PC-Compound ::= { id { id cid 16148609 }, 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 }, element { 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, 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, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 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, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 45, 45, 46, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 51, 53, 55, 57, 57, 58, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 69, 70, 70, 71, 72, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 94, 94, 95, 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, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 124, 125, 126 }, aid2 { 82, 99, 81, 100, 83, 101, 84, 102, 85, 103, 86, 104, 87, 105, 88, 106, 81, 82, 84, 83, 85, 86, 88, 87, 18, 25, 29, 30, 25, 31, 32, 20, 27, 34, 38, 27, 33, 37, 22, 26, 36, 40, 26, 35, 39, 24, 28, 41, 42, 28, 43, 44, 81, 82, 85, 86, 83, 84, 87, 88, 50, 60, 49, 59, 51, 57, 52, 58, 50, 61, 49, 62, 52, 64, 51, 63, 53, 65, 54, 66, 56, 68, 55, 67, 53, 72, 54, 71, 55, 70, 56, 69, 47, 73, 75, 90, 48, 74, 76, 89, 78, 80, 92, 77, 79, 91, 50, 52, 54, 56, 60, 75, 59, 76, 74, 73, 65, 73, 66, 74, 67, 75, 68, 76, 80, 79, 78, 77, 71, 77, 72, 78, 79, 80, 94, 129, 130, 93, 127, 128, 95, 131, 132, 96, 133, 134, 96, 98, 95, 97, 136, 135, 107, 139, 140, 108, 137, 138, 109, 141, 142, 110, 143, 144, 111, 145, 146, 112, 147, 148, 113, 149, 150, 114, 151, 152, 116, 155, 156, 115, 153, 154, 117, 157, 158, 118, 159, 160, 120, 122, 119, 121, 163, 164, 165, 166, 167, 168, 169, 170, 171, 161, 162, 172, 173, 174, 175, 176, 177, 178, 123, 125, 124, 126, 124, 179, 123, 180, 126, 181, 125, 182, 184, 183, 186, 185 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, double, double, single, double, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, double, double, 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, 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, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 20, top 27, bottom 34, below 38, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 27, bottom 33, below 37, parity any, type tetrahedral }, tetrahedral { center 21, above 22, top 26, bottom 36, below 40, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 26, bottom 35, below 39, 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 }, conformers { { x { { 95, 10, -1 }, { 106875, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { 125, 10, -1 }, { 145, 10, -1 }, { 2375, 10, -3 }, { 11875, 10, -3 }, { 130625, 10, -4 }, { 31667, 10, -4 }, { 35, 10, -1 }, { 15, 10, -1 }, { 135, 10, -1 }, { 155, 10, -1 }, { 16625, 10, -3 }, { 7125, 10, -3 }, { 19, 10, -1 }, { 57, 10, -1 }, { 51154, 10, -4 }, { 7308, 10, -4 }, { 95, 10, -1 }, { 124231, 10, -4 }, { 79167, 10, -4 }, { 174167, 10, -4 }, { 95, 10, -1 }, { 106176, 10, -4 }, { 5588, 10, -4 }, { 95, 10, -1 }, { 11875, 10, -4 }, { 35625, 10, -4 }, { 59375, 10, -4 }, { 83125, 10, -4 }, { 95, 10, -2 }, { 475, 10, -2 }, { 1235, 10, -2 }, { 855, 10, -2 }, { 16765, 10, -4 }, { 61471, 10, -4 }, { 139706, 10, -4 }, { 117353, 10, -4 }, { 45, 10, -1 }, { 95, 10, -1 }, { 165, 10, -1 }, { 175, 10, -1 }, { 36538, 10, -4 }, { 80385, 10, -4 }, { 39118, 10, -4 }, { 83824, 10, -4 }, { 475, 10, -2 }, { 95, 10, -2 }, { 855, 10, -2 }, { 1235, 10, -2 }, { 27941, 10, -4 }, { 83824, 10, -4 }, { 150882, 10, -4 }, { 162059, 10, -4 }, { 1045, 10, -2 }, { 1425, 10, -2 }, { 665, 10, -2 }, { 285, 10, -2 }, { 21923, 10, -4 }, { 65769, 10, -4 }, { 109615, 10, -4 }, { 138846, 10, -4 }, { 27941, 10, -4 }, { 72647, 10, -4 }, { 128529, 10, -4 }, { 150882, 10, -4 }, { 115, 10, -1 }, { 65, 10, -1 }, { 105, 10, -1 }, { 55, 10, -1 }, { 285, 10, -2 }, { 665, 10, -2 }, { 1045, 10, -2 }, { 1425, 10, -2 }, { 106176, 10, -4 }, { 50294, 10, -4 }, { 95, 10, -1 }, { 39118, 10, -4 }, { 95, 10, -1 }, { 475, 10, -2 }, { 5588, 10, -4 }, { 16765, 10, -4 }, { 128529, 10, -4 }, { 139706, 10, -4 }, { 475, 10, -2 }, { 1425, 10, -2 }, { 95, 10, -1 }, { 50294, 10, -4 }, { 117353, 10, -4 }, { 61471, 10, -4 }, { 72647, 10, -4 }, { 184412, 10, -4 }, { 184412, 10, -4 }, { 75, 10, -1 }, { 182692, 10, -4 }, { 85, 10, -1 }, { 1425, 10, -2 }, { 1615, 10, -2 }, { 15833, 10, -4 }, { 475, 10, -2 }, { 110833, 10, -4 }, { 1425, 10, -2 }, { 475, 10, -2 }, { 1425, 10, -2 }, { 1805, 10, -2 }, { 185, 10, -1 }, { 158333, 10, -4 }, { 1615, 10, -2 }, { 19, 10, -1 }, { 57, 10, -1 }, { 133, 10, -1 }, { 171, 10, -1 }, { 1425, 10, -2 }, { 475, 10, -2 }, { 1805, 10, -2 }, { 173235, 10, -4 }, { 153462, 10, -4 }, { 133, 10, -1 }, { 168077, 10, -4 }, { 171, 10, -1 }, { 154375, 10, -4 }, { 162059, 10, -4 }, { 178125, 10, -4 }, { 173235, 10, -4 }, { 30101, 10, -4 }, { 6528, 10, -3 }, { 76151, 10, -4 }, { 98959, 10, -4 }, { 101649, 10, -4 }, { 123129, 10, -4 }, { 81578, 10, -4 }, { 46119, 10, -4 }, { 82353, 10, -4 }, { 198226, 10, -4 }, { 65642, 10, -4 }, { 8879, 10, -3 }, { 201195, 10, -4 }, { 162393, 10, -4 }, { 161521, 10, -4 }, { 130729, 10, -4 }, { 181747, 10, -4 }, { 166227, 10, -4 }, { 35569, 10, -4 }, { -3475, 10, -4 }, { 6788, 10, -3 }, { 30715, 10, -4 }, { 95475, 10, -4 }, { 97301, 10, -4 }, { 122847, 10, -4 }, { 133807, 10, -4 }, { 162201, 10, -4 }, { 152631, 10, -4 }, { 67334, 10, -4 }, { 56671, 10, -4 }, { 162517, 10, -4 }, { 200862, 10, -4 }, { 18964, 10, -3 }, { 203744, 10, -4 }, { 159289, 10, -4 }, { 187688, 10, -4 }, { -1136, 10, -4 }, { 22188, 10, -4 }, { 39136, 10, -4 }, { 38585, 10, -4 }, { 65747, 10, -4 }, { 75415, 10, -4 }, { 119343, 10, -4 }, { 148136, 10, -4 }, { 146657, 10, -4 }, { 182711, 10, -4 }, { 122113, 10, -4 }, { 1425, 10, -2 }, { 162887, 10, -4 }, { 27113, 10, -4 }, { 475, 10, -2 }, { 67887, 10, -4 }, { 1331, 10, -2 }, { 112614, 10, -4 }, { 187455, 10, -4 }, { 189494, 10, -4 }, { 143597, 10, -4 }, { 16776, 10, -3 }, { 19346, 10, -3 }, { 197833, 10, -4 } }, y { { 0, 10, 0 }, { -835, 10, -2 }, { -2035, 10, -2 }, { -198, 10, -1 }, { -2035, 10, -2 }, { -198, 10, -1 }, { -2835, 10, -2 }, { -278, 10, -1 }, { -815, 10, -2 }, { -435, 10, -2 }, { -2, 10, 1 }, { -2015, 10, -2 }, { -2015, 10, -2 }, { -2, 10, 1 }, { -28, 10, 0 }, { -2815, 10, -2 }, { -635, 10, -2 }, { -615, 10, -2 }, { -14, 10, 0 }, { -1435, 10, -2 }, { -138, 10, -1 }, { -1435, 10, -2 }, { -218, 10, -1 }, { -2215, 10, -2 }, { -415, 10, -2 }, { -1615, 10, -2 }, { -1635, 10, -2 }, { -238, 10, -1 }, { -835, 10, -2 }, { -815, 10, -2 }, { -78, 10, -1 }, { -8, 10, 0 }, { -1235, 10, -2 }, { -118, 10, -1 }, { -118, 10, -1 }, { -1235, 10, -2 }, { -1615, 10, -2 }, { -1615, 10, -2 }, { -1635, 10, -2 }, { -158, 10, -1 }, { -2035, 10, -2 }, { -2015, 10, -2 }, { -2035, 10, -2 }, { -2015, 10, -2 }, { -138, 10, -1 }, { -1415, 10, -2 }, { -16, 10, 0 }, { -16, 10, 0 }, { -98, 10, -1 }, { -1035, 10, -2 }, { -1035, 10, -2 }, { -98, 10, -1 }, { -178, 10, -1 }, { -18, 10, 0 }, { -1815, 10, -2 }, { -178, 10, -1 }, { -1015, 10, -2 }, { -1, 10, 1 }, { -1, 10, 1 }, { -1015, 10, -2 }, { -1415, 10, -2 }, { -1435, 10, -2 }, { -14, 10, 0 }, { -1415, 10, -2 }, { -158, 10, -1 }, { -158, 10, -1 }, { -16, 10, 0 }, { -1615, 10, -2 }, { -2, 10, 1 }, { -198, 10, -1 }, { -198, 10, -1 }, { -2015, 10, -2 }, { -1215, 10, -2 }, { -12, 10, 0 }, { -1215, 10, -2 }, { -12, 10, 0 }, { -1815, 10, -2 }, { -1835, 10, -2 }, { -1835, 10, -2 }, { -18, 10, 0 }, { -58, 10, -1 }, { -235, 10, -2 }, { -1835, 10, -2 }, { -1815, 10, -2 }, { -18, 10, 0 }, { -1835, 10, -2 }, { -2635, 10, -2 }, { -2615, 10, -2 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -178, 10, -1 }, { -1815, 10, -2 }, { -178, 10, -1 }, { -1635, 10, -2 }, { -1835, 10, -2 }, { -2, 10, 1 }, { -1435, 10, -2 }, { -2035, 10, -2 }, { -215, 10, -2 }, { -1035, 10, -2 }, { -2235, 10, -2 }, { -2215, 10, -2 }, { -22, 10, 0 }, { -2235, 10, -2 }, { -3035, 10, -2 }, { -3015, 10, -2 }, { -1215, 10, -2 }, { -198, 10, -1 }, { -38, 10, -1 }, { -1235, 10, -2 }, { -2435, 10, -2 }, { -2415, 10, -2 }, { -24, 10, 0 }, { -2435, 10, -2 }, { -3215, 10, -2 }, { -3235, 10, -2 }, { -1015, 10, -2 }, { -18, 10, 0 }, { -138, 10, -1 }, { -6, 10, 0 }, { -14, 10, 0 }, { -635, 10, -2 }, { -78, 10, -1 }, { -158, 10, -1 }, { -8, 10, 0 }, { -16, 10, 0 }, { -166304, 10, -4 }, { -149678, 10, -4 }, { -171268, 10, -4 }, { -183499, 10, -4 }, { -191, 10, -1 }, { -158449, 10, -4 }, { -178139, 10, -4 }, { -194914, 10, -4 }, { -219015, 10, -4 }, { -198493, 10, -4 }, { -209895, 10, -4 }, { -223531, 10, -4 }, { -15206, 10, -3 }, { -145384, 10, -4 }, { -14162, 10, -4 }, { -38145, 10, -4 }, { -10588, 10, -3 }, { -83669, 10, -4 }, { -228612, 10, -4 }, { -230043, 10, -4 }, { -220958, 10, -4 }, { -233071, 10, -4 }, { -206593, 10, -4 }, { -235248, 10, -4 }, { -21808, 10, -3 }, { -241941, 10, -4 }, { -306742, 10, -4 }, { -283809, 10, -4 }, { -308213, 10, -4 }, { -285292, 10, -4 }, { -111897, 10, -4 }, { -120488, 10, -4 }, { -217852, 10, -4 }, { -189981, 10, -4 }, { -260188, 10, -4 }, { -255211, 10, -4 }, { -246688, 10, -4 }, { -263636, 10, -4 }, { -240312, 10, -4 }, { -250247, 10, -4 }, { -259915, 10, -4 }, { -232753, 10, -4 }, { -255136, 10, -4 }, { -253657, 10, -4 }, { -224864, 10, -4 }, { -226812, 10, -4 }, { -3215, 10, -2 }, { -341887, 10, -4 }, { -3215, 10, -2 }, { -3235, 10, -2 }, { -343887, 10, -4 }, { -3235, 10, -2 }, { -136979, 10, -4 }, { -60155, 10, -4 }, { -133667, 10, -4 }, { -54921, 10, -4 }, { -166647, 10, -4 }, { -62622, 10, -4 }, { -157434, 10, -4 }, { -74782, 10, -4 } }, style { annotation { 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 }, aid1 { 19, 20, 21, 22, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 49, 51, 53, 55, 57, 57, 58, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 69, 70, 70, 71, 72, 109, 109, 110, 110, 117, 117, 118, 118, 119, 120, 121, 122 }, aid2 { 27, 27, 26, 26, 50, 60, 49, 59, 51, 57, 52, 58, 50, 61, 49, 62, 52, 64, 51, 63, 53, 65, 54, 66, 56, 68, 55, 67, 53, 72, 54, 71, 55, 70, 56, 69, 50, 52, 54, 56, 60, 75, 59, 76, 74, 73, 65, 73, 66, 74, 67, 75, 68, 76, 80, 79, 78, 77, 71, 77, 72, 78, 79, 80, 120, 122, 119, 121, 123, 125, 124, 126, 124, 123, 126, 125 } } } } } }, 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 { 529, 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 16 }, { 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 18 }, { 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 '00000371F07C3E00000000000000000000001830000183060C183060C1 83060C000000815400001A00000000000E00A09802320880000400880220D20800020000200000 08880100088808263688311882300025E00108A80788C8F08FC000020000100000800004000020 0001000008000000'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/C110H60O16/c1-7-119-87(111)107(88(112)120-8-2)99-71 -39-41-65-45-49-69-53-51-67-47-43-63(39)95(65)27-25-35(29-97(67,69)95)19-13-33 -15-21-37(22-16-33)31-125-93(117)110-94(118)126-32-38-23-17-34(18-24-38)14-20- 36-26-28-96-64-40-42-66(96)46-50-70-54-52-68(98(70,96)30-36)48-44(64)76-56(72( 40)99)55(71)75(43)101-79(47)59-60(80(48)102(76,101)108(101,89(113)121-9-3)90(1 14)122-10-4)84(52)105(110,83(51)59)106(110)85(53)61-62(86(54)106)82(50)104-78( 46)58-57(73(41)100(99,107)74(42)58)77(45)103(104,81(49)61)109(104,91(115)123-1 1-5)92(116)124-12-6/h15-18,21-26H,7-14,19-20,27-32H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "CBXATZVUTMZZBP-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 { 134, 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 { 1637391491, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C110H60O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 16376438, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C4C8=C9C1=C7C47C%10=C1C1=C%11C%12=C %13C11C99CC=C(C1)CCC1=CC=C(COC(=O)C%14%15C(=O)OCC%16=CC=C(CCC%17=CCC%18%19C%20 =C%21C5=C%18C5=C6C4(C7(C(=O)OCC)C(=O)OCC)C4=C5C5=C6C7=C(C%195C%17)C5=C%17C%18= C7C%14(C%12=C%18C7=C%13C%12=C%13C77C%17(C7(C(=O)OCC)C(=O)OCC)C(=C5%20)C(=C%212 )C%13=C3C8=C9%12)C%152C6=C4C%10=C2%11)C=C%16)C=C1)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C4C8=C9C1=C7C47C%10=C1C1=C%11C%12=C %13C11C99CC=C(C1)CCC1=CC=C(COC(=O)C%14%15C(=O)OCC%16=CC=C(CCC%17=CCC%18%19C%20 =C%21C5=C%18C5=C6C4(C7(C(=O)OCC)C(=O)OCC)C4=C5C5=C6C7=C(C%195C%17)C5=C%17C%18= C7C%14(C%12=C%18C7=C%13C%12=C%13C77C%17(C7(C(=O)OCC)C(=O)OCC)C(=C5%20)C(=C%212 )C%13=C3C8=C9%12)C%152C6=C4C%10=C2%11)C=C%16)C=C1)C(=O)OCC" }, { 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 { 21, 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 { 1636388136, 10, -6 } } }, count { heavy-atom 126, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }