PC-Compound ::= { id { id cid 50900298 }, 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 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 46, 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, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 88, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 96, 96, 96, 98, 98, 98, 99, 99, 99, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 105, 105, 105, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 112, 112, 112, 113, 114, 114, 114, 115, 115, 116, 116, 117, 117, 117, 119, 120, 120, 121, 121, 122, 122, 123, 123, 123, 124, 124, 124, 125, 127, 128, 128, 128, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 137, 138, 138, 139, 139, 139, 140, 141, 141, 142, 142, 143, 143, 145, 145, 147, 147, 147, 148, 148, 148, 149, 149, 151, 151, 152, 152, 152, 153, 153, 153, 155, 155, 155, 156, 157, 157, 158, 158, 158, 159, 159, 159, 161, 161, 161, 162, 162, 162, 165, 165, 165, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 172, 172, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 178, 178, 179, 179, 180, 181, 181, 182, 182, 182, 183, 183, 184, 184, 186, 186, 186, 188, 188, 188, 189, 189, 190, 190, 190, 191, 191, 192, 192, 193, 193, 193, 194, 194, 194, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 203, 203, 204, 205, 205, 206, 206, 206, 207, 207, 207, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 215, 217, 217 }, aid2 { 3, 110, 4, 116, 139, 147, 6, 149, 182, 89, 95, 97, 100, 104, 111, 113, 118, 119, 126, 136, 137, 145, 331, 144, 146, 150, 154, 156, 164, 359, 160, 163, 164, 166, 167, 171, 371, 172, 375, 173, 177, 180, 185, 399, 189, 401, 185, 187, 195, 196, 197, 204, 208, 415, 210, 216, 423, 216, 84, 86, 89, 90, 93, 97, 88, 104, 238, 95, 102, 242, 96, 113, 249, 100, 108, 254, 106, 119, 263, 111, 114, 265, 125, 127, 279, 118, 134, 280, 121, 136, 281, 120, 137, 282, 126, 135, 293, 141, 154, 311, 142, 156, 314, 144, 152, 315, 143, 160, 318, 146, 161, 320, 150, 155, 323, 153, 167, 330, 157, 163, 332, 151, 177, 334, 159, 180, 343, 166, 176, 346, 173, 186, 361, 183, 187, 369, 179, 209, 376, 181, 204, 379, 184, 197, 380, 190, 196, 381, 195, 199, 390, 205, 210, 400, 209, 413, 414, 209, 418, 211, 416, 417, 217, 421, 422, 85, 95, 218, 87, 219, 220, 87, 221, 222, 223, 224, 89, 91, 225, 92, 100, 226, 98, 101, 227, 94, 228, 229, 94, 230, 231, 232, 233, 97, 99, 234, 105, 235, 236, 103, 107, 237, 239, 240, 241, 110, 111, 243, 112, 244, 245, 106, 246, 247, 248, 109, 250, 251, 252, 253, 116, 118, 255, 115, 256, 257, 258, 259, 260, 261, 262, 121, 117, 126, 264, 122, 125, 266, 267, 123, 128, 268, 120, 124, 271, 269, 270, 127, 129, 130, 272, 273, 131, 132, 274, 275, 133, 276, 277, 278, 138, 283, 284, 285, 286, 290, 291, 292, 287, 288, 289, 140, 294, 144, 295, 296, 145, 146, 297, 141, 142, 140, 298, 143, 299, 300, 301, 148, 302, 149, 303, 150, 304, 305, 306, 151, 307, 308, 164, 309, 310, 312, 313, 166, 316, 158, 163, 317, 154, 162, 319, 167, 168, 321, 157, 171, 322, 170, 324, 325, 160, 165, 326, 172, 173, 327, 169, 328, 329, 174, 175, 333, 178, 335, 336, 179, 337, 338, 185, 339, 340, 341, 342, 344, 345, 350, 351, 352, 347, 348, 349, 187, 189, 353, 184, 191, 192, 354, 355, 181, 188, 356, 183, 357, 358, 195, 360, 362, 363, 196, 198, 364, 194, 365, 366, 367, 368, 193, 197, 370, 202, 372, 203, 373, 200, 206, 374, 201, 377, 378, 382, 383, 384, 207, 210, 385, 214, 386, 387, 211, 388, 389, 208, 391, 208, 392, 205, 213, 393, 394, 395, 396, 212, 397, 398, 402, 403, 215, 404, 405, 216, 406, 407, 408, 409, 410, 217, 411, 412, 419, 420 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, 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, 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, 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, double, 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, 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, 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, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 84, above 48, top 85, bottom 95, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 50, top 91, bottom 89, below 225, parity counterclockwise, type tetrahedral }, tetrahedral { center 90, above 49, top 92, bottom 100, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 91, above 88, top 101, bottom 98, below 227, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 52, top 99, bottom 97, below 234, parity counterclockwise, type tetrahedral }, tetrahedral { center 99, above 96, top 107, bottom 103, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 102, above 51, top 110, bottom 111, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 54, top 109, bottom 104, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 53, top 116, bottom 118, below 255, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 55, top 117, bottom 126, below 264, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 114, top 128, bottom 123, below 268, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 59, top 124, bottom 119, below 271, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 60, top 145, bottom 146, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 61, top 148, bottom 136, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 62, top 149, bottom 137, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 64, top 139, bottom 150, below 304, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 69, top 147, bottom 166, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 63, top 158, bottom 163, below 317, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 67, top 162, bottom 154, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 66, top 168, bottom 167, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 68, top 171, bottom 156, below 322, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 70, top 165, bottom 160, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 65, top 172, bottom 173, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 71, top 189, bottom 187, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 75, top 188, bottom 180, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 73, top 182, bottom 195, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 72, top 198, bottom 196, below 364, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 77, top 193, bottom 197, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 190, top 206, bottom 200, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 78, top 207, bottom 210, below 385, parity clockwise, type tetrahedral }, tetrahedral { center 205, above 79, top 213, bottom 204, below 393, 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 }, conformers { { x { { 92894, 10, -4 }, { 318862, 10, -4 }, { 83492, 10, -4 }, { 321665, 10, -4 }, { 264478, 10, -4 }, { 264129, 10, -4 }, { 160458, 10, -4 }, { 129024, 10, -4 }, { 25423, 10, -3 }, { 293115, 10, -4 }, { 192529, 10, -4 }, { 117354, 10, -4 }, { 20009, 10, -3 }, { 292548, 10, -4 }, { 224885, 10, -4 }, { 146851, 10, -4 }, { 144827, 10, -4 }, { 257172, 10, -4 }, { 161141, 10, -4 }, { 278438, 10, -4 }, { 177355, 10, -4 }, { 54051, 10, -4 }, { 97372, 10, -4 }, { 259495, 10, -4 }, { 118343, 10, -4 }, { 65186, 10, -4 }, { 27155, 10, -3 }, { 113295, 10, -4 }, { 32559, 10, -3 }, { 6539, 10, -3 }, { 25392, 10, -3 }, { 192735, 10, -4 }, { 208531, 10, -4 }, { 302665, 10, -4 }, { 96995, 10, -4 }, { 270945, 10, -4 }, { 312645, 10, -4 }, { 256111, 10, -4 }, { 298161, 10, -4 }, { 253763, 10, -4 }, { 240038, 10, -4 }, { 269788, 10, -4 }, { 14434, 10, -3 }, { 25338, 10, -4 }, { 199571, 10, -4 }, { 15682, 10, -3 }, { 147593, 10, -4 }, { 152112, 10, -4 }, { 264922, 10, -4 }, { 182979, 10, -4 }, { 121974, 10, -4 }, { 216873, 10, -4 }, { 297157, 10, -4 }, { 214235, 10, -4 }, { 130761, 10, -4 }, { 192886, 10, -4 }, { 296424, 10, -4 }, { 16499, 10, -3 }, { 245538, 10, -4 }, { 159639, 10, -4 }, { 117656, 10, -4 }, { 267699, 10, -4 }, { 283761, 10, -4 }, { 68657, 10, -4 }, { 189383, 10, -4 }, { 65256, 10, -4 }, { 82519, 10, -4 }, { 274151, 10, -4 }, { 310443, 10, -4 }, { 92172, 10, -4 }, { 309648, 10, -4 }, { 219668, 10, -4 }, { 27834, 10, -3 }, { 60767, 10, -4 }, { 132001, 10, -4 }, { 280532, 10, -4 }, { 250163, 10, -4 }, { 233266, 10, -4 }, { 18171, 10, -3 }, { 44914, 10, -4 }, { 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-159388, 10, -4 }, { -158523, 10, -4 }, { -142113, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-up }, aid1 { 56, 56, 84, 88, 90, 91, 96, 99, 102, 106, 108, 114, 115, 115, 117, 120, 122, 122, 127, 129, 133, 135, 138, 141, 142, 143, 151, 152, 153, 155, 157, 159, 161, 176, 178, 178, 181, 183, 186, 190, 191, 192, 193, 199, 202, 203, 205 }, aid2 { 125, 127, 218, 225, 226, 101, 234, 107, 243, 109, 255, 264, 122, 125, 128, 124, 127, 129, 133, 138, 140, 145, 140, 148, 303, 304, 316, 158, 162, 168, 171, 165, 172, 189, 191, 192, 188, 360, 198, 370, 202, 203, 206, 207, 208, 208, 213 } } } } } }, 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 { 727, 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 38 }, { 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 '00000371F07FFE00700000000000000000000000000162C58000306000 00000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B12220 09D9A1BE6C988A76FEC299B394700866F613D8D807BFDFE28EA000000000020000400000000004 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/C134H206N36O41S6/c1-14-65(9)103-128(206)143-51-96(1 77)146-88-58-213-212-57-87-109(187)142-50-95(176)145-78(38-39-98(179)180)112(1 90)154-84(54-172)119(197)159-91-61-216-214-59-89(158-120(198)85(55-173)156-121 (88)199)122(200)149-75(29-20-22-40-135)110(188)152-82(48-100(183)184)115(193)1 47-76(30-21-23-41-136)113(191)164-102(64(7)8)130(208)162-90(123(201)150-79(45- 70-34-36-72(175)37-35-70)114(192)148-77(31-24-42-139-134(137)138)111(189)151-8 1(47-99(181)182)108(186)141-52-97(178)163-105(67(11)16-3)132(210)169-43-25-32- 93(169)126(204)160-87)60-215-217-62-92(125(203)167-104(66(10)15-2)131(209)157- 86(56-174)118(196)155-83(53-171)117(195)144-69(13)107(185)166-103)161-127(205) 94-33-26-44-170(94)133(211)106(68(12)17-4)168-116(194)80(153-129(207)101(63(5) 6)165-124(91)202)46-71-49-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,49,63 -69,75-94,101-106,140,171-175H,14-17,20-26,29-33,38-48,50-62,135-136H2,1-13H3, (H,141,186)(H,142,187)(H,143,206)(H,144,195)(H,145,176)(H,146,177)(H,147,193)( H,148,192)(H,149,200)(H,150,201)(H,151,189)(H,152,188)(H,153,207)(H,154,190)(H ,155,196)(H,156,199)(H,157,209)(H,158,198)(H,159,197)(H,160,204)(H,161,205)(H, 162,208)(H,163,178)(H,164,191)(H,165,202)(H,166,185)(H,167,203)(H,168,194)(H,1 79,180)(H,181,182)(H,183,184)(H4,137,138,139)/t65-,66-,67-,68-,69-,75-,76-,77- ,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102- ,103-,104-,105-,106-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "WOTBFLBLBDVVIA-RPJNLBNGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3168349901, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C134H206N36O41S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 316967604, 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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4 CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C( =O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)C C6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C( =O)N3)C(C)CC)CC(=O)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)O)CCCCN)NC(= O)C(NC2=O)CO)CO)CCC(=O)O" }, { 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)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]4CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@ H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(= O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[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)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)O)CCCNC (=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)O)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(= O)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 { 135, 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 { 3167346546, 10, -6 } } }, count { heavy-atom 217, 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 } }