PC-Compound ::= { id { id cid 44606374 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 75, 76, 77, 78, 79, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170 }, aid2 { 51, 81, 52, 82, 53, 83, 54, 84, 51, 52, 53, 54, 99, 107, 100, 108, 101, 109, 102, 110, 129, 143, 144, 130, 145, 146, 17, 19, 21, 25, 18, 20, 22, 26, 19, 23, 27, 20, 24, 28, 51, 53, 52, 54, 29, 31, 30, 32, 33, 38, 34, 39, 35, 40, 36, 41, 42, 44, 43, 45, 30, 33, 34, 32, 35, 36, 37, 37, 46, 47, 48, 42, 49, 43, 50, 44, 55, 45, 56, 61, 62, 59, 60, 47, 57, 58, 49, 50, 63, 64, 57, 65, 58, 66, 67, 67, 65, 68, 66, 69, 68, 70, 69, 71, 64, 70, 71, 73, 74, 72, 77, 78, 75, 76, 73, 74, 79, 80, 76, 77, 78, 79, 80, 80, 85, 171, 172, 86, 173, 174, 87, 175, 176, 88, 177, 178, 89, 91, 90, 92, 93, 94, 95, 96, 92, 97, 91, 98, 179, 180, 101, 181, 99, 182, 102, 183, 100, 184, 105, 106, 103, 104, 103, 104, 185, 186, 111, 112, 113, 187, 188, 114, 189, 190, 115, 191, 192, 116, 193, 194, 117, 118, 119, 120, 121, 195, 196, 122, 197, 198, 123, 199, 200, 124, 201, 202, 125, 203, 126, 204, 127, 205, 128, 206, 131, 207, 208, 132, 209, 210, 133, 211, 212, 134, 213, 214, 129, 215, 129, 216, 130, 217, 130, 218, 135, 219, 220, 136, 221, 222, 137, 223, 224, 138, 225, 226, 139, 227, 228, 140, 229, 230, 141, 231, 232, 142, 233, 234, 147, 235, 236, 148, 237, 238, 149, 239, 240, 150, 241, 242, 244, 245, 246, 243, 247, 248, 249, 250, 251, 252, 253, 254, 151, 255, 256, 152, 257, 258, 153, 259, 260, 154, 261, 262, 155, 263, 264, 156, 265, 266, 157, 267, 268, 158, 269, 270, 159, 271, 272, 160, 273, 274, 161, 275, 276, 162, 277, 278, 163, 279, 280, 164, 281, 282, 165, 283, 284, 166, 285, 286, 167, 287, 288, 168, 289, 290, 169, 291, 292, 170, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, triple, triple, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 15, above 17, top 19, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 18, top 20, bottom 22, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 19, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 20, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 17, bottom 51, below 53, parity any, type tetrahedral }, tetrahedral { center 20, above 16, top 18, bottom 52, below 54, parity any, 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 }, conformers { { x { { 227693, 10, -4 }, { 182237, 10, -4 }, { 221035, 10, -4 }, { 155099, 10, -4 }, { 233858, 10, -4 }, { 167268, 10, -4 }, { 235089, 10, -4 }, { 167639, 10, -4 }, { 198772, 10, -4 }, { 117863, 10, -4 }, { 23036, 10, -3 }, { 114553, 10, -4 }, { 259929, 10, -4 }, { 233756, 10, -4 }, { 211691, 10, -4 }, { 177669, 10, -4 }, { 209246, 10, -4 }, { 169008, 10, -4 }, { 219294, 10, -4 }, { 169006, 10, -4 }, { 204329, 10, -4 }, { 186329, 10, -4 }, { 199304, 10, -4 }, { 169008, 10, -4 }, { 218787, 10, -4 }, { 177829, 10, -4 }, { 218955, 10, -4 }, { 159908, 10, -4 }, { 195268, 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{ 229964, 10, -4 }, { 170664, 10, -4 }, { 89656, 10, -4 }, { 233841, 10, -4 }, { 83036, 10, -4 }, { 166559, 10, -4 }, { 79702, 10, -4 }, { 229736, 10, -4 }, { 73081, 10, -4 }, { 15661, 10, -3 }, { 75552, 10, -4 }, { 235581, 10, -4 }, { 67277, 10, -4 }, { 269641, 10, -4 }, { 257132, 10, -4 }, { 227638, 10, -4 }, { 243665, 10, -4 }, { 152505, 10, -4 }, { 65598, 10, -4 }, { 231476, 10, -4 }, { 57322, 10, -4 }, { 142556, 10, -4 }, { 61448, 10, -4 }, { 237321, 10, -4 }, { 51518, 10, -4 }, { 138451, 10, -4 }, { 51494, 10, -4 }, { 233216, 10, -4 }, { 41564, 10, -4 }, { 128502, 10, -4 }, { 47344, 10, -4 }, { 239061, 10, -4 }, { 35759, 10, -4 }, { 124397, 10, -4 }, { 3739, 10, -3 }, { 234957, 10, -4 }, { 25805, 10, -4 }, { 114448, 10, -4 }, { 3324, 10, -3 }, { 240802, 10, -4 }, { 2, 10, 0 }, { 232024, 10, -4 }, { 221398, 10, -4 }, { 18715, 10, -3 }, { 192523, 10, -4 }, { 231205, 10, -4 }, { 232005, 10, -4 }, { 150737, 10, -4 }, { 144417, 10, -4 }, { 223793, 10, -4 }, { 21313, 10, -3 }, { 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22461, 10, -3 }, { 74736, 10, -4 }, { 67484, 10, -4 }, { 1506, 10, -2 }, { 157067, 10, -4 }, { 81554, 10, -4 }, { 75064, 10, -4 }, { 239906, 10, -4 }, { 240707, 10, -4 }, { 65622, 10, -4 }, { 72874, 10, -4 }, { 25118, 10, -3 }, { 271116, 10, -4 }, { 275663, 10, -4 }, { 268166, 10, -4 }, { 255399, 10, -4 }, { 263085, 10, -4 }, { 222734, 10, -4 }, { 223845, 10, -4 }, { 232542, 10, -4 }, { 242833, 10, -4 }, { 249809, 10, -4 }, { 244498, 10, -4 }, { 158515, 10, -4 }, { 152047, 10, -4 }, { 59596, 10, -4 }, { 66086, 10, -4 }, { 227151, 10, -4 }, { 22635, 10, -3 }, { 58978, 10, -4 }, { 51726, 10, -4 }, { 136546, 10, -4 }, { 143013, 10, -4 }, { 6745, 10, -3 }, { 6096, 10, -3 }, { 241646, 10, -4 }, { 242447, 10, -4 }, { 49863, 10, -4 }, { 57115, 10, -4 }, { 144461, 10, -4 }, { 137993, 10, -4 }, { 45492, 10, -4 }, { 51982, 10, -4 }, { 228891, 10, -4 }, { 228091, 10, -4 }, { 43219, 10, -4 }, { 35967, 10, -4 }, { 122492, 10, -4 }, { 128959, 10, -4 }, { 53346, 10, -4 }, { 46856, 10, -4 }, { 243386, 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 75, 76, 77, 78, 79, 85, 85, 86, 86, 87, 87, 88, 88, 89, 90, 93, 94, 95, 96, 99, 100, 101, 102, 111, 111, 112, 112, 117, 118, 119, 120, 125, 126, 127, 128 }, aid2 { 25, 26, 27, 28, 53, 54, 29, 31, 30, 32, 33, 38, 34, 39, 35, 40, 36, 41, 42, 44, 43, 45, 30, 33, 34, 32, 35, 36, 37, 37, 46, 47, 48, 42, 49, 43, 50, 44, 55, 45, 56, 61, 62, 59, 60, 47, 57, 58, 49, 50, 63, 64, 57, 65, 58, 66, 67, 67, 65, 68, 66, 69, 68, 70, 69, 71, 64, 70, 71, 73, 74, 72, 77, 78, 75, 76, 73, 74, 79, 80, 76, 77, 78, 79, 80, 80, 89, 91, 90, 92, 93, 94, 95, 96, 92, 91, 101, 99, 102, 100, 103, 104, 103, 104, 117, 118, 119, 120, 125, 126, 127, 128, 129, 129, 130, 130 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 837, 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 14 }, { 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 0 }, { 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 62 }, { 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 '00000371F07F3C000000000000000000000018300001020408103060C1 830408000000015400001E00000000000E0CA1980632CE83000400C81224D24808820800212200 0888010E6C880C2736CCB19B863828E5E01548E807D8E8FC8FC800030800100000900006100020 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-16 3-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159)1 55-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55-4 9-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(165- 63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-20- 16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-101( 94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(93) 110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109)13 1-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-137( 138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H,9- 48,61-64,73-76H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VPFGZSNRBHFMKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 429, 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 { 2230012683, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C156H136N2O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 223075524, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=O) C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%1 8=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%15 =C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11C% 19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C=C 1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=O) C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%1 8=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%15 =C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11C% 19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C=C 1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC" }, { 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 { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2229009328, 10, -6 } } }, count { heavy-atom 170, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }