PC-Compound ::= { id { id cid 44575208 }, 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, 410, 411, 412, 413 }, element { s, s, s, s, s, s, 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, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 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, 61, 62, 62, 62, 63, 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, 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, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 89, 89, 89, 91, 91, 91, 93, 93, 93, 94, 94, 94, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 101, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 107, 107, 109, 109, 110, 110, 111, 111, 111, 112, 112, 114, 114, 114, 115, 116, 116, 117, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 123, 123, 123, 124, 125, 126, 126, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 137, 137, 138, 139, 139, 139, 140, 140, 141, 141, 143, 143, 143, 145, 145, 145, 146, 146, 149, 149, 150, 150, 151, 151, 151, 152, 152, 153, 153, 153, 154, 154, 154, 156, 156, 156, 157, 157, 157, 160, 160, 161, 161, 161, 162, 162, 162, 164, 164, 164, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 169, 169, 170, 170, 170, 173, 173, 173, 174, 175, 176, 176, 177, 177, 177, 178, 178, 179, 179, 181, 181, 182, 182, 183, 183, 183, 185, 185, 186, 186, 186, 188, 188, 188, 189, 189, 189, 190, 190, 190, 194, 194, 194, 195, 195, 195, 196, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 206, 207, 207, 207, 209, 209 }, aid2 { 3, 107, 4, 110, 135, 145, 6, 150, 177, 88, 90, 92, 95, 100, 105, 108, 113, 115, 122, 125, 136, 142, 146, 331, 144, 147, 148, 155, 158, 159, 163, 165, 366, 171, 174, 175, 180, 391, 185, 393, 180, 187, 396, 184, 191, 192, 193, 196, 202, 208, 79, 81, 88, 83, 86, 92, 84, 100, 230, 90, 98, 234, 91, 105, 237, 95, 103, 242, 102, 115, 256, 108, 111, 260, 109, 125, 266, 113, 131, 274, 121, 124, 275, 116, 136, 277, 122, 134, 290, 126, 144, 297, 143, 147, 311, 142, 153, 312, 140, 155, 313, 141, 158, 320, 148, 162, 322, 149, 172, 326, 152, 174, 329, 157, 159, 330, 154, 175, 334, 163, 173, 337, 171, 186, 360, 178, 184, 364, 176, 196, 369, 172, 371, 372, 179, 192, 373, 172, 374, 188, 193, 375, 191, 194, 385, 197, 202, 392, 203, 406, 407, 208, 410, 411, 209, 412, 413, 80, 90, 210, 82, 211, 212, 82, 213, 214, 215, 216, 85, 95, 217, 88, 89, 218, 87, 219, 220, 87, 221, 222, 223, 224, 94, 96, 225, 92, 93, 226, 97, 99, 227, 101, 228, 229, 231, 232, 233, 104, 235, 236, 107, 108, 238, 239, 240, 241, 102, 243, 244, 245, 106, 246, 110, 113, 247, 248, 249, 250, 109, 112, 251, 252, 253, 254, 117, 255, 257, 258, 114, 122, 259, 118, 121, 119, 123, 261, 116, 120, 262, 263, 264, 265, 124, 127, 128, 267, 268, 129, 130, 269, 270, 271, 272, 273, 133, 126, 132, 276, 137, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 142, 288, 289, 139, 291, 292, 138, 293, 146, 148, 294, 140, 295, 296, 141, 138, 298, 299, 149, 300, 301, 147, 302, 150, 303, 144, 151, 304, 152, 305, 306, 307, 308, 309, 310, 314, 315, 160, 316, 317, 163, 318, 156, 159, 319, 155, 161, 321, 164, 323, 324, 158, 165, 325, 168, 169, 166, 167, 327, 170, 171, 328, 180, 332, 333, 335, 336, 341, 342, 343, 338, 339, 340, 181, 344, 182, 345, 346, 347, 348, 184, 185, 349, 179, 176, 183, 350, 178, 351, 352, 191, 353, 354, 355, 187, 358, 187, 359, 189, 356, 357, 361, 362, 193, 198, 363, 190, 192, 365, 195, 367, 368, 199, 200, 370, 201, 202, 376, 203, 377, 378, 197, 204, 379, 380, 381, 382, 206, 383, 384, 386, 387, 388, 205, 389, 390, 394, 395, 208, 397, 398, 207, 399, 400, 401, 402, 403, 209, 404, 405, 408, 409 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, single, single, single, single, double, single, single, double, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, 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, 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, double, 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, 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 } }, stereo { tetrahedral { center 79, above 43, top 80, bottom 90, below 210, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 44, top 85, bottom 95, below 217, parity clockwise, type tetrahedral }, tetrahedral { center 84, above 45, top 89, bottom 88, below 218, parity counterclockwise, type tetrahedral }, tetrahedral { center 89, above 84, top 96, bottom 94, below 225, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 47, top 93, bottom 92, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 91, top 99, bottom 97, below 227, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 46, top 107, bottom 108, below 238, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 49, top 106, bottom 100, below 246, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 48, top 110, bottom 113, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 51, top 117, bottom 105, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 50, top 114, bottom 122, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 111, top 123, bottom 119, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 54, top 120, bottom 115, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 56, top 132, bottom 125, below 276, parity counterclockwise, type tetrahedral }, tetrahedral { center 134, above 55, top 146, bottom 148, below 294, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 59, top 135, bottom 147, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 60, top 150, bottom 136, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 57, top 151, bottom 144, below 304, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 63, top 145, bottom 163, below 318, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 58, top 156, bottom 159, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 65, top 161, bottom 155, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 64, top 165, bottom 158, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 61, top 170, bottom 171, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 66, top 185, bottom 184, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 69, top 183, bottom 175, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 68, top 177, bottom 191, below 353, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 67, top 198, bottom 193, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 73, top 190, bottom 192, below 365, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 188, top 200, bottom 199, below 370, parity counterclockwise, type tetrahedral }, tetrahedral { center 194, above 74, top 201, bottom 202, below 376, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 75, top 204, bottom 196, below 379, parity counterclockwise, 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, 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, 410, 411, 412, 413 }, conformers { { x { { 86535, 10, -4 }, { 137057, 10, -4 }, { 86494, 10, -4 }, { 142942, 10, -4 }, { 110873, 10, -4 }, { 116758, 10, -4 }, { 83606, 10, -4 }, { 8013, 10, -3 }, { 113701, 10, -4 }, { 119386, 10, -4 }, { 93518, 10, -4 }, { 9806, 10, -3 }, { 7069, 10, -3 }, { 127299, 10, -4 }, { 102173, 10, -4 }, { 63539, 10, -4 }, { 88306, 10, -4 }, { 110817, 10, -4 }, { 127222, 10, -4 }, { 99301, 10, -4 }, { 84163, 10, -4 }, { 77799, 10, -4 }, { 10633, 10, -3 }, { 57743, 10, -4 }, { 118433, 10, -4 }, { 124124, 10, -4 }, { 144766, 10, -4 }, { 130181, 10, -4 }, { 121853, 10, -4 }, { 151907, 10, -4 }, { 5381, 10, -3 }, { 15189, 10, -3 }, { 173645, 10, -4 }, { 148164, 10, -4 }, { 4386, 10, -3 }, { 140706, 10, -4 }, { 133682, 10, -4 }, { 169076, 10, -4 }, { 130366, 10, -4 }, { 7175, 10, -3 }, { 116794, 10, -4 }, { 101795, 10, -4 }, { 90885, 10, -4 }, { 106717, 10, -4 }, { 95213, 10, -4 }, { 87874, 10, -4 }, { 101412, 10, -4 }, { 116525, 10, -4 }, { 100348, 10, -4 }, { 81104, 10, -4 }, { 96186, 10, -4 }, { 117661, 10, -4 }, { 123629, 10, -4 }, { 105688, 10, -4 }, { 82198, 10, -4 }, { 91654, 10, -4 }, { 88348, 10, -4 }, { 116963, 10, -4 }, { 77248, 10, -4 }, { 110602, 10, -4 }, { 100039, 10, -4 }, { 78267, 10, -4 }, { 164237, 10, -4 }, { 114514, 10, -4 }, { 69224, 10, -4 }, { 160595, 10, -4 }, { 126255, 10, -4 }, { 142531, 10, -4 }, { 77876, 10, -4 }, { 89314, 10, -4 }, { 171423, 10, -4 }, { 72238, 10, -4 }, { 147317, 10, -4 }, { 120255, 10, -4 }, { 97277, 10, -4 }, { 25602, 10, -4 }, { 88951, 10, -4 }, { 126655, 10, -4 }, { 89714, 10, -4 }, { 78683, 10, -4 }, { 89165, 10, -4 }, { 78189, 10, -4 }, { 114807, 10, -4 }, { 93653, 10, -4 }, { 122897, 10, -4 }, { 109807, 10, -4 }, { 119807, 10, -4 }, { 92204, 10, -4 }, { 86255, 10, -4 }, { 88706, 10, -4 }, { 103203, 10, -4 }, { 104979, 10, -4 }, { 103052, 10, -4 }, { 76729, 10, -4 }, { 115756, 10, -4 }, { 88384, 10, -4 }, { 111635, 10, -4 }, { 8723, 10, -3 }, { 94131, 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aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 53, 53, 79, 83, 84, 89, 91, 93, 98, 102, 103, 109, 111, 112, 112, 114, 116, 118, 118, 124, 126, 127, 133, 134, 137, 140, 141, 143, 152, 153, 154, 157, 160, 160, 162, 168, 169, 173, 176, 178, 181, 182, 186, 188, 190, 194, 197 }, aid2 { 121, 124, 210, 217, 218, 96, 226, 99, 238, 106, 247, 117, 259, 118, 121, 123, 120, 124, 127, 133, 132, 137, 138, 146, 138, 302, 303, 151, 318, 156, 161, 165, 168, 169, 170, 181, 182, 185, 183, 353, 187, 187, 198, 365, 200, 201, 204 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 694, 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 45 }, { 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 39 }, { 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 35 }, { 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 '00000371F07FFE00700000000000000000000000000162C58000306000 00000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B12220 09D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA000000000020000400000000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C131H204N36O36S6/c1-16-64(9)100-125(198)140-52-96(1 74)145-87-57-205-204-56-86-107(180)139-51-95(173)144-79(40-41-97(175)176)110(1 83)152-84(54-169)116(189)156-90-60-208-206-58-88(155-117(190)85(55-170)153-118 (87)191)119(192)148-76(31-22-24-42-132)109(182)150-82(49-94(134)172)113(186)14 6-77(32-23-25-43-133)111(184)160-99(63(7)8)127(200)159-89(120(193)149-80(47-71 -36-38-73(171)39-37-71)112(185)147-78(33-26-44-137-131(135)136)108(181)142-70( 15)106(179)164-102(66(11)18-3)129(202)166-45-27-34-92(166)123(196)157-86)59-20 7-209-61-91(122(195)163-101(65(10)17-2)128(201)154-83(53-168)115(188)143-68(13 )104(177)141-69(14)105(178)162-100)158-124(197)93-35-28-46-167(93)130(203)103( 67(12)19-4)165-114(187)81(151-126(199)98(62(5)6)161-121(90)194)48-72-50-138-75 -30-21-20-29-74(72)75/h20-21,29-30,36-39,50,62-70,76-93,98-103,138,168-171H,16 -19,22-28,31-35,40-49,51-61,132-133H2,1-15H3,(H2,134,172)(H,139,180)(H,140,198 )(H,141,177)(H,142,181)(H,143,188)(H,144,173)(H,145,174)(H,146,186)(H,147,185) (H,148,192)(H,149,193)(H,150,182)(H,151,199)(H,152,183)(H,153,191)(H,154,201)( H,155,190)(H,156,189)(H,157,196)(H,158,197)(H,159,200)(H,160,184)(H,161,194)(H ,162,178)(H,163,195)(H,164,179)(H,165,187)(H,175,176)(H4,135,136,137)/t64-,65- ,66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,9 0-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GKMYQVYOZWLZEC-SOLBYISXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -53, 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 { 3050359678, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C131H204N36O36S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 305163106, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4 CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C( =O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC 6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C( C)CC)C)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)C O)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C @H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(= O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@ H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O )[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(= O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)C)CCCNC(=N)N)CC9=CC=C (C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O" }, { 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 { 127, 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 { 3049356323, 10, -6 } } }, count { heavy-atom 209, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }