PC-Compound ::= { id { id cid 46882325 }, 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 }, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 42, 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, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 91, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 98, 99, 99, 101, 101, 101, 102, 103, 103, 103, 105, 105, 105, 106, 106, 107, 107, 107, 108, 109, 109, 109, 111, 111, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 120, 120, 120, 121, 123, 123, 124, 124, 124, 126, 126, 126, 127, 127, 128, 128, 128, 129, 129, 129, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 135, 135, 135, 137, 137, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 143, 143, 143, 144, 144, 144, 145, 146, 146, 146, 148, 148, 148, 151, 151, 152, 152, 152, 154, 154, 154, 155, 155, 157, 157, 157, 158, 158, 159, 159, 159, 160, 160, 160, 161, 162, 162, 163, 163, 165, 166, 166, 167, 167, 168, 168, 168, 169, 169, 169, 171, 171, 171, 172, 172, 172, 173, 173, 173, 176, 176, 176, 177, 177, 177, 179, 179, 179, 180, 180, 181, 181, 181, 182, 182, 182, 183, 184, 184, 186, 186, 186, 188, 188, 189, 189, 190, 190, 191, 191, 192, 192, 193, 193, 194, 194, 196, 196, 196, 197, 197, 197, 202, 202, 202 }, aid2 { 2, 99, 124, 4, 113, 141, 6, 162, 167, 90, 91, 100, 102, 104, 108, 110, 119, 283, 121, 122, 125, 130, 134, 136, 138, 149, 324, 145, 147, 149, 150, 153, 158, 338, 156, 161, 164, 165, 170, 174, 175, 183, 185, 377, 185, 187, 195, 383, 198, 200, 204, 86, 89, 91, 90, 93, 214, 94, 97, 102, 92, 108, 226, 100, 103, 231, 104, 117, 237, 106, 121, 246, 110, 115, 248, 111, 130, 259, 114, 263, 264, 122, 126, 267, 125, 133, 278, 123, 145, 281, 127, 138, 282, 136, 140, 295, 137, 150, 299, 142, 161, 308, 147, 157, 309, 151, 165, 315, 153, 160, 316, 155, 178, 325, 156, 330, 331, 164, 168, 332, 166, 175, 339, 163, 183, 342, 172, 174, 345, 170, 179, 348, 178, 362, 363, 178, 366, 184, 199, 369, 187, 196, 372, 191, 198, 373, 190, 201, 374, 192, 203, 379, 197, 200, 380, 199, 384, 385, 199, 386, 201, 387, 388, 201, 389, 203, 390, 391, 203, 392, 204, 393, 394, 87, 90, 205, 88, 206, 207, 89, 208, 209, 210, 211, 92, 99, 212, 98, 100, 213, 95, 104, 215, 96, 216, 217, 97, 218, 219, 220, 221, 101, 222, 223, 224, 225, 107, 227, 228, 106, 105, 110, 229, 109, 112, 230, 113, 232, 114, 233, 234, 111, 118, 235, 236, 119, 238, 239, 240, 241, 242, 243, 244, 245, 116, 122, 247, 120, 249, 250, 125, 251, 252, 253, 254, 255, 256, 257, 128, 129, 258, 123, 131, 260, 127, 261, 262, 132, 134, 265, 136, 266, 268, 269, 273, 270, 271, 272, 137, 149, 274, 275, 144, 276, 277, 138, 146, 279, 135, 139, 147, 280, 284, 285, 148, 286, 287, 143, 153, 288, 142, 289, 290, 150, 291, 152, 154, 292, 156, 293, 294, 151, 296, 297, 298, 155, 300, 301, 158, 302, 159, 303, 304, 305, 306, 307, 310, 311, 162, 164, 312, 313, 314, 317, 318, 319, 167, 170, 320, 163, 321, 322, 169, 323, 166, 173, 326, 327, 328, 171, 174, 329, 180, 333, 334, 177, 335, 336, 175, 176, 337, 185, 340, 341, 181, 343, 344, 184, 346, 347, 182, 187, 349, 188, 189, 190, 350, 351, 186, 352, 353, 191, 354, 355, 192, 356, 357, 193, 358, 194, 359, 360, 361, 364, 365, 367, 368, 195, 370, 195, 371, 200, 375, 376, 198, 202, 378, 204, 381, 382 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, double, 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, double, 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, double, 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, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 86, above 44, top 87, bottom 90, below 205, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 47, top 99, bottom 91, below 212, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 45, top 98, bottom 100, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 46, top 95, bottom 104, below 215, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 48, top 105, bottom 110, below 229, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 103, top 112, bottom 109, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 50, top 113, bottom 102, below 232, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 52, top 119, bottom 108, below 238, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 51, top 116, bottom 122, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 56, top 131, bottom 121, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 54, top 132, bottom 134, below 265, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 57, top 124, bottom 136, below 266, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 55, top 146, bottom 138, below 279, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 134, top 147, bottom 139, below 280, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 58, top 143, bottom 153, below 288, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 60, top 141, bottom 150, below 291, parity clockwise, type tetrahedral }, tetrahedral { center 143, above 140, top 154, bottom 152, below 292, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 62, top 158, bottom 145, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 61, top 162, bottom 164, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 160, above 63, top 167, bottom 170, below 320, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 68, top 169, bottom 161, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 67, top 173, bottom 165, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 66, top 171, bottom 174, below 329, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 69, top 176, bottom 175, below 337, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 70, top 182, bottom 187, below 349, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 78, top 202, bottom 198, below 378, 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 }, conformers { { x { { 97095, 10, -4 }, { 88274, 10, -4 }, { 232041, 10, -4 }, { 222581, 10, -4 }, { 61925, 10, -4 }, { 52537, 10, -4 }, { 150394, 10, -4 }, { 129589, 10, -4 }, { 160129, 10, -4 }, { 246755, 10, -4 }, { 206871, 10, -4 }, { 133944, 10, -4 }, { 159677, 10, -4 }, { 155874, 10, -4 }, { 274965, 10, -4 }, { 148387, 10, -4 }, { 150385, 10, -4 }, { 16321, 10, -3 }, { 128825, 10, -4 }, { 51966, 10, -4 }, { 94822, 10, -4 }, { 293976, 10, -4 }, { 277673, 10, -4 }, { 10961, 10, -3 }, { 287451, 10, -4 }, { 194505, 10, -4 }, { 30908, 10, -4 }, { 280485, 10, -4 }, { 155319, 10, -4 }, { 193824, 10, -4 }, { 97705, 10, -4 }, { 254305, 10, -4 }, { 52368, 10, -4 }, { 153646, 10, -4 }, { 209817, 10, -4 }, { 168245, 10, -4 }, { 246917, 10, -4 }, { 253158, 10, -4 }, { 82748, 10, -4 }, { 224133, 10, -4 }, { 141005, 10, -4 }, { 107238, 10, -4 }, { 11638, 10, -3 }, { 129805, 10, -4 }, { 145073, 10, -4 }, { 226358, 10, -4 }, { 124845, 10, -4 }, { 151222, 10, -4 }, { 185988, 10, -4 }, { 259132, 10, -4 }, { 147528, 10, -4 }, { 153937, 10, -4 }, { 186948, 10, -4 }, { 134426, 10, -4 }, { 133035, 10, 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169, 173, 171, 176, 182, 188, 189, 193, 194, 195, 195, 202 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, 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 { 689, 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 48 }, { 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 43 }, { 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 '00000371F07FFE00700000000000000000000000000162C00000300000 000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A02000 0988818E08888A763E8AD93394700026F613989807BFCBE0AE2000000000000000400000000000 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/C119H190N42O37S6/c1-8-56(5)90-112(195)150-67(38-55( 3)4)101(184)143-62(29-30-82(121)165)92(175)61(18-12-32-131-116(123)124)94(177) 153-75-50-200-201-51-76-108(191)144-63(20-13-33-132-117(125)126)95(178)135-44- 86(169)141-69(40-83(122)166)96(179)136-45-85(168)140-68(39-59-25-27-60(164)28- 26-59)102(185)154-74-49-199-203-53-78(156-104(187)71(42-89(173)174)149-106(189 )73(48-163)151-103(186)70(41-88(171)172)148-99(182)66(22-15-35-134-119(129)130 )145-98(181)65(146-107(75)190)21-14-34-133-118(127)128)114(197)160-36-16-23-80 (160)110(193)138-43-84(167)139-58(7)93(176)152-77(109(192)159-91(57(6)9-2)113( 196)155-76)52-202-204-54-79(157-105(188)72(47-162)142-87(170)46-137-97(74)180) 115(198)161-37-17-24-81(161)111(194)147-64(100(183)158-90)19-10-11-31-120/h25- 28,55-58,61-81,90-91,162-164H,8-24,29-54,120H2,1-7H3,(H2,121,165)(H2,122,166)( H,135,178)(H,136,179)(H,137,180)(H,138,193)(H,139,167)(H,140,168)(H,141,169)(H ,142,170)(H,143,184)(H,144,191)(H,145,181)(H,146,190)(H,147,194)(H,148,182)(H, 149,189)(H,150,195)(H,151,186)(H,152,176)(H,153,177)(H,154,185)(H,155,196)(H,1 56,187)(H,157,188)(H,158,183)(H,159,192)(H,171,172)(H,173,174)(H4,123,124,131) (H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t56-,57-,58-,61-,62-,63-,64-, 65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,90-,91-/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "QUTMEAKIQRKXFQ-RBAHFHBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -143, 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 { 2992263486, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C119H190N42O37S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29934311, 10, -4 } }, { 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)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CC CN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N) N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O) CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { 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]2CSSC[C@H]3C(=O)N[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]4CSSC[C@@H](C(=O)NCC(=O)N[C@H ](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C )C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C (=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)CO)NC(=O)[C@@H](NC(=O)CNC( =O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O )CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { 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 { 143, 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 { 2991260131, 10, -6 } } }, count { heavy-atom 204, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }