PC-Compound ::= { id { id cid 49799159 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 37, 38, 39, 39, 40, 41, 42, 42, 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, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 77, 79, 79, 79, 81, 81, 81, 82, 82, 82, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 89, 89, 90, 91, 91, 92, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 100, 101, 102, 102, 102, 103, 103, 104, 104, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 114, 116, 116, 116, 117, 117, 120, 120, 120, 122, 122, 122, 123, 123, 123, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 140, 140, 140, 141, 141, 141, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 151, 151, 151, 152, 152, 152, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 158, 158, 158, 160, 160, 160, 161, 161, 161, 162, 162, 163, 163, 163, 164, 164, 166, 166, 167, 167, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 172, 172, 174, 174, 174, 175, 175, 175, 176, 176, 176, 178, 178, 179, 179, 180, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 185, 185, 187, 188, 188, 190, 190, 192, 192, 192, 193, 193, 193, 194, 194, 195, 195, 196, 196, 197, 197, 200 }, aid2 { 3, 95, 4, 96, 106, 107, 6, 117, 156, 78, 80, 83, 88, 90, 99, 101, 104, 258, 105, 110, 115, 118, 119, 121, 124, 130, 134, 139, 142, 143, 150, 162, 365, 157, 159, 165, 173, 177, 180, 189, 382, 186, 190, 384, 191, 199, 387, 198, 199, 73, 75, 78, 77, 83, 212, 80, 86, 216, 85, 90, 225, 88, 92, 226, 91, 101, 235, 99, 102, 239, 103, 110, 245, 105, 111, 252, 109, 119, 259, 108, 124, 260, 113, 130, 265, 115, 127, 273, 118, 126, 275, 116, 134, 277, 125, 142, 291, 121, 147, 293, 128, 150, 303, 139, 145, 304, 135, 157, 310, 138, 159, 312, 143, 158, 321, 149, 180, 342, 152, 177, 345, 165, 174, 349, 173, 182, 357, 164, 363, 364, 176, 186, 366, 168, 367, 368, 188, 191, 375, 198, 385, 386, 74, 80, 201, 76, 202, 203, 76, 204, 205, 206, 207, 78, 79, 208, 81, 82, 209, 84, 210, 211, 213, 214, 215, 85, 217, 218, 219, 87, 220, 88, 221, 222, 89, 223, 224, 93, 94, 91, 95, 227, 96, 99, 228, 97, 229, 98, 230, 231, 232, 233, 234, 100, 236, 100, 237, 238, 103, 104, 105, 240, 241, 242, 243, 244, 109, 246, 247, 113, 248, 249, 110, 112, 250, 115, 251, 117, 118, 253, 114, 254, 255, 121, 256, 122, 123, 257, 119, 120, 261, 262, 263, 132, 133, 264, 266, 267, 268, 269, 270, 271, 125, 131, 272, 129, 139, 274, 137, 143, 276, 134, 136, 278, 140, 279, 280, 135, 146, 281, 282, 286, 287, 288, 283, 284, 285, 155, 292, 144, 289, 290, 153, 294, 295, 141, 142, 296, 148, 297, 298, 160, 161, 299, 154, 300, 301, 150, 162, 302, 166, 167, 165, 305, 306, 164, 307, 308, 151, 157, 309, 163, 169, 311, 156, 159, 313, 171, 172, 168, 314, 315, 316, 317, 318, 319, 320, 170, 173, 322, 323, 324, 325, 326, 327, 328, 329, 330, 175, 331, 332, 333, 334, 178, 337, 179, 338, 335, 336, 339, 340, 341, 181, 343, 344, 184, 346, 185, 347, 183, 186, 348, 350, 351, 352, 177, 190, 353, 187, 354, 187, 355, 188, 194, 195, 191, 192, 356, 193, 358, 359, 189, 360, 189, 361, 362, 369, 370, 371, 372, 198, 373, 374, 199, 376, 377, 196, 378, 197, 379, 200, 380, 200, 381, 383 }, 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, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, 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, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 73, above 42, top 74, bottom 80, below 201, parity clockwise, type tetrahedral }, tetrahedral { center 77, above 43, top 79, bottom 78, below 208, parity counterclockwise, type tetrahedral }, tetrahedral { center 79, above 77, top 82, bottom 81, below 209, parity counterclockwise, type tetrahedral }, tetrahedral { center 85, above 45, top 87, bottom 83, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 47, top 95, bottom 90, below 227, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 46, top 96, bottom 99, below 228, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 48, top 104, bottom 105, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 52, top 112, bottom 110, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 51, top 106, bottom 115, below 251, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 50, top 117, bottom 118, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 53, top 107, bottom 121, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 56, top 120, bottom 119, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 57, top 131, bottom 124, below 272, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 55, top 129, bottom 139, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 54, top 137, bottom 143, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 59, top 136, bottom 134, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 61, top 155, bottom 130, below 292, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 62, top 141, bottom 142, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 60, top 162, bottom 150, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 64, top 151, bottom 157, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 149, top 169, bottom 163, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 65, top 159, bottom 156, below 313, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 63, top 170, bottom 173, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 66, top 183, bottom 186, below 348, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 69, top 190, bottom 177, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 67, top 191, bottom 192, below 356, parity clockwise, 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 }, conformers { { x { { 153919, 10, -4 }, { 247856, 10, -4 }, { 145258, 10, -4 }, { 241905, 10, -4 }, { 91688, 10, -4 }, { 99563, 10, -4 }, { 244343, 10, -4 }, { 263247, 10, -4 }, { 215801, 10, -4 }, { 269384, 10, -4 }, { 18409, 10, -3 }, { 218042, 10, -4 }, { 190476, 10, -4 }, { 172355, 10, -4 }, { 12686, 10, 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aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 73, 77, 79, 85, 89, 89, 91, 92, 93, 94, 97, 98, 102, 108, 109, 111, 113, 116, 125, 126, 127, 128, 135, 138, 145, 146, 146, 149, 151, 152, 153, 153, 158, 166, 167, 171, 172, 174, 176, 178, 179, 181, 181, 182, 184, 185, 194, 195, 196, 197 }, aid2 { 201, 208, 82, 87, 93, 94, 227, 228, 97, 98, 100, 100, 104, 112, 251, 253, 256, 120, 131, 129, 137, 136, 155, 141, 162, 166, 167, 309, 169, 313, 171, 172, 170, 178, 179, 184, 185, 183, 190, 187, 187, 194, 195, 192, 189, 189, 196, 197, 200, 200 } } } } } }, 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 { 647, 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 43 }, { 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 35 }, { 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 32 }, { 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 800000000000015400001E04100800000D2CE5D806B20E83C00200880221D21800020000202000 0888818E08880A763E82D13394700026F611989807BDDFA28E2000000000000000400000000000 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/C128H187N31O35S6/c1-12-68(9)103-127(193)136-70(11)1 05(171)151-88-59-195-196-61-90-120(186)150-87(58-162)118(184)152-91-62-198-200 -64-93(153-117(183)86(57-161)149-110(176)78(41-42-100(169)170)137-96(165)52-13 4-108(88)174)123(189)157-101(66(5)6)125(191)147-82(48-72-30-19-15-20-31-72)114 (180)142-79(46-65(3)4)106(172)132-53-97(166)138-89(119(185)145-83(49-73-32-21- 16-22-33-73)115(181)158-104(69(10)13-2)128(194)159-45-27-36-94(159)124(190)135 -54-98(167)139-90)60-197-199-63-92(154-126(192)102(67(7)8)156-111(177)77(35-24 -26-44-130)140-116(182)85(56-160)148-109(175)76(141-121(91)187)34-23-25-43-129 )122(188)144-81(50-74-37-39-75(163)40-38-74)112(178)143-80(47-71-28-17-14-18-2 9-71)113(179)146-84(51-95(131)164)107(173)133-55-99(168)155-103/h14-22,28-33,3 7-40,65-70,76-94,101-104,160-163H,12-13,23-27,34-36,41-64,129-130H2,1-11H3,(H2 ,131,164)(H,132,172)(H,133,173)(H,134,174)(H,135,190)(H,136,193)(H,137,165)(H, 138,166)(H,139,167)(H,140,182)(H,141,187)(H,142,180)(H,143,178)(H,144,188)(H,1 45,185)(H,146,179)(H,147,191)(H,148,175)(H,149,176)(H,150,186)(H,151,171)(H,15 2,184)(H,153,183)(H,154,192)(H,155,168)(H,156,177)(H,157,189)(H,158,181)(H,169 ,170)/t68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90- ,91-,92-,93+,94-,101-,102-,103-,104-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "AXGAZCWAIVSFHO-OHTGTQMRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -36, 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 { 2911216368, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C128H187N31O35S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 291243108, 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)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC( C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC (=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCCCN )CO)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)NCC(=O)N3)C(C)CC)CC8=CC=CC=C8 )CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)C" }, { 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]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)N[C@H](C(=O)NCC(=O)N[C@@H ](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N1)CC(=O)N)CC5=C C=CC=C5)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC 4=O)CCCCN)CO)CCCCN)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)NCC(=O)N 3)[C@@H](C)CC)CC8=CC=CC=C8)CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H] (NC(=O)CNC2=O)CCC(=O)O)CO)CO)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 117, 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 { 2910213013, 10, -6 } } }, count { heavy-atom 200, 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 } }