, 10, -4 }, { 62735, 10, -4 }, { 41196, 10, -4 }, { 4252, 10, -3 }, { 51187, 10, -4 }, { 67005, 10, -4 }, { 68748, 10, -4 }, { -68485, 10, -4 }, { -69056, 10, -4 }, { -55214, 10, -4 }, { -54643, 10, -4 }, { -69725, 10, -4 }, { -70296, 10, -4 }, { -58198, 10, -4 }, { 71973, 10, -4 }, { -51375, 10, -4 }, { -44747, 10, -4 }, { -50488, 10, -4 }, { -71647, 10, -4 }, { -69989, 10, -4 }, { -61379, 10, -4 }, { 73079, 10, -4 }, { 46299, 10, -4 }, { 77896, 10, -4 }, { 68243, 10, -4 }, { 41463, 10, -4 }, { 86865, 10, -4 }, { 8602, 10, -3 }, { 77293, 10, -4 }, { 52435, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 31, 35, 39, 44, 47, 49, 56, 58, 59, 60, 62, 64, 68, 70, 76, 84, 96, 96, 99, 100, 102, 103 }, aid2 { 37, 19, 18, 21, 20, 55, 22, 25, 150, 67, 69, 8, 71, 27, 79, 88, 99, 100, 102, 103, 105, 105 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 299, 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 17 }, { 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 14 }, { 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 33 }, { 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 '00000371F07FFE00000000000000000000000000000160000000300000 000000000000010000001E00100800000D3CE19806320883C00600880225D25800820000200200 0888818800C80A703680913197600026B6009889871889808E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-N-[(1S)-4-amino-1-[[(1R,2S)-1-[[(3S,6Z,9S,12S,15R,18S,1 9R)-9-benzyl-6-ethylidene-3,12-diisopropyl-19-methyl-15-[(1S)-1-methylpropyl]- 2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]carbamoyl] -2-methyl-butyl]carbamoyl]butyl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2 S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methyl-b utanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12S,15R,18S,1 9R)-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-9-(phen ylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]am ino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[( 2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(5-methyl-1-oxohexyl)amino]-1-oxobutyl]a mino]-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-2-pyrr olidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12S,15R,18S,1 9R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaox o-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-m ethyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3 -hydroxy-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]am ino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-N-[(2S)-5-azanyl-1-[[(2R,3S)-1-[[(3S,6Z,9S,12S,15R,18S, 19R)-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexakis(oxidan ylidene)-9-(phenylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclo nonadec-18-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylide ne-pentan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S,3R)-2-[[(2S)-3-meth yl-2-(5-methylhexanoylamino)butanoyl]amino]-3-oxidanyl-butanoyl]amino]butanoyl ]amino]butanoyl]pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-N-[(1S)-4-amino-1-[[(1R,2S)-1-[[(3S,6Z,9S,12S,15R,18S,1 9R)-9-benzyl-6-ethylidene-3,12-diisopropyl-2,5,8,11,14,17-hexaketo-19-methyl-1 5-[(1S)-1-methylpropyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]carbamoyl ]-2-methyl-butyl]carbamoyl]butyl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[( 2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methyl- butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105 -75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67 (96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-6 6(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46 (18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54 -62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,8 1,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22 -/t44-,45-,46+,47+,50-,51-,52+,54-,55-,56-,57-,58-,59+,60+,61-,62-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RCGXNDQKCXNWLO-YUWVIAPDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 74, 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 { 1476931974, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C75H124N14O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 147787126, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N 1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C( C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\C)/C(=O )N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN) NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC( =O)[C@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C" }, { 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 { 442, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1476931974, 10, -6 } } }, count { heavy-atom 105, atom-chiral 16, atom-chiral-def 16, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }