PC-Compound ::= { id { id cid 16152608 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 39, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 67, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 82, 83, 83, 84, 84, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 107, 107, 108, 108, 109, 110, 111, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120 }, aid2 { 63, 90, 62, 89, 61, 88, 66, 93, 65, 92, 64, 91, 61, 62, 63, 64, 65, 66, 108, 112, 107, 113, 106, 114, 111, 112, 110, 114, 109, 113, 22, 27, 30, 31, 23, 26, 29, 32, 24, 25, 28, 33, 27, 37, 45, 26, 38, 44, 25, 39, 43, 61, 65, 62, 64, 63, 66, 34, 35, 35, 36, 34, 36, 42, 46, 40, 47, 41, 48, 42, 41, 40, 40, 51, 41, 50, 42, 49, 54, 55, 53, 56, 52, 57, 52, 58, 53, 60, 54, 59, 55, 58, 56, 59, 57, 60, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 78, 72, 77, 71, 76, 79, 80, 81, 76, 79, 77, 80, 78, 81, 82, 84, 83, 87, 86, 85, 86, 87, 85, 87, 85, 86, 96, 125, 126, 95, 123, 124, 94, 121, 122, 97, 127, 128, 98, 129, 130, 99, 131, 132, 102, 134, 135, 101, 133, 138, 100, 136, 137, 103, 143, 144, 104, 141, 142, 105, 139, 140, 108, 145, 146, 107, 147, 148, 106, 149, 150, 111, 151, 152, 110, 153, 154, 109, 155, 156, 110, 159, 109, 158, 111, 157, 162, 161, 160, 115, 116, 117, 118, 119, 120, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, double, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 19, above 22, top 27, bottom 30, below 31, parity any, type tetrahedral }, tetrahedral { center 20, above 23, top 26, bottom 29, below 32, parity any, type tetrahedral }, tetrahedral { center 21, above 24, top 25, bottom 28, below 33, parity any, type tetrahedral }, tetrahedral { center 22, above 19, top 27, bottom 37, below 45, parity any, type tetrahedral }, tetrahedral { center 23, above 20, top 26, bottom 38, below 44, parity any, type tetrahedral }, tetrahedral { center 24, above 21, top 25, bottom 39, below 43, parity any, type tetrahedral }, tetrahedral { center 25, above 21, top 24, bottom 61, below 65, parity any, type tetrahedral }, tetrahedral { center 26, above 20, top 23, bottom 62, below 64, parity any, type tetrahedral }, tetrahedral { center 27, above 19, top 22, bottom 63, below 66, parity any, type tetrahedral }, tetrahedral { center 106, above 15, top 110, bottom 102, below 159, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 14, top 109, bottom 101, below 158, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 13, top 111, bottom 100, below 157, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 18, top 107, bottom 105, below 162, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 17, top 106, bottom 104, below 161, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 16, top 108, bottom 103, below 160, 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 }, conformers { { x { { 95, 10, -1 }, { 65, 10, -1 }, { 5, 10, -1 }, { 122143, 10, -4 }, { 184062, 10, -4 }, { 85, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 31667, 10, -4 }, { 95, 10, -1 }, { 25, 10, -1 }, { 149286, 10, -4 }, { 2375, 10, -3 }, { 165, 10, -1 }, { 150417, 10, -4 }, { 11875, 10, -3 }, { 153462, 10, -4 }, { 148438, 10, -4 }, { 2375, 10, -3 }, { 33929, 10, -4 }, { 6786, 10, -4 }, { 7125, 10, -3 }, { 475, 10, -2 }, { 475, 10, -2 }, { 6786, 10, -4 }, { 61071, 10, -4 }, { 95, 10, -1 }, { 7308, 10, -4 }, { 21923, 10, -4 }, { 13571, 10, -4 }, { 40714, 10, -4 }, { 65769, 10, -4 }, { 20357, 10, -4 }, { 7917, 10, -4 }, { 20357, 10, -4 }, { 2375, 10, -3 }, { 67857, 10, -4 }, { 41562, 10, -4 }, { 36538, 10, -4 }, { 7125, 10, -3 }, { 33929, 10, -4 }, { 39583, 10, -4 }, { 74643, 10, -4 }, { 53438, 10, -4 }, { 95, 10, -1 }, { 55417, 10, -4 }, { 88214, 10, -4 }, { 29688, 10, -4 }, { 61071, 10, -4 }, { 45, 10, -1 }, { 87083, 10, -4 }, { 102917, 10, -4 }, { 115357, 10, -4 }, { 89062, 10, -4 }, { 88214, 10, -4 }, { 55, 10, -1 }, { 11875, 10, -3 }, { 51154, 10, -4 }, { 35, 10, -1 }, { 80385, 10, -4 }, { 5938, 10, -4 }, { 65312, 10, -4 }, { 475, 10, -2 }, { 77188, 10, -4 }, { 17812, 10, -4 }, { 11875, 10, -3 }, { 95, 10, -1 }, { 128929, 10, -4 }, { 105, 10, -1 }, { 74643, 10, -4 }, { 35625, 10, -4 }, { 101786, 10, -4 }, { 100938, 10, -4 }, { 135, 10, -1 }, { 109615, 10, -4 }, { 115, 10, -1 }, { 124688, 10, -4 }, { 115357, 10, -4 }, { 101786, 10, -4 }, { 106875, 10, -4 }, { 128929, 10, -4 }, { 125, 10, -1 }, { 1425, 10, -2 }, { 136562, 10, -4 }, { 156071, 10, -4 }, { 145, 10, -1 }, { 112812, 10, -4 }, { 11875, 10, -4 }, { 59375, 10, -4 }, { 1425, 10, -2 }, { 83125, 10, -4 }, { 183214, 10, -4 }, { 134583, 10, -4 }, { 158333, 10, -4 }, { 178125, 10, -4 }, { 475, 10, -2 }, { 1425, 10, -2 }, { 183214, 10, -4 }, { 124231, 10, -4 }, { 475, 10, -2 }, { 175, 10, -1 }, { 16625, 10, -3 }, { 1425, 10, -2 }, { 168077, 10, -4 }, { 1425, 10, -2 }, { 176429, 10, -4 }, { 160312, 10, -4 }, { 475, 10, -2 }, { 169643, 10, -4 }, { 16625, 10, -3 }, { 1425, 10, -2 }, { 95, 10, -1 }, { 155, 10, -1 }, { 138846, 10, -4 }, { 475, 10, -2 }, { 1425, 10, -2 }, { 130625, 10, -4 }, { 154375, 10, -4 }, { 156071, 10, -4 }, { 169643, 10, -4 }, { 159222, 10, -4 }, { 132151, 10, -4 }, { 41769, 10, -4 }, { 57539, 10, -4 }, { -6026, 10, -4 }, { 7777, 10, -4 }, { 65529, 10, -4 }, { 78356, 10, -4 }, { 167557, 10, -4 }, { 201133, 10, -4 }, { 14878, 10, -3 }, { 147875, 10, -4 }, { 178923, 10, -4 }, { 176243, 10, -4 }, { 143101, 10, -4 }, { 65163, 10, -4 }, { 53495, 10, -4 }, { 195948, 10, -4 }, { 108877, 10, -4 }, { 114015, 10, -4 }, { 200233, 10, -4 }, { 166128, 10, -4 }, { 160303, 10, -4 }, { 146614, 10, -4 }, { 63022, 10, -4 }, { 29577, 10, -4 }, { 192563, 10, -4 }, { 158494, 10, -4 }, { 14846, 10, -3 }, { 182541, 10, -4 }, { 158022, 10, -4 }, { 124577, 10, -4 }, { 150774, 10, -4 }, { 184925, 10, -4 }, { 159509, 10, -4 }, { 130783, 10, -4 }, { 7125, 10, -3 }, { 185, 10, -1 }, { 182083, 10, -4 }, { 16625, 10, -3 }, { 182692, 10, -4 }, { 172188, 10, -4 }, { 40545, 10, -4 }, { 30981, 10, -4 }, { 54455, 10, -4 }, { 136149, 10, -4 }, { 15926, 10, -3 }, { 148851, 10, -4 }, { 118769, 10, -4 }, { 117184, 10, -4 }, { 142481, 10, -4 }, { 136463, 10, -4 }, { 153753, 10, -4 }, { 172287, 10, -4 }, { 142954, 10, -4 }, { 168285, 10, -4 }, { 169189, 10, -4 }, { 159224, 10, -4 }, { 184227, 10, -4 }, { 180061, 10, -4 } }, y { { 0, 10, 0 }, { -198, 10, -1 }, { -2035, 10, -2 }, { -835, 10, -2 }, { -18, 10, 0 }, { -2035, 10, -2 }, { -2015, 10, -2 }, { -2, 10, 1 }, { -435, 10, -2 }, { -2015, 10, -2 }, { -198, 10, -1 }, { -815, 10, -2 }, { -3035, 10, -2 }, { -2035, 10, -2 }, { -1015, 10, -2 }, { -298, 10, -1 }, { -118, 10, -1 }, { -1835, 10, -2 }, { -635, 10, -2 }, { -138, 10, -1 }, { -1435, 10, -2 }, { -615, 10, -2 }, { -16, 10, 0 }, { -14, 10, 0 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -415, 10, -2 }, { -1235, 10, -2 }, { -1215, 10, -2 }, { -835, 10, -2 }, { -815, 10, -2 }, { -1235, 10, -2 }, { -1615, 10, -2 }, { -1035, 10, -2 }, { -1415, 10, -2 }, { -1015, 10, -2 }, { -78, 10, -1 }, { -18, 10, 0 }, { -118, 10, -1 }, { -1035, 10, -2 }, { -158, 10, -1 }, { -98, 10, -1 }, { -1615, 10, -2 }, { -1835, 10, -2 }, { -8, 10, 0 }, { -1, 10, 1 }, { -138, 10, -1 }, { -178, 10, -1 }, { -1435, 10, -2 }, { -2035, 10, -2 }, { -1015, 10, -2 }, { -98, 10, -1 }, { -1635, 10, -2 }, { -18, 10, 0 }, { -158, 10, -1 }, { -2015, 10, -2 }, { -1, 10, 1 }, { -12, 10, 0 }, { -2, 10, 1 }, { -1215, 10, -2 }, { -1835, 10, -2 }, { -1815, 10, -2 }, { -235, 10, -2 }, { -178, 10, -1 }, { -1815, 10, -2 }, { -58, 10, -1 }, { -118, 10, -1 }, { -1615, 10, -2 }, { -198, 10, -1 }, { -1415, 10, -2 }, { -2215, 10, -2 }, { -14, 10, 0 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -12, 10, 0 }, { -2, 10, 1 }, { -178, 10, -1 }, { -1435, 10, -2 }, { -16, 10, 0 }, { -2235, 10, -2 }, { -1415, 10, -2 }, { -2035, 10, -2 }, { -158, 10, -1 }, { -18, 10, 0 }, { -16, 10, 0 }, { -198, 10, -1 }, { -1815, 10, -2 }, { -2235, 10, -2 }, { -218, 10, -1 }, { -215, 10, -2 }, { -22, 10, 0 }, { -1615, 10, -2 }, { -1035, 10, -2 }, { -38, 10, -1 }, { -22, 10, 0 }, { -2435, 10, -2 }, { -2415, 10, -2 }, { -1415, 10, -2 }, { -1235, 10, -2 }, { -2635, 10, -2 }, { -2015, 10, -2 }, { -6, 10, 0 }, { -2615, 10, -2 }, { -12, 10, 0 }, { -138, 10, -1 }, { -78, 10, -1 }, { -1815, 10, -2 }, { -2835, 10, -2 }, { -1635, 10, -2 }, { -98, 10, -1 }, { -2815, 10, -2 }, { -3235, 10, -2 }, { -2, 10, 1 }, { -1215, 10, -2 }, { -3435, 10, -2 }, { -3415, 10, -2 }, { -2215, 10, -2 }, { -218, 10, -1 }, { -14, 10, 0 }, { -1435, 10, -2 }, { -15049, 10, -4 }, { -36134, 10, -4 }, { -214643, 10, -4 }, { -235829, 10, -4 }, { -2244, 10, -2 }, { -240948, 10, -4 }, { -216593, 10, -4 }, { -237277, 10, -4 }, { -152777, 10, -4 }, { -161089, 10, -4 }, { -11444, 10, -3 }, { -91476, 10, -4 }, { -237905, 10, -4 }, { -38688, 10, -4 }, { -47446, 10, -4 }, { -246541, 10, -4 }, { -226609, 10, -4 }, { -218105, 10, -4 }, { -114253, 10, -4 }, { -138227, 10, -4 }, { -147123, 10, -4 }, { -146912, 10, -4 }, { -243571, 10, -4 }, { -224055, 10, -4 }, { -272462, 10, -4 }, { -2635, 10, -2 }, { -205077, 10, -4 }, { -208486, 10, -4 }, { -57823, 10, -4 }, { -52528, 10, -4 }, { -270462, 10, -4 }, { -2615, 10, -2 }, { -115325, 10, -4 }, { -113885, 10, -4 }, { -132349, 10, -4 }, { -151563, 10, -4 }, { -3015, 10, -2 }, { -198, 10, -1 }, { -1, 10, 1 }, { -3, 10, 1 }, { -1235, 10, -2 }, { -178, 10, -1 }, { -326981, 10, -4 }, { -350455, 10, -4 }, { -360019, 10, -4 }, { -35826, 10, -3 }, { -347851, 10, -4 }, { -32474, 10, -3 }, { -208059, 10, -4 }, { -233356, 10, -4 }, { -234941, 10, -4 }, { -217378, 10, -4 }, { -235912, 10, -4 }, { -218622, 10, -4 }, { -152214, 10, -4 }, { -153117, 10, -4 }, { -127786, 10, -4 }, { -158084, 10, -4 }, { -153918, 10, -4 }, { -128916, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 39, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 67, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 82, 83, 83, 84, 84 }, aid2 { 31, 32, 33, 45, 44, 43, 61, 62, 63, 34, 35, 35, 36, 34, 36, 42, 46, 40, 47, 41, 48, 42, 41, 40, 40, 51, 41, 50, 42, 49, 54, 55, 53, 56, 52, 57, 52, 58, 53, 60, 54, 59, 55, 58, 56, 59, 57, 60, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 78, 72, 77, 71, 76, 79, 80, 81, 76, 79, 77, 80, 78, 81, 82, 84, 83, 87, 86, 85, 86, 87, 85, 87, 85, 86 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 47, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3E000000000000000000000018300001A3468C183060C1 83060C000000015400001A00000000000E14A098020208C0000400880200D00800020000200000 008801000088192036881010A2200025A0000E8807C8E8FC8FC000020000100000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C102H60O18/c1-91(2)115-25-13-7-19-109-85(103)100-89 (107)113-23-11-17-29-27(117-93(5,6)119-29)15-9-21-111-87(105)102-90(108)114-24 -12-18-30-26(116-92(3,4)120-30)14-8-20-110-86(104)101(88(106)112-22-10-16-28(2 5)118-91)95-74-56-47-38-32-35-31-34-33-36(32)42-48-39(33)43-49-40(34)46-37(31) 44-50(41(35)47)59(74)65-52(44)61-55(46)73-58(49)64-54(43)63-57(48)75-60-51(42) 45(38)53-62(56)77(95)68-72-83-70-67(80(65)98(83,95)101)76(61)94(73,100)97(100) 79(64)69-71(82(70)97)84(72)99(102,81(68)66(53)60)96(75,102)78(63)69/h25-30H,7- 24H2,1-6H3/t25-,26-,27-,28-,29-,30-,94?,95?,96?,97?,98?,99?,100?,101?,102?/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "URBVBXXQRACHSY-GDLPDFLOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 148, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 157338132, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C102H60O18" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1573557, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(OC2CCCOC(=O)C34C(=O)OCCCC5C(CCCOC(=O)C67C(=O)OCCCC8C(CCC OC(=O)C9(C(=O)OCCCC2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C9C9= C%13C33C44C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%20C%18=C%18C(=C%15C%15=C% 20C67C%10=C%13C%20=C4C%17=C%18%15)C%24=C%14C%23=C%12C4=C%11C1=C1C(=C%224)C%21= C4C%19=C%16C6=C3C9=C2C1=C46)OC(O8)(C)C)OC(O5)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(O[C@@H]2CCCOC(=O)C34C(=O)OCCC[C@@H]5[C@@H](CCCOC(=O)C67C (=O)OCCC[C@@H]8[C@@H](CCCOC(=O)C9(C(=O)OCCC[C@H]2O1)C12C99C%10=C%11C%12=C%13C% 14=C%15C66C%13=C%10C%10=C9C9=C%13C33C44C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%2 4=C%20C%18=C%18C(=C%15C%15=C%20C67C%10=C%13C%20=C4C%17=C%18%15)C%24=C%14C%23=C %12C4=C%11C1=C1C(=C%224)C%21=C4C%19=C%16C6=C3C9=C2C1=C46)OC(O8)(C)C)OC(O5)(C)C )C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 213, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1572377965, 10, -6 } } }, count { heavy-atom 120, atom-chiral 15, atom-chiral-def 6, atom-chiral-undef 9, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }