PC-Compounds ::= { { 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 { 61, 88, 62, 89, 63, 90, 64, 91, 66, 92, 65, 93, 61, 62, 63, 64, 65, 66, 106, 112, 107, 113, 108, 114, 109, 112, 110, 113, 111, 114, 22, 25, 28, 31, 23, 26, 29, 32, 24, 27, 30, 33, 25, 37, 43, 26, 38, 44, 27, 39, 45, 61, 64, 62, 65, 63, 66, 34, 35, 34, 36, 35, 36, 40, 46, 41, 47, 42, 48, 41, 40, 42, 41, 49, 42, 50, 40, 51, 52, 55, 53, 56, 54, 57, 52, 58, 53, 59, 54, 60, 55, 59, 56, 60, 57, 58, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 76, 71, 77, 72, 78, 81, 79, 80, 76, 79, 77, 80, 78, 81, 82, 83, 84, 85, 86, 87, 85, 87, 85, 86, 86, 87, 94, 121, 122, 95, 123, 124, 96, 125, 126, 97, 127, 128, 98, 129, 130, 99, 131, 132, 100, 133, 134, 101, 135, 136, 102, 137, 138, 103, 139, 140, 104, 141, 142, 105, 143, 144, 106, 145, 146, 107, 147, 148, 108, 149, 150, 110, 151, 152, 109, 153, 154, 111, 155, 156, 109, 157, 110, 158, 111, 159, 160, 161, 162, 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, single, double, double, single, 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, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 25, bottom 28, 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 27, bottom 30, below 33, parity any, type tetrahedral }, tetrahedral { center 22, above 19, top 25, bottom 37, below 43, 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 27, bottom 39, below 45, parity any, type tetrahedral }, tetrahedral { center 25, above 19, top 22, bottom 61, below 64, parity any, type tetrahedral }, tetrahedral { center 26, above 20, top 23, bottom 62, below 65, parity any, type tetrahedral }, tetrahedral { center 27, above 21, top 24, bottom 63, below 66, parity any, type tetrahedral }, tetrahedral { center 106, above 13, top 109, bottom 100, below 157, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 14, top 110, bottom 101, below 158, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 15, top 111, bottom 102, below 159, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 16, top 106, bottom 104, below 160, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 17, top 107, bottom 103, below 161, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 18, top 108, bottom 105, below 162, 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 { { 375, 10, -2 }, { 86538, 10, -4 }, { 125, 10, -1 }, { 45, 10, -1 }, { 1125, 10, -2 }, { 63462, 10, -4 }, { 15, 10, -1 }, { 98077, 10, -4 }, { 141667, 10, -4 }, { 55, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 125, 10, -2 }, { 25, 10, -1 }, { 11875, 10, -3 }, { 75, 10, -1 }, { 28846, 10, -4 }, { 121154, 10, -4 }, { 8333, 10, -4 }, { 63462, 10, -4 }, { 75, 10, -1 }, { 25, 10, -1 }, { 75, 10, -1 }, { 105, 10, -1 }, { 45, 10, -1 }, { 6875, 10, -3 }, { 125, 10, -1 }, { 5, 10, -1 }, { 80357, 10, -4 }, { 58333, 10, -4 }, { 15, 10, -1 }, { 5769, 10, -4 }, { 75, 10, -1 }, { 5357, 10, -4 }, { 75, 10, -1 }, { 65, 10, -1 }, { 25, 10, -1 }, { 91071, 10, -4 }, { 91667, 10, -4 }, { 105, 10, -1 }, { 26786, 10, -4 }, { 85, 10, -1 }, { 35, 10, -1 }, { 8125, 10, -3 }, { 108333, 10, -4 }, { 16071, 10, -4 }, { 625, 10, -3 }, { 95, 10, -1 }, { 375, 10, -2 }, { 86538, 10, -4 }, { 115, 10, -1 }, { 48214, 10, -4 }, { 625, 10, -3 }, { 125, 10, -1 }, { 58929, 10, -4 }, { 9375, 10, -3 }, { 135, 10, -1 }, { 1125, 10, -2 }, { 17308, 10, -4 }, { 101786, 10, -4 }, { 25, 10, -1 }, { 8125, 10, -3 }, { 135, 10, -1 }, { 41667, 10, -4 }, { 6875, 10, -3 }, { 1125, 10, -2 }, { 28846, 10, -4 }, { 1875, 10, -3 }, { 123214, 10, -4 }, { 109615, 10, -4 }, { 1875, 10, -3 }, { 98077, 10, -4 }, { 40385, 10, -4 }, { 9375, 10, -3 }, { 133929, 10, -4 }, { 3125, 10, -3 }, { 5769, 10, -4 }, { 121154, 10, -4 }, { 4375, 10, -3 }, { 10625, 10, -3 }, { 132692, 10, -4 }, { 3125, 10, -3 }, { 17308, 10, -4 }, { 11875, 10, -3 }, { 4375, 10, -3 }, { 10625, 10, -3 }, { 13125, 10, -3 }, { 375, 10, -2 }, { 91667, 10, -4 }, { 145, 10, -1 }, { 69643, 10, -4 }, { 1125, 10, -2 }, { 75, 10, -1 }, { 375, 10, -2 }, { 125, 10, -1 }, { 144643, 10, -4 }, { 51923, 10, -4 }, { 125, 10, -1 }, { 141667, 10, -4 }, { 25, 10, -1 }, { 41667, 10, -4 }, { 144231, 10, -4 }, { 5625, 10, -3 }, { 1125, 10, -2 }, { 132692, 10, -4 }, { 875, 10, -2 }, { 40385, 10, -4 }, { 14375, 10, -3 }, { 1125, 10, -2 }, { 5625, 10, -3 }, { 13125, 10, -3 }, { 375, 10, -2 }, { 8333, 10, -4 }, { 109615, 10, -4 }, { 375, 10, -2 }, { 625, 10, -2 }, { 25, 10, -1 }, { 75, 10, -1 }, { 108333, 10, -4 }, { 125, 10, -1 }, { 53076, 10, -4 }, { 19514, 10, -4 }, { 7368, 10, -3 }, { 87595, 10, -4 }, { 162407, 10, -4 }, { 153522, 10, -4 }, { 84666, 10, -4 }, { 79151, 10, -4 }, { 100623, 10, -4 }, { 129952, 10, -4 }, { 57938, 10, -4 }, { 77884, 10, -4 }, { 54472, 10, -4 }, { 20211, 10, -4 }, { 128808, 10, -4 }, { 139184, 10, -4 }, { 160059, 10, -4 }, { 126659, 10, -4 }, { 40153, 10, -4 }, { 35832, 10, -4 }, { 139718, 10, -4 }, { 137073, 10, -4 }, { 143848, 10, -4 }, { 159124, 10, -4 }, { 17568, 10, -4 }, { 915, 10, -3 }, { 23689, 10, -4 }, { 39276, 10, -4 }, { 159571, 10, -4 }, { 12625, 10, -3 }, { 72425, 10, -4 }, { 38366, 10, -4 }, { 10275, 10, -3 }, { 95247, 10, -4 }, { 115849, 10, -4 }, { 150264, 10, -4 }, { 75, 10, -1 }, { 58333, 10, -4 }, { 14375, 10, -3 }, { 1375, 10, -2 }, { 51923, 10, -4 }, { 144231, 10, -4 }, { 19514, 10, -4 }, { 375, 10, -2 }, { 55486, 10, -4 }, { 53476, 10, -4 }, { 78059, 10, -4 }, { 71524, 10, -4 }, { 11183, 10, -4 }, { 36514, 10, -4 }, { 38817, 10, -4 }, { 70312, 10, -4 }, { 92364, 10, -4 }, { 79688, 10, -4 }, { 90401, 10, -4 }, { 10694, 10, -3 }, { 126265, 10, -4 }, { 111171, 10, -4 }, { 1365, 10, -2 }, { 138829, 10, -4 } }, y { { -1235, 10, -2 }, { -3, 10, 1 }, { -18, 10, 0 }, { -2035, 10, -2 }, { -1015, 10, -2 }, { -3015, 10, -2 }, { -1635, 10, -2 }, { -3035, 10, -2 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -298, 10, -1 }, { -1415, 10, -2 }, { -435, 10, -2 }, { -3215, 10, -2 }, { -2815, 10, -2 }, { 0, 10, 0 }, { -298, 10, -1 }, { -298, 10, -1 }, { -1835, 10, -2 }, { -2415, 10, -2 }, { -158, 10, -1 }, { -1815, 10, -2 }, { -238, 10, -1 }, { -16, 10, 0 }, { -1615, 10, -2 }, { -2615, 10, -2 }, { -138, 10, -1 }, { -2035, 10, -2 }, { -22, 10, 0 }, { -18, 10, 0 }, { -2015, 10, -2 }, { -2435, 10, -2 }, { -1835, 10, -2 }, { -2235, 10, -2 }, { -2, 10, 1 }, { -198, 10, -1 }, { -198, 10, -1 }, { -2235, 10, -2 }, { -1815, 10, -2 }, { -198, 10, -1 }, { -218, 10, -1 }, { -2035, 10, -2 }, { -2, 10, 1 }, { -258, 10, -1 }, { -178, 10, -1 }, { -2215, 10, -2 }, { -2635, 10, -2 }, { -2015, 10, -2 }, { -22, 10, 0 }, { -24, 10, 0 }, { -2, 10, 1 }, { -2235, 10, -2 }, { -2835, 10, -2 }, { -2035, 10, -2 }, { -2215, 10, -2 }, { -26, 10, 0 }, { -2015, 10, -2 }, { -218, 10, -1 }, { -2415, 10, -2 }, { -2215, 10, -2 }, { -1435, 10, -2 }, { -278, 10, -1 }, { -1635, 10, -2 }, { -178, 10, -1 }, { -2815, 10, -2 }, { -1215, 10, -2 }, { -238, 10, -1 }, { -2815, 10, -2 }, { -22, 10, 0 }, { -2415, 10, -2 }, { -2615, 10, -2 }, { -2435, 10, -2 }, { -24, 10, 0 }, { -28, 10, 0 }, { -2235, 10, -2 }, { -258, 10, -1 }, { -3035, 10, -2 }, { -238, 10, -1 }, { -26, 10, 0 }, { -2635, 10, -2 }, { -24, 10, 0 }, { -278, 10, -1 }, { -3015, 10, -2 }, { -2615, 10, -2 }, { -28, 10, 0 }, { -2835, 10, -2 }, { -258, 10, -1 }, { -1035, 10, -2 }, { -3215, 10, -2 }, { -198, 10, -1 }, { -218, 10, -1 }, { -815, 10, -2 }, { -3235, 10, -2 }, { -835, 10, -2 }, { -338, 10, -1 }, { -2215, 10, -2 }, { -2435, 10, -2 }, { -58, 10, -1 }, { -3235, 10, -2 }, { -635, 10, -2 }, { -318, 10, -1 }, { -2435, 10, -2 }, { -2635, 10, -2 }, { -435, 10, -2 }, { -3, 10, 1 }, { -4, 10, 0 }, { -3, 10, 1 }, { -26, 10, 0 }, { -215, 10, -2 }, { -2835, 10, -2 }, { -278, 10, -1 }, { -235, 10, -2 }, { -3235, 10, -2 }, { -3015, 10, -2 }, { -415, 10, -2 }, { -38, 10, -1 }, { -3435, 10, -2 }, { -3415, 10, -2 }, { -318, 10, -1 }, { -32, 10, 0 }, { -112493, 10, -4 }, { -1035, 10, -2 }, { -321552, 10, -4 }, { -339019, 10, -4 }, { -202527, 10, -4 }, { -182161, 10, -4 }, { -227889, 10, -4 }, { -202732, 10, -4 }, { -67993, 10, -4 }, { -85853, 10, -4 }, { -329192, 10, -4 }, { -341254, 10, -4 }, { -89454, 10, -4 }, { -88458, 10, -4 }, { -355578, 10, -4 }, { -32694, 10, -3 }, { -230765, 10, -4 }, { -221195, 10, -4 }, { -229899, 10, -4 }, { -251537, 10, -4 }, { -68338, 10, -4 }, { -44668, 10, -4 }, { -341353, 10, -4 }, { -319169, 10, -4 }, { -47121, 10, -4 }, { -72001, 10, -4 }, { -317441, 10, -4 }, { -335827, 10, -4 }, { -25289, 10, -3 }, { -24307, 10, -3 }, { -271365, 10, -4 }, { -265412, 10, -4 }, { -58614, 10, -4 }, { -38418, 10, -4 }, { -293692, 10, -4 }, { -29616, 10, -3 }, { -615, 10, -2 }, { -32, 10, 0 }, { -28, 10, 0 }, { -415, 10, -2 }, { -3035, 10, -2 }, { -3035, 10, -2 }, { -415, 10, -2 }, { -59486, 10, -4 }, { -415, 10, -2 }, { -53559, 10, -4 }, { -47024, 10, -4 }, { -22441, 10, -4 }, { -355014, 10, -4 }, { -357317, 10, -4 }, { -331986, 10, -4 }, { -358864, 10, -4 }, { -346188, 10, -4 }, { -324136, 10, -4 }, { -316607, 10, -4 }, { -335932, 10, -4 }, { -319393, 10, -4 }, { -3315, 10, -2 }, { -333829, 10, -4 }, { -3085, 10, -2 } }, 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, 43, 44, 45, 61, 62, 63, 34, 35, 34, 36, 35, 36, 40, 46, 41, 47, 42, 48, 41, 40, 42, 41, 49, 42, 50, 40, 51, 52, 55, 53, 56, 54, 57, 52, 58, 53, 59, 54, 60, 55, 59, 56, 60, 57, 58, 67, 68, 69, 73, 74, 75, 70, 71, 72, 70, 76, 71, 77, 72, 78, 81, 79, 80, 76, 79, 77, 80, 78, 81, 82, 83, 84, 85, 86, 87, 85, 87, 85, 86, 86, 87 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 47, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07C3E000000000000000000000018300001A3468C183060 C183060C000000015400001A00000000000E14A098020208C0000400880200D008000200002000 00008801000088192036881010A2200025A0000E8807C8E8FC8FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, 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 (25)118-91)95-74-56-47-38-32-35-31-34-33-36(32)42-48-39(33)43-49-40(34)46-37(3 1)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(4 2)45(38)53-62(56)77(95)68-72-83-70-67(80(65)98(83,95)101)76(61)94(73,100)97(10 0)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?/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "URBVBXXQRACHSY-GDLPDFLOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 148, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1573.38131990" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C102H60O18" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1573.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(OC2CCCOC(=O)C34C(=O)OCCCC5C(CCCOC(=O)C67C(=O)OCCCC8C(C CCOC(=O)C9(C(=O)OCCCC2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C%1 3C67C6=C7C%15=C%15C%16=C%17C%18=C%19C%15=C%14C%14=C%12C%12=C%11C1=C1C%11=C%12C (=C%19%14)C%12=C%18C%14=C%17C%15=C%17C33C44C%18=C%19C%17=C%14C(=C%12%11)C%19=C 1C2=C%18C(=C9%10)C4=C%13C6=C3C%15=C%167)OC(O8)(C)C)OC(O5)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(O[C@@H]2CCCOC(=O)C34C(=O)OCCC[C@@H]5[C@@H](CCCOC(=O)C6 7C(=O)OCCC[C@@H]8[C@@H](CCCOC(=O)C9(C(=O)OCCC[C@H]2O1)C12C99C%10=C%11C%12=C%13 C%14=C%15C66C%13=C%10C%10=C%13C67C6=C7C%15=C%15C%16=C%17C%18=C%19C%15=C%14C%14 =C%12C%12=C%11C1=C1C%11=C%12C(=C%19%14)C%12=C%18C%14=C%17C%15=C%17C33C44C%18=C %19C%17=C%14C(=C%12%11)C%19=C1C2=C%18C(=C9%10)C4=C%13C6=C3C%15=C%167)OC(O8)(C) C)OC(O5)(C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 213, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1572.37796506" } }, 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 } } }