PC-Compound ::= { id { id cid 24770229 }, 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 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 48, 49, 49, 50, 50, 51, 52, 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, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 95, 95, 95, 96, 96, 96, 98, 98, 98, 99, 99, 99, 100, 100, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 106, 107, 107, 108, 108, 108, 109, 109, 110, 110, 111, 111, 111, 113, 113, 114, 114, 114, 114, 115, 115, 115, 116, 116, 117, 117, 117, 118, 118, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 125, 125, 125, 126, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 135, 135, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 143, 143, 144, 144, 145, 145, 145, 147, 147, 148, 150, 150, 151, 151, 152, 152, 152, 153, 153, 153, 155, 155, 158, 158, 158, 159, 159, 160, 160, 161, 161, 162, 162, 162, 164, 164, 164, 165, 165, 166, 166, 166, 167, 167, 168, 170, 172, 172, 172, 173, 173, 173, 174, 174, 174, 176, 176, 176, 178, 178, 179, 179, 180, 180, 180, 181, 181, 181, 183, 183, 184, 184, 185, 186, 186, 186, 187, 187, 187, 188, 188, 189, 189, 190, 190, 191, 191, 191, 192, 192, 194, 194, 194, 195, 195, 195, 196, 196, 197, 197, 199, 200, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 204, 204, 206, 206, 209, 209, 209, 210, 211, 211, 211, 213, 213, 214, 214, 215, 215, 219, 219, 220, 220, 221, 221, 222, 222, 222, 224, 226, 226, 227, 227, 228, 228, 230, 230, 230 }, aid2 { 5, 133, 4, 143, 6, 144, 167, 191, 196, 94, 97, 100, 263, 101, 105, 112, 123, 124, 127, 331, 127, 128, 134, 136, 147, 367, 142, 146, 155, 377, 148, 149, 154, 156, 157, 163, 169, 171, 175, 177, 182, 188, 407, 193, 198, 206, 419, 207, 420, 205, 207, 208, 210, 212, 216, 217, 218, 221, 425, 223, 426, 231, 427, 225, 224, 229, 91, 97, 239, 94, 95, 241, 96, 105, 249, 101, 103, 250, 107, 124, 271, 112, 122, 274, 115, 134, 285, 113, 148, 286, 116, 142, 293, 123, 138, 298, 128, 132, 299, 131, 146, 306, 137, 157, 318, 136, 162, 319, 141, 154, 321, 149, 153, 322, 150, 156, 330, 139, 175, 332, 152, 163, 337, 145, 171, 340, 164, 169, 348, 168, 170, 351, 165, 193, 358, 180, 182, 361, 173, 210, 372, 177, 200, 373, 186, 205, 382, 194, 217, 392, 195, 216, 393, 198, 211, 395, 192, 224, 400, 202, 208, 401, 212, 213, 402, 225, 228, 418, 218, 421, 422, 229, 423, 424, 91, 92, 93, 232, 94, 233, 98, 234, 235, 236, 237, 238, 99, 101, 240, 97, 100, 242, 243, 244, 245, 102, 246, 247, 104, 248, 109, 110, 108, 112, 251, 252, 253, 254, 113, 107, 111, 255, 256, 123, 257, 127, 258, 259, 118, 261, 119, 262, 120, 121, 260, 264, 265, 116, 117, 266, 267, 124, 125, 268, 128, 269, 129, 130, 270, 126, 272, 126, 273, 278, 279, 280, 275, 276, 277, 133, 136, 281, 135, 282, 283, 284, 287, 289, 290, 288, 291, 292, 134, 144, 294, 143, 149, 295, 296, 297, 159, 160, 146, 147, 300, 154, 301, 302, 140, 156, 303, 151, 304, 305, 155, 163, 307, 150, 308, 309, 310, 311, 157, 158, 312, 172, 313, 165, 314, 315, 161, 170, 167, 169, 316, 166, 177, 317, 181, 320, 176, 323, 324, 178, 325, 179, 326, 168, 184, 171, 327, 328, 174, 182, 329, 333, 334, 183, 335, 336, 338, 339, 189, 341, 342, 343, 344, 175, 187, 345, 190, 346, 347, 207, 349, 350, 185, 353, 185, 354, 188, 198, 352, 355, 356, 357, 203, 204, 197, 359, 360, 193, 201, 362, 218, 364, 365, 209, 363, 199, 366, 214, 215, 192, 368, 369, 208, 370, 196, 212, 371, 205, 206, 374, 375, 376, 199, 378, 379, 216, 380, 381, 229, 383, 384, 217, 221, 385, 219, 386, 220, 387, 222, 388, 389, 390, 391, 213, 225, 230, 394, 396, 397, 226, 398, 227, 399, 223, 403, 223, 404, 405, 406, 408, 409, 410, 228, 231, 411, 231, 412, 413, 414, 415, 416, 417 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, single, single, single, single, double, double, double, double, double, double, double, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 90, above 91, top 93, bottom 92, below 232, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 54, top 90, bottom 94, below 233, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 55, top 99, bottom 101, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 56, top 100, bottom 97, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 9, top 96, bottom 104, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 57, top 108, bottom 112, below 251, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 58, top 106, bottom 123, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 60, top 125, bottom 124, below 268, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 62, top 114, bottom 128, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 59, top 133, bottom 136, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 65, top 144, bottom 134, below 294, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 64, top 143, bottom 149, below 295, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 66, top 147, bottom 146, below 300, parity counterclockwise, type tetrahedral }, tetrahedral { center 139, above 71, top 140, bottom 156, below 303, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 68, top 155, bottom 163, below 307, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 73, top 158, bottom 157, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 20, top 137, bottom 172, below 313, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 72, top 167, bottom 169, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 69, top 166, bottom 177, below 317, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 23, top 141, bottom 181, below 320, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 74, top 174, bottom 182, below 329, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 78, top 187, bottom 175, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 77, top 188, bottom 198, below 352, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 80, top 201, bottom 193, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 35, top 180, bottom 209, below 363, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 84, top 191, bottom 208, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 81, top 196, bottom 212, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 82, top 206, bottom 205, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 202, above 85, top 221, bottom 217, below 385, parity counterclockwise, type tetrahedral }, tetrahedral { center 206, above 38, top 195, bottom 222, below 388, parity clockwise, type tetrahedral }, tetrahedral { center 211, above 83, top 230, bottom 225, below 394, 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 }, conformers { { x { { 539467, 10, -4 }, { 195839, 10, -4 }, { 266777, 10, -4 }, { 205179, 10, -4 }, { 544436, 10, -4 }, { 258437, 10, -4 }, { 342875, 10, -4 }, { 252412, 10, -4 }, { 210372, 10, -4 }, { 427387, 10, -4 }, { 166642, 10, -4 }, { 496004, 10, -4 }, { 297158, 10, -4 }, { 303358, 10, -4 }, { 49439, 10, -3 }, { 486, 10, -1 }, { 157908, 10, -4 }, { 294724, 10, -4 }, { 490268, 10, -4 }, { 32379, 10, -3 }, { 146886, 10, -4 }, { 304819, 10, -4 }, { 270275, 10, -4 }, { 95656, 10, -4 }, { 148447, 10, -4 }, { 277296, 10, -4 }, { 15062, 10, -3 }, { 360013, 10, -4 }, { 247528, 10, -4 }, { 251878, 10, -4 }, { 422056, 10, -4 }, { 168402, 10, -4 }, { 82189, 10, -4 }, { 342345, 10, -4 }, { 409974, 10, -4 }, { 47806, 10, -4 }, { 426923, 10, -4 }, { 26092, 10, -4 }, { 37756, 10, -3 }, { 28723, 10, -4 }, { 365552, 10, -4 }, { 49809, 10, -3 }, { 196871, 10, -4 }, { 230643, 10, -4 }, { 40652, 10, -4 }, { 34531, 10, -3 }, { 190647, 10, -4 }, { 409143, 10, -4 }, { 66107, 10, -4 }, { 34838, 10, -3 }, { 495661, 10, -4 }, { 54047, 10, -3 }, { 47865, 10, -4 }, { 28294, 10, -3 }, { 369195, 10, -4 }, { 197787, 10, -4 }, { 446401, 10, -4 }, { 293, 10, -1 }, { 505475, 10, -4 }, { 289742, 10, -4 }, { 123753, 10, -4 }, { 158643, 10, -4 }, { 283382, 10, -4 }, { 172263, 10, -4 }, { 296351, 10, -4 }, { 348495, 10, -4 }, { 473062, 10, -4 }, { 262708, 10, -4 }, { 130423, 10, -4 }, { 157555, 10, -4 }, { 169205, 10, -4 }, { 234886, 10, -4 }, { 407614, 10, -4 }, { 282421, 10, -4 }, { 158864, 10, -4 }, 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aromatic, aromatic, aromatic, wedge-down, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 75, 75, 90, 91, 95, 96, 100, 102, 102, 103, 107, 109, 110, 115, 116, 118, 119, 122, 131, 132, 135, 135, 137, 139, 141, 145, 147, 151, 151, 152, 153, 155, 159, 160, 161, 161, 164, 168, 173, 178, 179, 180, 183, 183, 184, 186, 188, 189, 190, 190, 192, 194, 195, 197, 202, 203, 204, 206, 211, 214, 215, 219, 220, 226, 227 }, aid2 { 168, 170, 93, 233, 99, 242, 9, 109, 110, 108, 106, 118, 119, 125, 114, 126, 126, 281, 294, 295, 159, 160, 300, 140, 307, 158, 20, 161, 170, 316, 166, 23, 178, 179, 168, 184, 174, 189, 187, 185, 185, 352, 203, 204, 197, 201, 35, 199, 214, 215, 370, 371, 374, 199, 221, 219, 220, 38, 230, 226, 227, 223, 223, 231, 231 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 786, 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 53 }, { 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 46 }, { 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 31 }, { 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 '00000371F07FFE007000000000000000000000000001600000003060C1 83000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C00828020312220 08D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA000000000020000400000000004 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/C142H196N36O47S6/c1-13-66(6)112-137(220)165-87(41-7 4-24-18-15-19-25-74)128(211)164-92(47-111(199)200)130(213)168-94-58-226-228-60 -96-133(216)167-93(57-179)132(215)169-95-59-227-230-63-99(172-141(224)117(72(1 2)184)177-125(208)82(36-37-110(197)198)155-103(190)52-152-123(94)206)135(218)1 61-86(40-73-22-16-14-17-23-73)127(210)159-83(38-64(2)3)119(202)150-55-108(195) 175-114(69(9)181)140(223)171-98(136(219)162-88(43-76-30-34-79(186)35-31-76)131 (214)178-116(71(11)183)138(221)154-67(7)118(201)147-51-106(193)158-96)62-231-2 29-61-97(170-126(209)84(39-65(4)5)156-104(191)53-149-121(204)89(44-77-48-145-8 1-27-21-20-26-80(77)81)163-129(212)91(46-101(144)188)157-105(192)54-153-124(95 )207)134(217)160-85(42-75-28-32-78(185)33-29-75)120(203)151-56-109(196)174-113 (68(8)180)139(222)166-90(45-100(143)187)122(205)148-49-102(189)146-50-107(194) 173-115(70(10)182)142(225)176-112/h14-35,48,64-72,82-99,112-117,145,179-186H,1 3,36-47,49-63H2,1-12H3,(H2,143,187)(H2,144,188)(H,146,189)(H,147,201)(H,148,20 5)(H,149,204)(H,150,202)(H,151,203)(H,152,206)(H,153,207)(H,154,221)(H,155,190 )(H,156,191)(H,157,192)(H,158,193)(H,159,210)(H,160,217)(H,161,218)(H,162,219) (H,163,212)(H,164,211)(H,165,220)(H,166,222)(H,167,216)(H,168,213)(H,169,215)( H,170,209)(H,171,223)(H,172,224)(H,173,194)(H,174,196)(H,175,195)(H,176,225)(H ,177,208)(H,178,214)(H,197,198)(H,199,200)/t66-,67-,68+,69+,70+,71+,72+,82-,83 -,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,11 4-,115-,116-,117-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "IPKDLCAJYLENNX-SQIGPISNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -63, 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 { 3350241138, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C142H196N36O47S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 335167864, 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)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC( C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C( =O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O) CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76)CC(C)C)C(=O)NC(C(=O)N C(C(=O)NC(C(=O)NCC(=O)N3)C)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)NC( =O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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]2CSSC[C@H ]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H ](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC( =O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[ C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76 )CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)[C@@H](C)O)CC8=CC =C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2= O)CCC(=O)O)[C@@H](C)O)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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 { 145, 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 { 3349237784, 10, -6 } } }, count { heavy-atom 231, 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 } }