PC-Compound ::= { id { id cid 44239114 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 66, 67, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 107, 108, 109, 109, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 116, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 142, 142, 143, 143, 144, 144, 145, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200 }, aid2 { 43, 79, 44, 80, 45, 81, 46, 82, 43, 44, 45, 46, 99, 111, 100, 112, 101, 113, 102, 114, 16, 18, 19, 20, 15, 17, 21, 25, 17, 22, 26, 18, 27, 28, 43, 45, 44, 46, 23, 29, 24, 30, 23, 31, 24, 32, 24, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 47, 48, 51, 52, 49, 50, 40, 53, 54, 42, 55, 56, 49, 59, 50, 60, 57, 58, 57, 61, 58, 62, 61, 63, 62, 63, 59, 64, 60, 65, 66, 67, 68, 69, 70, 71, 72, 65, 73, 74, 68, 70, 69, 71, 73, 74, 75, 76, 75, 76, 77, 78, 77, 78, 78, 83, 201, 202, 84, 203, 204, 85, 205, 206, 86, 207, 208, 87, 88, 89, 90, 91, 92, 93, 94, 95, 209, 96, 210, 97, 211, 98, 212, 100, 213, 99, 214, 102, 215, 101, 216, 103, 217, 103, 218, 104, 219, 104, 220, 105, 105, 106, 106, 107, 108, 221, 222, 108, 109, 110, 115, 117, 116, 118, 119, 223, 224, 120, 225, 226, 121, 227, 228, 122, 229, 230, 116, 123, 124, 129, 130, 131, 132, 125, 231, 232, 126, 233, 234, 127, 235, 236, 128, 237, 238, 133, 134, 135, 136, 137, 239, 240, 138, 241, 242, 139, 243, 244, 140, 245, 246, 141, 247, 142, 248, 143, 249, 144, 250, 147, 251, 148, 252, 149, 253, 150, 254, 151, 255, 256, 152, 257, 258, 153, 259, 260, 154, 261, 262, 145, 263, 145, 264, 146, 265, 146, 266, 157, 158, 155, 267, 155, 268, 156, 269, 156, 270, 159, 271, 272, 160, 273, 274, 161, 275, 276, 162, 277, 278, 163, 164, 165, 166, 167, 168, 169, 170, 171, 279, 280, 172, 281, 282, 173, 283, 284, 174, 285, 286, 175, 176, 177, 178, 179, 180, 293, 294, 295, 290, 291, 292, 287, 288, 289, 296, 297, 298, 299, 300, 301, 302, 303, 304, 181, 305, 306, 182, 307, 308, 183, 309, 310, 184, 311, 312, 313, 314, 315, 316, 317, 321, 318, 319, 320, 322, 323, 330, 327, 328, 329, 324, 325, 326, 185, 331, 332, 186, 333, 334, 187, 335, 336, 188, 337, 338, 189, 339, 340, 190, 341, 342, 191, 343, 344, 192, 345, 346, 193, 347, 348, 194, 349, 350, 195, 351, 352, 196, 353, 354, 197, 355, 356, 198, 357, 358, 199, 359, 360, 200, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374 }, order { single, single, single, single, single, single, single, single, 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, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { tetrahedral { center 14, above 15, top 17, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 22, below 26, parity any, type tetrahedral }, tetrahedral { center 18, above 13, top 16, bottom 44, below 46, parity any, 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, 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 }, conformers { { x { { 97478, 10, -4 }, { 139655, 10, -4 }, { 131974, 10, -4 }, { 158522, 10, -4 }, { 104684, 10, -4 }, { 153756, 10, -4 }, { 129726, 10, -4 }, { 163864, 10, -4 }, { 146386, 10, -4 }, { 173884, 10, -4 }, { 192795, 10, -4 }, { 202018, 10, -4 }, { 138228, 10, -4 }, { 12464, 10, -3 }, { 11598, 10, -3 }, { 138669, 10, -4 }, { 115977, 10, -4 }, { 1471, 10, -2 }, { 14224, 10, -3 }, { 124801, 10, -4 }, { 1333, 10, -2 }, { 11598, 10, -3 }, { 1333, 10, -2 }, { 12464, 10, -3 }, { 124801, 10, -4 }, { 10688, 10, -3 }, { 156218, 10, -4 }, { 130923, 10, -4 }, { 1513, 10, -2 }, { 11582, 10, -3 }, { 14224, 10, -3 }, { 10688, 10, -3 }, { 158662, 10, -4 }, { 12077, 10, -3 }, { 134681, 10, -4 }, { 101012, 10, -4 }, { 1513, 10, -2 }, { 1068, 10, -2 }, { 11582, 10, -3 }, { 1068, 10, -2 }, { 150645, 10, -4 }, { 130465, 10, -4 }, { 106493, 10, -4 }, { 144572, 10, -4 }, { 125893, 10, -4 }, { 154225, 10, -4 }, { 164297, 10, -4 }, { 110817, 10, -4 }, { 15666, 10, -3 }, { 96666, 10, -4 }, { 136463, 10, -4 }, { 91865, 10, -4 }, { 118593, 10, -4 }, { 96491, 10, -4 }, { 172173, 10, -4 }, { 12181, 10, -3 }, { 153141, 10, -4 }, { 89067, 10, -4 }, { 171415, 10, -4 }, { 112553, 10, -4 }, { 128636, 10, -4 }, { 89856, 10, -4 }, { 98806, 10, -4 }, { 141436, 10, -4 }, { 131952, 10, -4 }, { 131026, 10, -4 }, { 84803, 10, -4 }, { 137891, 10, -4 }, { 91184, 10, -4 }, { 121001, 10, -4 }, { 81298, 10, -4 }, { 89271, 10, -4 }, { 80438, 10, -4 }, { 73911, 10, -4 }, { 110563, 10, -4 }, { 81023, 10, -4 }, { 72454, 10, -4 }, { 75231, 10, -4 }, { 89612, 10, -4 }, { 132718, 10, -4 }, { 14189, 10, -3 }, { 16849, 10, -3 }, { 83483, 10, -4 }, { 124282, 10, -4 }, { 147972, 10, -4 }, { 178128, 10, -4 }, { 86655, 10, -4 }, { 79553, 10, -4 }, { 115752, 10, -4 }, { 11498, 10, -3 }, { 157887, 10, -4 }, { 144138, 10, -4 }, { 185254, 10, -4 }, { 180642, 10, -4 }, { 85143, 10, -4 }, { 78117, 10, -4 }, { 105786, 10, -4 }, { 105512, 10, -4 }, { 15022, 10, -3 }, { 163969, 10, -4 }, { 190281, 10, -4 }, { 194893, 10, -4 }, { 79282, 10, -4 }, { 96587, 10, -4 }, { 160135, 10, -4 }, { 197406, 10, -4 }, { 82961, 10, -4 }, { 88877, 10, -4 }, { 7316, 10, -3 }, { 85403, 10, -4 }, { 152468, 10, -4 }, { 179966, 10, -4 }, { 202434, 10, -4 }, { 211657, 10, -4 }, { 69473, 10, -4 }, { 75636, 10, -4 }, { 67018, 10, -4 }, { 91725, 10, -4 }, { 148634, 10, -4 }, { 189881, 10, -4 }, { 204947, 10, -4 }, { 214171, 10, -4 }, { 59578, 10, -4 }, { 72015, 10, -4 }, { 154716, 10, -4 }, { 195963, 10, -4 }, { 214586, 10, -4 }, { 22381, 10, -3 }, { 57113, 10, -4 }, { 70783, 10, -4 }, { 101596, 10, -4 }, { 88176, 10, -4 }, { 55885, 10, -4 }, { 53376, 10, -4 }, { 78277, 10, -4 }, { 62132, 10, -4 }, { 150882, 10, -4 }, { 205878, 10, -4 }, { 2171, 10, -2 }, { 226323, 10, -4 }, { 50972, 10, -4 }, { 64642, 10, -4 }, { 107918, 10, -4 }, { 94498, 10, -4 }, { 54736, 10, -4 }, { 104369, 10, -4 }, { 45991, 10, -4 }, { 43482, 10, -4 }, { 74656, 10, -4 }, { 58511, 10, -4 }, { 156964, 10, -4 }, { 21196, 10, -3 }, { 226739, 10, -4 }, { 235962, 10, -4 }, { 39789, 10, -4 }, { 64773, 10, -4 }, { 48595, 10, -4 }, { 110691, 10, -4 }, { 15313, 10, -3 }, { 221876, 10, -4 }, { 229253, 10, -4 }, { 238476, 10, -4 }, { 29894, 10, -4 }, { 61152, 10, -4 }, { 42454, 10, -4 }, { 40703, 10, -4 }, { 56487, 10, -4 }, { 117014, 10, -4 }, { 102943, 10, -4 }, { 118439, 10, -4 }, { 159212, 10, -4 }, { 227957, 10, -4 }, { 238892, 10, -4 }, { 248115, 10, -4 }, { 2, 10, 0 }, { 31343, 10, -4 }, { 28446, 10, -4 }, { 57531, 10, -4 }, { 5183, 10, -3 }, { 70473, 10, -4 }, { 155378, 10, -4 }, { 237873, 10, -4 }, { 241405, 10, -4 }, { 25524, 10, -3 }, { 16146, 10, -3 }, { 243954, 10, -4 }, { 251044, 10, -4 }, { 264879, 10, -4 }, { 157626, 10, -4 }, { 25387, 10, -3 }, { 253558, 10, -4 }, { 272005, 10, -4 }, { 163708, 10, -4 }, { 259952, 10, -4 }, { 263197, 10, -4 }, { 281644, 10, -4 }, { 159874, 10, -4 }, { 269867, 10, -4 }, { 265711, 10, -4 }, { 288769, 10, -4 }, { 83636, 10, -4 }, { 93754, 10, -4 }, { 138459, 10, -4 }, { 129146, 10, -4 }, { 147391, 10, -4 }, { 14003, 10, -3 }, { 16559, 10, -3 }, { 167902, 10, -4 }, { 92833, 10, -4 }, { 73611, 10, -4 }, { 117648, 10, -4 }, { 115378, 10, -4 }, { 160264, 10, -4 }, { 13799, 10, -3 }, { 183695, 10, -4 }, { 176224, 10, -4 }, { 90879, 10, -4 }, { 71917, 10, -4 }, { 104772, 10, -4 }, { 104215, 10, -4 }, { 163906, 10, -4 }, { 203383, 10, -4 }, { 157694, 10, -4 }, { 15666, 10, -3 }, { 174464, 10, -4 }, { 181826, 10, -4 }, { 203022, 10, -4 }, { 208614, 10, -4 }, { 212245, 10, -4 }, { 217837, 10, -4 }, { 143407, 10, -4 }, { 144442, 10, -4 }, { 195383, 10, -4 }, { 188021, 10, -4 }, { 204359, 10, -4 }, { 198767, 10, -4 }, { 213583, 10, -4 }, { 20799, 10, -3 }, { 159942, 10, -4 }, { 158908, 10, 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 66, 67, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 83, 83, 84, 84, 85, 85, 86, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 107, 107, 108, 109, 110, 115, 117, 117, 118, 118, 123, 123, 124, 124, 129, 130, 131, 132, 133, 134, 135, 136, 141, 142, 143, 144, 147, 148, 149, 150 }, aid2 { 25, 26, 46, 23, 29, 24, 30, 23, 31, 24, 32, 24, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 47, 48, 51, 52, 49, 50, 40, 53, 54, 42, 55, 56, 49, 59, 50, 60, 57, 58, 57, 61, 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implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { 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 64 }, { 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 '00000371F07C3C00000000000000000000001830000183060C103060C1 830608000000015400001A00000000000E04A09802320EC0000400880220D20800020800202000 0888010608880C27368C311A823820A5E01508A807C8E8FC8FC000030800100000800006100020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C188H174O12/c1-17-21-25-29-33-37-41-45-49-53-81-193 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release "2012.02.08" }, value sval "WOAXEMDZQMLUFL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 539, 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 { 2625307241, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C188H174O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 262538596, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC=C(C=C4)C5= C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17C2 2C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%21 =C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=C% 10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCC CCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C= C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC=C(C=C4)C5= C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17C2 2C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%21 =C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=C% 10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCC CCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C= C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC" }, { 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 { 142, 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 { 2623300531, 10, -6 } } }, count { heavy-atom 200, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }