PC-Compound ::= { id { id cid 44592646 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 44, 45, 45, 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, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 82, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 95, 95, 95, 96, 96, 96, 97, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 116, 116, 118, 118, 119, 119, 120, 120, 120, 121, 121, 122, 122, 123, 123, 123, 124, 126, 126, 126, 127, 128, 129, 129, 129, 130, 130, 131, 131, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 138, 138, 139, 139, 139, 140, 140, 141, 141, 141, 142, 143, 143, 143, 144, 144, 144, 145, 146, 146, 146, 147, 147, 148, 148, 149, 149, 151, 151, 152, 152, 153, 153, 153, 155, 155, 155, 157, 157, 158, 158, 158, 160, 160, 161, 161, 162, 162, 162, 163, 163, 163, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 169, 170, 170, 171, 171, 172, 172, 174, 174, 175, 177, 177, 177, 178, 178, 179, 179, 182, 182, 183, 183, 183, 184, 184, 184, 186, 186, 186, 187, 187, 187, 189, 189, 191, 191, 191, 192, 193, 193, 194, 194, 196, 196, 196, 197, 197, 197 }, aid2 { 2, 93, 106, 4, 116, 143, 6, 178, 189, 83, 84, 88, 94, 97, 102, 107, 110, 263, 115, 117, 125, 279, 127, 128, 132, 138, 301, 137, 142, 145, 150, 154, 157, 336, 156, 159, 168, 169, 172, 350, 174, 352, 173, 175, 176, 179, 356, 181, 357, 180, 181, 185, 188, 190, 192, 194, 374, 195, 78, 81, 83, 82, 88, 209, 84, 87, 210, 89, 97, 222, 94, 98, 229, 99, 107, 236, 102, 105, 237, 108, 127, 250, 109, 128, 256, 115, 123, 257, 117, 129, 264, 130, 142, 278, 132, 144, 282, 131, 145, 283, 137, 141, 286, 147, 169, 306, 148, 168, 309, 149, 175, 312, 154, 166, 313, 156, 165, 314, 159, 167, 322, 150, 323, 324, 162, 173, 329, 170, 176, 331, 171, 344, 345, 180, 187, 349, 182, 188, 351, 185, 360, 361, 186, 192, 362, 190, 191, 364, 193, 195, 367, 79, 84, 198, 80, 199, 200, 81, 201, 202, 203, 204, 83, 85, 205, 86, 206, 207, 90, 91, 208, 93, 94, 211, 89, 92, 212, 216, 217, 218, 213, 214, 215, 95, 96, 219, 220, 221, 224, 225, 226, 223, 227, 228, 99, 100, 102, 230, 101, 231, 103, 232, 233, 104, 234, 235, 111, 112, 113, 114, 110, 115, 238, 108, 239, 240, 109, 117, 241, 116, 242, 120, 243, 118, 244, 119, 245, 121, 246, 122, 247, 248, 249, 124, 251, 124, 252, 253, 254, 255, 125, 258, 125, 259, 126, 132, 260, 261, 133, 134, 262, 130, 131, 136, 137, 265, 135, 266, 138, 267, 268, 272, 273, 269, 270, 271, 139, 274, 275, 140, 276, 277, 280, 281, 150, 284, 285, 151, 152, 146, 154, 287, 147, 148, 288, 289, 156, 290, 291, 149, 153, 292, 293, 157, 294, 159, 295, 155, 296, 160, 297, 161, 298, 158, 299, 300, 163, 302, 303, 304, 305, 171, 307, 308, 164, 310, 164, 311, 168, 172, 315, 181, 316, 317, 318, 173, 178, 319, 177, 180, 320, 174, 176, 321, 170, 179, 325, 326, 327, 183, 328, 184, 330, 182, 185, 332, 333, 334, 335, 337, 338, 339, 340, 341, 342, 343, 346, 347, 348, 188, 189, 353, 190, 354, 355, 358, 359, 194, 195, 363, 193, 196, 365, 197, 366, 368, 369, 370, 371, 372, 373 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, single, single, single, single, double, double, double, single, single, single, single, double, double, double, double, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, double, 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, 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 } }, stereo { tetrahedral { center 78, above 47, top 79, bottom 84, below 198, parity clockwise, type tetrahedral }, tetrahedral { center 82, above 48, top 85, bottom 83, below 205, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 49, top 93, bottom 94, below 211, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 50, top 92, bottom 88, below 212, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 51, top 100, bottom 102, below 230, parity clockwise, type tetrahedral }, tetrahedral { center 99, above 52, top 101, bottom 97, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 53, top 110, bottom 115, below 238, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 54, top 106, bottom 117, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 55, top 116, bottom 107, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 14, top 105, bottom 120, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 56, top 126, bottom 132, below 260, parity clockwise, type tetrahedral }, tetrahedral { center 129, above 57, top 136, bottom 137, below 265, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 58, top 135, bottom 127, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 60, top 138, bottom 128, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 61, top 146, bottom 154, below 287, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 62, top 157, bottom 142, below 294, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 63, top 143, bottom 159, below 295, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 64, top 155, bottom 145, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 69, top 172, bottom 168, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 66, top 178, bottom 173, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 65, top 177, bottom 180, below 320, parity clockwise, type tetrahedral }, tetrahedral { center 167, above 67, top 174, bottom 176, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 170, above 70, top 179, bottom 169, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 172, above 32, top 162, bottom 183, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 33, top 167, bottom 184, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 75, top 189, bottom 188, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 76, top 194, bottom 195, below 363, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 77, top 196, bottom 192, below 365, parity counterclockwise, type tetrahedral }, tetrahedral { center 194, above 45, top 191, bottom 197, below 366, 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 }, conformers { { x { { 167255, 10, -4 }, { 16706, 10, -3 }, { 84481, 10, -4 }, { 84565, 10, -4 }, { 99013, 10, -4 }, { 92689, 10, -4 }, { 143612, 10, -4 }, { 166284, 10, -4 }, { 120086, 10, -4 }, { 172832, 10, -4 }, { 97782, 10, -4 }, { 198124, 10, -4 }, { 81432, 10, -4 }, { 195551, 10, -4 }, { 160885, 10, -4 }, { 172746, 10, -4 }, { 83195, 10, -4 }, { 163006, 10, -4 }, { 5896, 10, -3 }, { 158456, 10, -4 }, 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{ 158737, 10, -4 }, { 223427, 10, -4 }, { 85263, 10, -4 }, { 152762, 10, -4 }, { 156806, 10, -4 }, { 66486, 10, -4 }, { 182962, 10, -4 }, { 152182, 10, -4 }, { 62382, 10, -4 }, { 157291, 10, -4 }, { 14283, 10, -3 }, { 151596, 10, -4 }, { 15632, 10, -3 }, { 192259, 10, -4 }, { 18585, 10, -3 }, { 52512, 10, -4 }, { 165342, 10, -4 }, { 202152, 10, -4 }, { 185588, 10, -4 }, { 141169, 10, -4 }, { 85637, 10, -4 }, { 141197, 10, -4 }, { 66623, 10, -4 }, { 195374, 10, -4 }, { 135042, 10, -4 }, { 87672, 10, -4 }, { 5851, 10, -3 }, { 166116, 10, -4 }, { 205836, 10, -4 }, { 208361, 10, -4 }, { 198483, 10, -4 }, { 182449, 10, -4 }, { 48639, 10, -4 }, { 131302, 10, -4 }, { 139709, 10, -4 }, { 208268, 10, -4 }, { 90622, 10, -4 }, { 215729, 10, -4 }, { 218255, 10, -4 }, { 98136, 10, -4 }, { 42315, 10, -4 }, { 221938, 10, -4 }, { 115208, 10, -4 }, { 170743, 10, -4 }, { 98961, 10, -4 }, { 88952, 10, -4 }, { 122281, 10, -4 }, { 115952, 10, -4 }, { 211377, 10, -4 }, { 106155, 10, -4 }, { 109233, 10, -4 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125, 125, 126, 136, 135, 138, 151, 152, 146, 157, 295, 155, 160, 161, 164, 164, 315, 319, 177, 321, 179, 32, 33, 353, 363, 196, 45 } } } } } }, 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 { 649, 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 47 }, { 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 29 }, { 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 '00000371F07FFE007000000000000000000000000001600000003060C0 000000000000015000001E04100800000D3CE5D806B20E83C00200880221D21800020000202000 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/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-26 -83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-62 )102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(1 64)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(163) 43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)18 1)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)150- 93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(172 )141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)67 (32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(15 9)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83 ,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124, 168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,1 76)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,17 7)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164 )(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)/t57-,58+,5 9+,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82- ,83-,90-,91-,92-,93-,94-,95-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "HLXPUKTVQPHDNH-JIQJZISXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -86, 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 { 288511269, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C120H177N31O40S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 288626308, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O) NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C( C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)CO) CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)CC (C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@H]1C(=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)N5CCC[C@H]5C(=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)N[C@H](C(=O)N1)[C@@H](C)O)CC (=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N C4=O)[C@@H](C)O)CO)CO)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O )N3)C(C)C)[C@@H](C)O)CC7=CC=CC=C7)CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)[C@@H](NC (=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)[C@@H](C)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 { 2884109336, 10, -6 } } }, count { heavy-atom 197, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }