PC-Compound ::= { id { id cid 11105289 }, 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, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409 }, element { 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 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, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 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, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 109, 110, 110, 111, 111, 112, 112, 112, 113, 114, 114, 115, 115, 115, 116, 116, 117, 117, 117, 118, 118, 119, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 127, 128, 128, 129, 130, 130, 130, 131, 131, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 139, 139, 139, 140, 140, 141, 141, 142, 142, 142, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 148, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 153, 153, 154, 154, 155, 155, 156, 156, 156, 157, 157, 158, 158, 158, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 165, 165, 166, 166, 166, 167, 167, 168, 168, 170, 170, 171, 171, 172, 172, 173, 173, 174, 174, 174, 175, 175, 176, 176, 177, 177, 178, 178, 179, 179, 180, 180, 181, 181, 182, 182, 184, 184, 184, 185, 185, 185, 186, 186 }, aid2 { 58, 59, 59, 60, 81, 240, 82, 243, 85, 96, 89, 90, 83, 252, 87, 94, 86, 262, 88, 264, 92, 271, 95, 272, 96, 273, 103, 110, 97, 275, 104, 112, 99, 279, 105, 285, 106, 286, 107, 287, 108, 288, 111, 295, 113, 296, 114, 297, 123, 127, 120, 310, 124, 315, 125, 317, 128, 318, 129, 319, 131, 334, 142, 144, 135, 348, 140, 357, 151, 158, 141, 358, 143, 360, 146, 363, 148, 364, 147, 365, 149, 368, 152, 369, 153, 370, 155, 372, 157, 374, 159, 375, 164, 380, 165, 381, 169, 176, 399, 178, 400, 180, 401, 183, 186, 409, 116, 298, 299, 169, 177, 386, 183, 184, 402, 60, 61, 66, 63, 65, 64, 187, 62, 188, 189, 63, 68, 190, 191, 192, 67, 193, 194, 69, 195, 196, 197, 198, 199, 70, 72, 200, 201, 202, 203, 71, 204, 205, 73, 206, 207, 74, 208, 209, 210, 211, 212, 75, 213, 214, 76, 215, 216, 77, 217, 218, 78, 219, 220, 79, 221, 222, 80, 223, 224, 81, 225, 226, 82, 227, 228, 83, 229, 84, 230, 86, 231, 85, 232, 233, 88, 234, 92, 235, 90, 91, 236, 95, 238, 91, 93, 237, 98, 239, 241, 242, 99, 246, 94, 244, 245, 101, 247, 97, 248, 97, 102, 249, 100, 250, 251, 104, 253, 103, 254, 255, 106, 256, 257, 108, 258, 259, 105, 260, 107, 261, 109, 263, 114, 265, 111, 266, 115, 269, 110, 267, 268, 116, 270, 113, 274, 113, 117, 276, 277, 118, 278, 119, 121, 280, 281, 282, 120, 283, 284, 122, 289, 290, 291, 292, 124, 293, 126, 294, 123, 300, 125, 301, 132, 302, 128, 303, 131, 305, 129, 130, 304, 129, 306, 307, 133, 308, 309, 134, 311, 137, 138, 135, 139, 312, 136, 313, 314, 140, 316, 141, 320, 321, 322, 323, 324, 147, 325, 326, 327, 328, 149, 329, 143, 330, 143, 145, 331, 332, 146, 150, 333, 148, 335, 336, 148, 337, 156, 339, 338, 160, 342, 152, 340, 341, 154, 155, 343, 153, 344, 154, 345, 346, 347, 157, 349, 161, 351, 352, 159, 350, 159, 162, 353, 354, 163, 355, 356, 165, 166, 359, 164, 361, 362, 167, 366, 367, 168, 371, 169, 373, 376, 377, 378, 170, 171, 172, 379, 173, 382, 383, 384, 175, 385, 174, 387, 176, 388, 389, 179, 390, 178, 391, 182, 392, 180, 393, 181, 394, 181, 395, 396, 397, 183, 398, 185, 403, 404, 186, 405, 406, 407, 408 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, 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, 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, double, double, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 58, above 1, top 60, bottom 61, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 1, top 63, bottom 2, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 60, above 2, top 58, bottom 64, below 187, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 61, top 63, bottom 68, below 190, parity clockwise, type tetrahedral }, tetrahedral { center 67, above 64, top 72, bottom 70, below 200, parity counterclockwise, type tetrahedral }, tetrahedral { center 81, above 3, top 83, bottom 79, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 82, above 4, top 80, bottom 84, below 230, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 7, top 81, bottom 86, below 231, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 5, top 88, bottom 84, below 234, parity counterclockwise, type tetrahedral }, tetrahedral { center 86, above 9, top 83, bottom 92, below 235, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 8, top 91, bottom 90, below 236, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 10, top 85, bottom 95, below 238, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 6, top 91, bottom 93, below 237, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 6, top 87, bottom 98, below 239, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 11, top 99, bottom 86, below 246, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 8, top 93, bottom 101, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 12, top 97, bottom 88, below 248, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 5, top 97, bottom 13, below 102, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 15, top 96, bottom 95, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 99, above 17, top 92, bottom 104, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 14, top 105, bottom 100, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 16, top 107, bottom 99, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 18, top 103, bottom 109, below 263, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 19, top 114, bottom 101, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 20, top 111, bottom 104, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 21, top 102, bottom 115, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 14, top 109, bottom 116, below 270, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 22, top 107, bottom 113, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 16, top 113, bottom 117, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 23, top 112, bottom 111, below 277, parity counterclockwise, type tetrahedral }, tetrahedral { center 114, above 24, top 106, bottom 118, below 278, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 108, top 119, bottom 121, below 280, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 26, top 117, bottom 124, below 293, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 25, top 125, bottom 122, below 301, parity counterclockwise, type tetrahedral }, tetrahedral { center 124, above 27, top 120, bottom 132, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 28, top 128, bottom 123, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 25, top 129, bottom 130, below 304, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 29, top 125, bottom 129, below 306, parity clockwise, type tetrahedral }, tetrahedral { center 129, above 30, top 127, bottom 128, below 307, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 31, top 134, bottom 126, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 133, above 130, top 139, bottom 135, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 33, top 140, bottom 133, below 316, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 34, top 135, bottom 149, below 329, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 36, top 143, bottom 136, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 32, top 145, bottom 143, below 331, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 37, top 142, bottom 141, below 332, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 32, top 146, bottom 150, below 333, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 38, top 148, bottom 144, below 337, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 40, top 138, bottom 156, below 339, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 39, top 146, bottom 145, below 338, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 41, top 160, bottom 140, below 342, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 35, top 155, bottom 154, below 343, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 42, top 153, bottom 150, below 344, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 43, top 152, bottom 154, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 44, top 157, bottom 151, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 45, top 155, bottom 159, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 35, top 162, bottom 159, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 46, top 158, bottom 157, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 156, top 166, bottom 165, below 359, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 47, top 162, bottom 168, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 48, top 161, bottom 169, below 373, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 50, top 178, bottom 174, below 391, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 51, top 180, bottom 176, below 393, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 52, top 178, bottom 181, below 395, parity clockwise, type tetrahedral }, planar { left 118, ltop 114, lbottom 289, right 122, rtop 123, rbottom 300, parity same, type planar }, planar { left 121, ltop 115, lbottom 294, right 126, rtop 305, rbottom 131, parity opposite, type planar }, planar { left 132, ltop 124, lbottom 137, right 138, rtop 325, rbottom 147, parity opposite, type planar }, planar { left 168, ltop 164, lbottom 379, right 172, rtop 175, rbottom 385, parity same, type planar }, planar { left 170, ltop 167, lbottom 382, right 173, rtop 174, rbottom 387, parity same, type planar }, planar { left 175, ltop 172, lbottom 390, right 179, rtop 394, rbottom 181, parity opposite, type planar }, planar { left 177, ltop 56, lbottom 392, right 182, rtop 398, rbottom 183, parity opposite, 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, 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, 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wedge-down, wedge-up, wedge-up }, aid1 { 58, 59, 60, 62, 67, 81, 82, 83, 85, 86, 87, 88, 89, 90, 92, 94, 95, 96, 97, 99, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 120, 123, 124, 125, 127, 128, 129, 131, 133, 135, 140, 141, 142, 143, 144, 146, 147, 148, 149, 151, 152, 153, 155, 157, 158, 159, 161, 164, 165, 176, 178, 180 }, aid2 { 66, 65, 64, 68, 72, 3, 4, 7, 84, 9, 236, 10, 237, 98, 11, 101, 12, 13, 15, 17, 100, 261, 18, 19, 20, 21, 116, 22, 117, 23, 24, 119, 26, 122, 27, 28, 130, 29, 30, 31, 139, 33, 34, 36, 331, 37, 150, 38, 40, 39, 41, 154, 42, 43, 44, 45, 162, 46, 166, 47, 48, 50, 51, 52 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 525, 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 55 }, { 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 45 }, { 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 80 }, { 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 '00000371F07F3E00000000000000000000000000000122448000244891 224489000000000000001E00100800000D54E18006020802C00600880221565002800000200200 0808814800481B141200A10027500007D6009FB0C3F8FCFE4E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,1 1S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[( 2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R ,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1R,3R,5S,6R)-6-[2-[(2R,3R,5S)- 5-(aminomethyl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl]-4,7-dioxabicyclo[3.2.1]o ctan-3-yl]-3,4-dihydroxy-pent-1-enyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2 ,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-henicosa-3,5,12-trienyl]- 3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,3-dihydroxy-butyl]-4,5-dihydroxy-tetr ahydropyran-2-yl]-2,6,9,10-tetrahydroxy-3-methyl-dec-4-enyl]-3,4,5,6-tetrahydr oxy-tetrahydropyran-2-yl]-8-hydroxy-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1 ]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyl-dodecyl]-3,4,5-trihydroxy-tetrah ydropyran-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxo-pro p-1-enyl]-3,7-dimethyl-dec-6-enamide" }, { 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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,1 1S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[( 2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R ,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1R,3R,5S,6R)-6-[2-[(2R,3R,5S)- 5-(aminomethyl)-3-hydroxy-2-oxolanyl]ethyl]-4,7-dioxabicyclo[3.2.1]octan-3-yl] -3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxy-2-oxanyl]-2,8,9,10,17,18,19-heptah ydroxy-20-methyl-14-methyleneheneicosa-3,5,12-trienyl]-3,4,5-trihydroxy-2-oxan yl]-2,3-dihydroxybutyl]-4,5-dihydroxy-2-oxanyl]-2,6,9,10-tetrahydroxy-3-methyl dec-4-enyl]-3,4,5,6-tetrahydroxy-2-oxanyl]-8-hydroxynonyl]-1,3-dimethyl-6,8-di oxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-tr ihydroxy-2-oxanyl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxop rop-1-enyl]-3,7-dimethyl-6-decenamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,1 1S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[( 2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R ,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1R,3R,5S,6R)-6-[2-[(2R,3R,5S)- 5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-4,7-dioxabicyclo[3.2.1]octan-3-yl] -3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptah ydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2 -yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methy ldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-d ioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-t rihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxo prop-1-enyl]-3,7-dimethyldec-6-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,1 1S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[( 2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R ,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1R,3R,5S,6R)-6-[2-[(2R,3R,5S)- 5-(aminomethyl)-3-oxidanyl-oxolan-2-yl]ethyl]-4,7-dioxabicyclo[3.2.1]octan-3-y l]-3,4-bis(oxidanyl)pent-1-enyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-20-methyl-14-m ethylidene-2,8,9,10,17,18,19-heptakis(oxidanyl)henicosa-3,5,12-trienyl]-3,4,5- tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butyl]-4,5-bis(oxidanyl)oxan-2-yl]-3 -methyl-2,6,9,10-tetrakis(oxidanyl)dec-4-enyl]-3,4,5,6-tetrakis(oxidanyl)oxan- 2-yl]-8-oxidanyl-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-11-met hyl-1,2,3,4,5-pentakis(oxidanyl)dodecyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3,7-di methyl-2,5,8,9-tetrakis(oxidanyl)-N-[(E)-3-oxidanylidene-3-(3-oxidanylpropylam ino)prop-1-enyl]dec-6-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,1 1S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[( 2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z)-14-[(3 S,4R,5R,6R)-7-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1R,3R,5S,6R)-6-[2-[(2R,3R,5S) -5-(aminomethyl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl]-4,7-dioxabicyclo[3.2.1] octan-3-yl]-3,4-dihydroxy-pent-1-enyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]- 3,4,5-trihydroxy-6-methyl-heptyl]-2,8,9,10-tetrahydroxy-pentadeca-3,5,12,14-te traenyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,3-dihydroxy-butyl]-4,5-dihyd roxy-tetrahydropyran-2-yl]-2,6,9,10-tetrahydroxy-3-methyl-dec-4-enyl]-3,4,5,6- tetrahydroxy-tetrahydropyran-2-yl]-8-hydroxy-nonyl]-1,3-dimethyl-6,8-dioxabicy clo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyl-dodecyl]-3,4,5-trihydro xy-tetrahydropyran-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)- 3-keto-prop-1-enyl]-3,7-dimethyl-dec-6-enamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68 (7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53- 92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(15 5)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(1 46)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30- 65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9 -11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(1 41)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-8 6(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41- 21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150 ,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61, 130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+, 66-45+/t63-,64-,65-,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+ ,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,11 7-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "CWODDUGJZSCNGB-HQNRRURTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -66, 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 { 2679482948, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C129H223N3O54" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 268013862, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C (C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C( C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)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)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(= O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)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]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@ H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@ H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H]( /C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H] 6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H ](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)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@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@ @H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(= O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)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 { 103, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2678479594, 10, -6 } } }, count { heavy-atom 186, atom-chiral 64, atom-chiral-def 64, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } }