PC-Compound ::= { id { id cid 49799160 }, 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, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442 }, 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, 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, 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, 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 } }, 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, 30, 31, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 44, 45, 45, 46, 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, 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, 87, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 97, 97, 97, 98, 98, 98, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 116, 116, 117, 117, 117, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 125, 125, 126, 127, 127, 127, 128, 128, 128, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 141, 141, 141, 142, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 151, 151, 151, 152, 153, 153, 154, 154, 156, 156, 156, 158, 158, 158, 161, 161, 161, 162, 162, 162, 163, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 170, 170, 171, 171, 171, 173, 174, 174, 176, 176, 176, 177, 177, 177, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 183, 183, 183, 185, 186, 186, 186, 187, 187, 188, 188, 188, 189, 189, 191, 191, 192, 192, 193, 193, 193, 195, 195, 195, 196, 196, 197, 197, 197, 199, 199, 199, 200, 200, 200, 202, 202, 202, 203, 203, 203, 204, 204, 205, 205, 206, 206, 206, 207, 207, 207, 209, 209, 209, 210, 210, 210, 211, 211, 212, 212, 213, 213, 213, 214, 214, 214, 217, 217, 217, 218, 218, 218, 219, 219, 221, 221, 221, 223, 223 }, aid2 { 3, 114, 4, 116, 141, 145, 6, 154, 191, 95, 96, 99, 100, 106, 107, 115, 118, 124, 126, 129, 142, 143, 148, 343, 150, 152, 155, 157, 159, 160, 163, 170, 386, 169, 174, 390, 172, 173, 175, 178, 403, 178, 184, 406, 192, 410, 184, 185, 190, 194, 198, 201, 208, 216, 435, 215, 222, 85, 88, 95, 86, 91, 96, 93, 107, 246, 94, 106, 247, 99, 105, 254, 100, 108, 255, 109, 126, 273, 112, 124, 274, 115, 119, 276, 118, 131, 285, 125, 142, 298, 129, 138, 302, 132, 152, 314, 143, 151, 322, 146, 160, 328, 147, 163, 329, 150, 161, 332, 149, 173, 334, 155, 165, 339, 153, 169, 340, 157, 158, 341, 159, 176, 348, 168, 172, 358, 164, 185, 359, 175, 179, 367, 188, 190, 380, 182, 198, 383, 193, 194, 389, 189, 208, 398, 201, 206, 405, 196, 220, 411, 207, 215, 422, 219, 431, 432, 220, 436, 437, 220, 438, 222, 439, 440, 223, 441, 442, 87, 99, 224, 90, 100, 225, 89, 226, 227, 89, 228, 229, 230, 231, 92, 232, 233, 92, 234, 235, 236, 237, 95, 97, 238, 96, 98, 239, 101, 103, 240, 102, 104, 241, 110, 242, 243, 111, 244, 245, 248, 249, 250, 251, 252, 253, 114, 115, 256, 109, 112, 116, 118, 257, 113, 258, 259, 260, 261, 262, 263, 264, 117, 265, 120, 121, 266, 267, 268, 269, 270, 123, 271, 272, 122, 129, 275, 277, 278, 280, 279, 281, 282, 127, 130, 283, 133, 134, 125, 128, 284, 132, 135, 286, 287, 136, 137, 288, 289, 290, 291, 143, 292, 293, 294, 295, 139, 296, 140, 297, 299, 300, 301, 303, 307, 308, 304, 305, 306, 148, 150, 309, 144, 310, 144, 311, 147, 312, 313, 146, 315, 149, 316, 317, 154, 318, 155, 319, 320, 321, 159, 323, 156, 157, 324, 153, 162, 325, 326, 327, 166, 330, 331, 160, 170, 333, 174, 175, 335, 178, 336, 337, 164, 167, 338, 171, 172, 342, 184, 344, 345, 180, 181, 346, 169, 177, 347, 349, 350, 187, 351, 352, 182, 353, 354, 190, 192, 355, 183, 356, 357, 186, 194, 360, 364, 365, 366, 361, 362, 363, 368, 369, 196, 370, 371, 189, 199, 200, 372, 204, 205, 191, 201, 373, 195, 374, 375, 376, 377, 378, 197, 198, 379, 203, 381, 382, 384, 385, 202, 387, 388, 394, 395, 396, 391, 392, 393, 213, 214, 397, 209, 399, 400, 211, 401, 212, 402, 210, 215, 404, 208, 218, 407, 219, 408, 409, 217, 412, 413, 216, 414, 216, 415, 416, 417, 418, 419, 420, 421, 221, 423, 424, 222, 425, 426, 427, 428, 223, 429, 430, 433, 434 }, 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, single, single, double, double, double, single, single, double, single, single, single, single, double, double, double, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, 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, 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, double, 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 } }, stereo { tetrahedral { center 85, above 48, top 87, bottom 99, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 49, top 90, bottom 100, below 225, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 50, top 97, bottom 95, below 238, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 51, top 98, bottom 96, below 239, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 93, top 103, bottom 101, below 240, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 94, top 102, bottom 104, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 52, top 114, bottom 115, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 53, top 116, bottom 118, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 54, top 113, bottom 106, below 258, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 55, top 117, bottom 107, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 56, top 122, bottom 129, below 275, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 119, top 127, bottom 130, below 283, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 58, top 128, bottom 124, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 59, top 148, bottom 150, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 62, top 154, bottom 142, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 63, top 141, bottom 155, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 65, top 145, bottom 159, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 61, top 156, bottom 157, below 324, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 67, top 162, bottom 152, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 68, top 170, bottom 160, below 333, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 64, top 174, bottom 175, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 71, top 167, bottom 163, below 338, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 66, top 171, bottom 172, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 168, above 70, top 177, bottom 169, below 347, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 69, top 192, bottom 190, below 355, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 72, top 186, bottom 194, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 188, above 73, top 191, bottom 201, below 373, parity clockwise, type tetrahedral }, tetrahedral { center 189, above 76, top 195, bottom 185, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 75, top 197, bottom 198, below 379, parity clockwise, type tetrahedral }, tetrahedral { center 206, above 77, top 215, bottom 210, below 404, parity counterclockwise, type tetrahedral }, tetrahedral { center 207, above 79, top 218, bottom 208, below 407, 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, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442 }, conformers { { x { { 1, 10, 1 }, { 183333, 10, -4 }, { 5, 10, 0 }, { 1875, 10, -2 }, { 146154, 10, -4 }, { 35714, 10, -4 }, { 125, 10, -1 }, { 53846, 10, -4 }, { 1125, 10, -2 }, { 16667, 10, -4 }, { 64286, 10, -4 }, { 115385, 10, -4 }, { 157143, 10, -4 }, { 1, 10, 1 }, { 11875, 10, -3 }, { 77778, 10, -4 }, { 178571, 10, -4 }, { 122222, 10, -4 }, { 83333, 10, -4 }, { 16875, 10, -3 }, { 18125, 10, -3 }, { 5625, 10, -3 }, { 625, 10, -2 }, { 130769, 10, -4 }, { 1, 10, 0 }, { 121429, 10, -4 }, { 1, 10, 0 }, { 154545, 10, -4 }, { 69231, 10, -4 }, { 166667, 10, -4 }, { 91667, 10, -4 }, { 172727, 10, -4 }, { 18, 10, 0 }, { 85, 10, -1 }, { 95, 10, -1 }, { 116667, 10, -4 }, { 38462, 10, -4 }, { 15, 10, 0 }, { 8333, 10, -4 }, { 1, 10, 0 }, { 184211, 10, -4 }, { 176923, 10, -4 }, { 9091, 10, -4 }, { 7692, 10, -4 }, { 53846, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { 9, 10, 0 }, { 69231, 10, -4 }, { 108333, 10, -4 }, { 78571, 10, -4 }, { 75, 10, -1 }, { 5, 10, 0 }, { 1, 10, 1 }, { 115385, 10, -4 }, { 185714, 10, -4 }, { 83333, 10, -4 }, { 125, 10, -1 }, { 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134, 138, 139, 140, 146, 147, 149, 151, 153, 158, 161, 164, 165, 168, 176, 179, 187, 187, 188, 189, 193, 204, 205, 206, 207, 211, 212 }, aid2 { 87, 90, 238, 239, 103, 104, 114, 116, 113, 117, 275, 130, 133, 134, 128, 139, 140, 148, 144, 144, 154, 141, 145, 156, 162, 170, 174, 167, 171, 177, 192, 186, 204, 205, 191, 195, 197, 211, 212, 210, 218, 216, 216 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 744, 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 50 }, { 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 42 }, { 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 40 }, { 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 '00000371F07FFE00700000000000000000000000000162C00000306000 000000000000014000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A02000 0988818E08888A763E82D93394700026F613989807BFDFA28E2000000000000000400000000000 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/C139H219N37O41S6/c1-17-71(14)108-136(215)162-88(58- 179)121(200)160-89(59-180)124(203)170-105(68(8)9)132(211)157-81(48-66(4)5)111( 190)146-54-100(184)150-91-61-219-218-60-90-113(192)148-53-99(183)149-80(41-42- 102(186)187)116(195)159-86(56-177)122(201)164-94-64-222-220-62-92(163-123(202) 87(57-178)161-125(91)204)126(205)153-77(32-23-25-43-140)114(193)155-84(51-98(1 42)182)119(198)151-78(33-24-26-44-141)117(196)169-107(70(12)13)134(213)167-93( 63-221-223-65-95(129(208)172-108)166-131(210)97-36-29-46-175(97)137(216)109(72 (15)18-2)173-120(199)83(49-74-30-21-20-22-31-74)158-133(212)106(69(10)11)171-1 28(94)207)127(206)154-82(50-75-37-39-76(181)40-38-75)118(197)152-79(34-27-45-1 45-139(143)144)115(194)156-85(52-103(188)189)112(191)147-55-101(185)168-104(67 (6)7)135(214)174-110(73(16)19-3)138(217)176-47-28-35-96(176)130(209)165-90/h20 -22,30-31,37-40,66-73,77-97,104-110,177-181H,17-19,23-29,32-36,41-65,140-141H2 ,1-16H3,(H2,142,182)(H,146,190)(H,147,191)(H,148,192)(H,149,183)(H,150,184)(H, 151,198)(H,152,197)(H,153,205)(H,154,206)(H,155,193)(H,156,194)(H,157,211)(H,1 58,212)(H,159,195)(H,160,200)(H,161,204)(H,162,215)(H,163,202)(H,164,201)(H,16 5,209)(H,166,210)(H,167,213)(H,168,185)(H,169,196)(H,170,203)(H,171,207)(H,172 ,208)(H,173,199)(H,174,214)(H,186,187)(H,188,189)(H4,143,144,145)/t71-,72+,73- ,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,9 6+,97+,104+,105+,106+,107+,108+,109+,110+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "BCYJBUHPQWOPTH-QJUFSFBYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -81, 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 { 32554547, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C139H219N37O41S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 325683946, 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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC 3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C )CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC) C(C)C)CC(=O)O)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2 =O)CO)CO)CCC(=O)O)CC(C)C)C(C)C)CO)CO" }, { 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[ C@H](C(=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]4C SSC[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)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C )C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[ C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@H](C)CC)C(C)C)CC(=O)O)CCCNC(=N)N)C C8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC( C)C)C(C)C)CO)CO" }, { 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 { 137, 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 { 3254451346, 10, -6 } } }, count { heavy-atom 223, 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 1001 } }