PC-Compounds ::= { { id { id cid 44147138 }, 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, 230, 231, 232 }, element { o, o, o, o, 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, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 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, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 47, 48, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 62, 62, 65, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 70, 70, 71, 71, 71, 71, 72, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82 }, aid2 { 63, 221, 64, 222, 63, 64, 37, 43, 44, 38, 45, 46, 9, 11, 83, 84, 10, 12, 85, 86, 13, 87, 88, 14, 89, 90, 15, 91, 92, 16, 93, 94, 17, 95, 96, 18, 97, 98, 19, 99, 100, 20, 101, 102, 21, 103, 104, 22, 105, 106, 23, 107, 108, 24, 109, 110, 25, 111, 112, 26, 113, 114, 27, 115, 116, 28, 117, 118, 29, 119, 120, 30, 121, 122, 31, 123, 124, 32, 125, 126, 33, 127, 128, 34, 129, 130, 35, 131, 132, 36, 133, 134, 37, 135, 136, 38, 137, 138, 39, 139, 140, 40, 141, 142, 143, 144, 145, 146, 41, 147, 148, 42, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 49, 51, 169, 170, 50, 52, 171, 172, 53, 173, 174, 54, 175, 176, 55, 177, 178, 56, 179, 180, 57, 181, 182, 58, 183, 184, 59, 185, 186, 60, 187, 188, 61, 189, 190, 62, 191, 192, 63, 193, 194, 64, 195, 196, 65, 197, 66, 198, 67, 199, 68, 200, 69, 201, 202, 70, 203, 204, 77, 205, 78, 206, 73, 75, 207, 208, 74, 76, 209, 210, 77, 211, 212, 78, 213, 214, 79, 215, 216, 80, 217, 218, 219, 220, 81, 223, 224, 82, 225, 226, 227, 228, 229, 230, 231, 232 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, 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 } }, stereo { planar { left 61, ltop 57, lbottom 197, right 65, rtop 67, rbottom 199, parity same, type planar }, planar { left 62, ltop 58, lbottom 198, right 66, rtop 68, rbottom 200, parity same, type planar }, planar { left 69, ltop 67, lbottom 205, right 77, rtop 73, rbottom 219, parity same, type planar }, planar { left 70, ltop 68, lbottom 206, right 78, rtop 74, rbottom 220, 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, 230, 231, 232 }, conformers { { x { { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 135273, 10, -4 }, { 135273, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 143933, 10, -4 }, { 143933, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 152594, 10, -4 }, { 152594, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 161254, 10, -4 }, { 161254, 10, -4 }, { 169914, 10, -4 }, { 169914, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 135273, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 126613, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 135273, 10, -4 }, { 135273, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 148608, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 156579, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 165239, 10, -4 }, { 157269, 10, -4 }, { 165239, 10, -4 }, { 157269, 10, -4 }, { 166814, 10, -4 }, { 175284, 10, -4 }, { 173014, 10, -4 }, { 166814, 10, -4 }, { 175284, 10, -4 }, { 173014, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 131982, 10, -4 }, { 131982, 10, -4 }, { 124492, 10, -4 }, { 120507, 10, -4 }, { 124492, 10, -4 }, { 120507, 10, -4 }, { 140643, 10, -4 }, { 140643, 10, -4 }, { 132719, 10, -4 }, { 128733, 10, -4 }, { 132719, 10, -4 }, { 128733, 10, -4 }, { 120507, 10, -4 }, { 124492, 10, -4 }, { 120507, 10, -4 }, { 124492, 10, -4 }, { 111847, 10, -4 }, { 115832, 10, -4 }, { 111847, 10, -4 }, { 115832, 10, -4 }, { 140643, 10, -4 }, { 140643, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 124058, 10, -4 }, { 120073, 10, -4 }, { 124058, 10, -4 }, { 120073, 10, -4 }, { 112392, 10, -4 }, { 103923, 10, -4 }, { 106192, 10, -4 }, { 112392, 10, -4 }, { 103923, 10, -4 }, { 106192, 10, -4 } }, y { { 15, 10, -1 }, { 115369, 10, -4 }, { 0, 10, 0 }, { 100369, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 268508, 10, -4 }, { 221939, 10, -4 }, { 263508, 10, -4 }, { 216939, 10, -4 }, { 268508, 10, -4 }, { 253508, 10, -4 }, { 221939, 10, -4 }, { 206939, 10, -4 }, { 1, 10, 0 }, { 110369, 10, -4 }, { 15, 10, -1 }, { 115369, 10, -4 }, { 15, 10, -1 }, { 115369, 10, -4 }, { 1, 10, 0 }, { 110369, 10, -4 }, { 1, 10, 0 }, { 110369, 10, -4 }, { 15, 10, -1 }, { 115369, 10, -4 }, { 15, 10, -1 }, { 115369, 10, -4 }, { 1, 10, 0 }, { 110369, 10, -4 }, { 1, 10, 0 }, { 110369, 10, -4 }, { 15, 10, -1 }, { 115369, 10, -4 }, { 25, 10, -1 }, { 125369, 10, -4 }, { 3, 10, 0 }, { 130369, 10, -4 }, { 55, 10, -1 }, { 155369, 10, -4 }, { 45, 10, -1 }, { 145369, 10, -4 }, { 6, 10, 0 }, { 160369, 10, -4 }, { 4, 10, 0 }, { 140369, 10, -4 }, { 7, 10, 0 }, { 170369, 10, -4 }, { 75, 10, -1 }, { 175369, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 258759, 10, -4 }, { 258759, 10, -4 }, { 212189, 10, -4 }, { 212189, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 273258, 10, -4 }, { 273258, 10, -4 }, { 226688, 10, -4 }, { 226688, 10, -4 }, { 258139, 10, -4 }, { 260408, 10, -4 }, { 268877, 10, -4 }, { 211569, 10, -4 }, { 213839, 10, -4 }, { 222308, 10, -4 }, { 273877, 10, -4 }, { 271608, 10, -4 }, { 263139, 10, -4 }, { 253508, 10, -4 }, { 247308, 10, -4 }, { 253508, 10, -4 }, { 227308, 10, -4 }, { 225039, 10, -4 }, { 216569, 10, -4 }, { 206939, 10, -4 }, { 200739, 10, -4 }, { 206939, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 10562, 10, -3 }, { 10562, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 120119, 10, -4 }, { 120119, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 120119, 10, -4 }, { 120119, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 10562, 10, -3 }, { 10562, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 10562, 10, -3 }, { 10562, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 120119, 10, -4 }, { 120119, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 120119, 10, -4 }, { 120119, 10, -4 }, { 38, 10, -2 }, { 104169, 10, -4 }, { 119, 10, -2 }, { 112269, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 131195, 10, -4 }, { 124293, 10, -4 }, { 269, 10, -2 }, { 127269, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 154293, 10, -4 }, { 161195, 10, -4 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { 146446, 10, -4 }, { 139543, 10, -4 }, { 61077, 10, -4 }, { 54174, 10, -4 }, { 161446, 10, -4 }, { 154543, 10, -4 }, { 431, 10, -2 }, { 143469, 10, -4 }, { 119, 10, -2 }, { 112269, 10, -4 }, { 68923, 10, -4 }, { 75826, 10, -4 }, { 169293, 10, -4 }, { 176195, 10, -4 }, { 80369, 10, -4 }, { 781, 10, -2 }, { 69631, 10, -4 }, { 180739, 10, -4 }, { 178469, 10, -4 }, { 17, 10, 0 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 443, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 62 }, { 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 "2021.10.14" }, value binary '00000371F07F38000000000000000000000000000000000000000000 00000000000000000000001E00000800000800C18004020803000200880020D208000000002000 0008080108000800001200810004400004800008000398C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno ic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N,N-dimethyl-1-octadecanamine;(9Z,12Z)-octadeca-9,12-dieno ic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N,N-dimethyloctadecan-1-amine;(9Z,12< I>Z)-octadeca-9,12-dienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dimethyl(stearyl)amine;(9Z,12Z)-octadeca-9,12-dienoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C20H43N.2C18H32O2/c2*1-4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)2 0/h2*4-20H2,1-3H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;;2*7-6-,10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NEQAZPQRINNBIN-YZIKIUMYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1155.15956127" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C76H150N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1156.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCN(C)C.CCCCCC=CCC =CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCN(C)C.CCCCC/C=C\ C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 811, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1155.15956127" } }, count { heavy-atom 82, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 1 } } }