PC-Compound ::= { id { id cid 11980449 }, 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, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380 }, element { v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, v, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 88, value -1 }, { aid 90, value -1 }, { aid 114, value -1 }, { aid 115, value -1 }, { aid 116, value -1 }, { aid 117, value -1 }, { aid 118, value -1 }, { aid 119, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 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, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 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, 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, 84, 85, 85, 86, 86, 87, 87, 88, 89, 89, 90, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 106, 106, 107, 107, 108, 108, 110, 110, 111, 111, 112, 112, 113, 113, 114, 115, 116, 117, 118, 119, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 138, 139, 139, 140, 141, 141, 142, 143, 145, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 154, 154, 155, 155, 156, 157, 159, 159, 159, 160, 160, 160, 161, 162, 163, 163, 163, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 172, 172, 172, 173, 173, 174, 175, 176, 176, 177, 178, 178, 179, 180, 180, 181, 182, 183, 186, 187, 189, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 199, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 203, 204, 205, 206 }, aid2 { 25, 29, 30, 48, 49, 54, 25, 29, 31, 50, 51, 69, 25, 30, 31, 52, 53, 70, 26, 33, 34, 63, 68, 91, 26, 33, 36, 65, 74, 92, 27, 35, 37, 66, 71, 93, 27, 35, 38, 67, 75, 94, 26, 34, 36, 72, 76, 95, 27, 37, 38, 73, 77, 96, 28, 39, 40, 78, 79, 97, 28, 39, 41, 81, 82, 98, 28, 40, 41, 80, 83, 99, 32, 44, 46, 85, 86, 89, 32, 44, 47, 84, 87, 105, 32, 46, 47, 88, 90, 109, 43, 55, 58, 100, 102, 120, 42, 56, 57, 101, 107, 121, 42, 56, 59, 103, 106, 122, 43, 55, 60, 104, 108, 123, 42, 57, 59, 114, 116, 124, 43, 58, 60, 115, 117, 125, 45, 61, 62, 110, 111, 126, 45, 61, 64, 112, 113, 127, 45, 62, 64, 118, 119, 128, 129, 209, 130, 210, 131, 211, 132, 212, 133, 213, 134, 214, 135, 215, 136, 216, 147, 217, 148, 218, 149, 219, 150, 220, 151, 221, 152, 222, 159, 223, 160, 224, 163, 225, 166, 226, 167, 227, 168, 228, 169, 229, 170, 230, 172, 231, 137, 235, 141, 236, 138, 237, 139, 238, 140, 239, 142, 240, 241, 242, 192, 243, 193, 244, 194, 245, 195, 246, 196, 247, 197, 248, 201, 249, 202, 250, 144, 251, 203, 252, 143, 253, 145, 254, 146, 255, 154, 262, 155, 263, 156, 264, 157, 265, 174, 266, 173, 267, 171, 268, 175, 269, 161, 273, 162, 274, 164, 278, 165, 279, 176, 286, 177, 287, 153, 288, 178, 292, 180, 293, 179, 294, 158, 295, 296, 181, 183, 315, 182, 316, 188, 317, 187, 318, 186, 319, 198, 335, 199, 336, 200, 337, 189, 338, 206, 345, 204, 349, 205, 350, 184, 185, 190, 207, 191, 208, 232, 233, 234, 256, 257, 258, 259, 260, 261, 270, 271, 272, 275, 276, 277, 280, 281, 282, 283, 284, 285, 289, 290, 291, 138, 143, 144, 140, 145, 146, 142, 153, 158, 144, 146, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 158, 156, 161, 157, 162, 164, 165, 320, 321, 322, 323, 324, 325, 164, 165, 326, 327, 328, 329, 330, 331, 332, 333, 334, 339, 340, 341, 342, 343, 344, 346, 347, 348, 174, 182, 351, 352, 353, 175, 183, 184, 185, 177, 189, 191, 179, 187, 190, 181, 186, 188, 184, 185, 188, 190, 191, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 199, 205, 208, 204, 207, 372, 373, 374, 375, 376, 377, 378, 379, 380, 206, 208, 207 }, order { complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, double, complex, complex, complex, complex, complex, 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, double, double, 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, double, single, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double } }, 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, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380 }, conformers { { x { { 870105, 10, -4 }, { 88134, 10, -3 }, { 888936, 10, -4 }, { 838816, 10, -4 }, { 876869, 10, -4 }, { 959378, 10, -4 }, { 927488, 10, -4 }, { 2, 10, 0 }, { 933873, 10, -4 }, { 897671, 10, -4 }, { 175462, 10, -2 }, { 175441, 10, -2 }, { 699915, 10, -4 }, { 758788, 10, -4 }, { 685697, 10, -4 }, { 698623, 10, 0 }, { 862826, 10, -4 }, { 880674, 10, -4 }, { 711915, 10, 0 }, { 830124, 10, -4 }, { 711917, 10, 0 }, { 439427, 10, -2 }, { 439589, 10, -2 }, { 127852, 10, -1 }, { 879115, 10, -4 }, { 832517, 10, -4 }, { 943701, 10, -4 }, { 441497, 10, -3 }, { 872861, 10, -4 }, { 878233, 10, -4 }, { 891179, 10, -4 }, { 719891, 10, -4 }, { 139788, 10, -2 }, { 139014, 10, 0 }, { 101346, 10, 0 }, { 138885, 10, 0 }, { 942597, 10, -4 }, { 926569, 10, -4 }, { 101346, 10, 0 }, { 140268, 10, -2 }, { 175408, 10, -2 }, { 829364, 10, -4 }, { 696852, 10, 0 }, { 725555, 10, -4 }, { 174597, 10, -1 }, { 695471, 10, -4 }, { 758036, 10, -4 }, { 861096, 10, -4 }, { 788332, 10, -4 }, { 875105, 10, -4 }, { 918687, 10, -4 }, { 972752, 10, -4 }, { 731421, 10, -4 }, { 880044, 10, -4 }, { 506644, 10, 1 }, { 871154, 10, -4 }, { 810015, 10, -4 }, { 713687, 10, 0 }, { 695832, 10, -3 }, { 711916, 10, 0 }, { 439527, 10, -2 }, { 178336, 10, 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596415, 10, -2 }, { 847808, 10, -4 }, { 734329, 10, 0 }, { 811235, 10, -4 }, { 711918, 10, 0 }, { 110369, 10, -1 }, { 139066, 10, -1 }, { 698623, 10, 0 }, { 871426, 10, -4 }, { 887562, 10, -4 }, { 711916, 10, 0 }, { 830319, 10, -4 }, { 711918, 10, 0 }, { 439385, 10, -2 }, { 439491, 10, -2 }, { 127843, 10, -1 }, { 873829, 10, -4 }, { 823216, 10, -4 }, { 944072, 10, -4 }, { 441497, 10, -3 }, { 861383, 10, -4 }, { 885434, 10, -4 }, { 900933, 10, -4 }, { 712986, 10, -4 }, { 85887, 10, -3 }, { 865105, 10, -4 }, { 935386, 10, -4 }, { 953565, 10, -4 }, { 773504, 10, -4 }, { 790756, 10, -4 }, { 849107, 10, -4 }, { 85135, 10, -3 }, { 948515, 10, -4 }, { 883961, 10, -4 }, { 139881, 10, -2 }, { 139015, 10, 0 }, { 101346, 10, 0 }, { 138885, 10, 0 }, { 933, 10, -1 }, { 913959, 10, -4 }, { 763039, 10, -4 }, { 849411, 10, -4 }, { 947107, 10, -4 }, { 914104, 10, -4 }, { 101035, 10, -3 }, { 829925, 10, -4 }, { 101346, 10, 0 }, { 140268, 10, -2 }, { 862438, 10, -4 }, { 933449, 10, -4 }, { 17533, 10, -1 }, { 83938, 10, -3 }, { 914881, 10, -4 }, { 837335, 10, -4 }, { 696851, 10, 0 }, { 731448, 10, -4 }, { 174606, 10, -1 }, { 705395, 10, -4 }, { 805959, 10, -4 }, { 757824, 10, -4 }, { 912774, 10, -4 }, { 872895, 10, -4 }, { 916289, 10, -4 }, { 175632, 10, -2 }, { 17562, 10, -1 }, { 758011, 10, -4 }, { 777209, 10, -4 }, { 68596, 10, -3 }, { 678069, 10, -4 }, { 89646, 10, -3 }, { 116778, 10, 1 }, { 862548, 10, -4 }, { 134243, 10, 1 }, { 502667, 10, 0 }, { 78227, 10, -3 }, { 151473, 10, 1 }, { 562407, 10, -2 }, { 792999, 10, -4 }, { 883361, 10, -2 }, { 506644, 10, 1 }, { 863179, 10, -4 }, { 803272, 10, -4 }, { 713688, 10, 0 }, { 694836, 10, -3 }, { 711915, 10, 0 }, { 879115, 10, -4 }, { 86921, 10, -3 }, { 711916, 10, 0 }, { 439622, 10, -2 }, { 178334, 10, -1 }, { 782985, 10, -2 }, { 439475, 10, -2 }, { 109449, 10, -1 }, { 439385, 10, -2 }, { 711917, 10, 0 }, { 142908, 10, -1 }, { 873852, 10, -4 }, { 83024, 10, -3 }, { 949896, 10, -4 }, { 440877, 10, -3 }, { 867178, 10, -4 }, { 879178, 10, 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"2012.11.26" }, value ival 104 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 74 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07C3E00000001000000000000000000489000000000244891 224489000048000000001A00000800000804008002020000000200800000400000000000002000 000800000000091400000000001000000000011000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3, 4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3, 4-trihydroxy-1-cyclobuta-1,3-dienolate;vanadium;dihydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3, 4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxidanylidenevan adium;2,3,4-tris(oxidanyl)cyclobuta-1,3-dien-1-olate;vanadium;dihydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclobuta-1,3-diene-1,2,3,4-tetrol;ketovanadium;methanol;2,3 ,4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/12C4H4O4.32CH4O.2H2O.22O.24V/c12*5-1-2(6)4(8)3(1)7; 32*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12*5-8H;32*2H,1H3;2*1H 2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XPBRBSQKUZLUTL-UHFFFAOYSA-F" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4019472054, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C80H172O104V24-8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 402075528, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO. CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(= C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O. C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O )[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.O.O.O=[V].O=[V].O=[V].O= [V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O= [V].O=[V].O=[V].O=[V].O=[V].O=[V].[V].[V]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO. CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(= C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O. C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O )[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.O.O.O=[V].O=[V].O=[V].O= [V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O= [V].O=[V].O=[V].O=[V].O=[V].O=[V].[V].[V]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 202, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4019472054, 10, -6 } } }, count { heavy-atom 208, 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 70, tautomers 1001 } }