PC-Compounds ::= { { id { id cid 70693446 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 45, 45, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 61, 62, 62, 63, 63, 63, 66, 66, 67, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 71, 73, 73, 73, 75, 75, 77, 77, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 94, 94, 95, 95, 96, 96, 98, 98, 99, 99, 100, 100, 101, 102, 103, 103, 104, 104, 105, 106, 106, 107, 107 }, aid2 { 37, 41, 141, 41, 42, 44, 46, 55, 56, 61, 64, 65, 74, 184, 72, 76, 97, 108, 194, 34, 35, 37, 34, 44, 115, 40, 55, 123, 46, 48, 125, 43, 61, 126, 42, 134, 135, 51, 56, 143, 49, 64, 146, 54, 65, 147, 62, 76, 155, 67, 72, 156, 58, 167, 168, 82, 83, 169, 84, 109, 97, 192, 193, 109, 195, 196, 109, 197, 198, 39, 41, 36, 42, 110, 45, 111, 112, 38, 40, 113, 114, 116, 117, 118, 46, 119, 44, 47, 120, 52, 53, 57, 121, 122, 50, 56, 124, 59, 65, 127, 70, 128, 129, 63, 64, 130, 68, 131, 69, 132, 60, 72, 133, 58, 77, 78, 73, 136, 71, 137, 138, 66, 139, 140, 62, 80, 142, 79, 144, 145, 75, 82, 76, 81, 148, 74, 149, 74, 150, 86, 87, 84, 151, 152, 85, 153, 154, 83, 90, 88, 157, 89, 158, 91, 92, 159, 160, 161, 97, 162, 163, 164, 94, 165, 166, 98, 99, 95, 170, 96, 171, 93, 172, 93, 173, 100, 174, 103, 175, 104, 176, 178, 101, 177, 102, 179, 102, 180, 106, 181, 107, 182, 101, 183, 185, 186, 105, 187, 105, 188, 189, 108, 190, 108, 191 }, order { double, single, single, double, double, double, double, double, double, double, double, double, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 34, above 17, top 18, bottom 39, below 41, parity any, type tetrahedral }, tetrahedral { center 35, above 17, top 36, bottom 42, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 19, top 38, bottom 46, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 21, top 47, bottom 44, below 120, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 20, top 50, bottom 56, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 24, top 59, bottom 65, below 127, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 23, top 64, bottom 63, below 130, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 25, top 60, bottom 72, below 133, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 28, top 73, bottom 55, below 136, parity counterclockwise, type tetrahedral }, tetrahedral { center 62, above 26, top 80, bottom 61, below 142, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 27, top 81, bottom 76, below 148, 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 }, conformers { { x { { 80622, 10, -4 }, { 46571, 10, -4 }, { 58818, 10, -4 }, { 66038, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 117736, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 140003, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54452, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 91281, 10, -4 }, { 131012, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 53642, 10, -4 }, { 97942, 10, -4 }, { 5623, 10, -3 }, { 64301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 117, 10, -1 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 10834, 10, -3 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 100679, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 126396, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 102416, 10, -4 }, { 80622, 10, -4 }, { 116293, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 124341, 10, -4 }, { 126078, 10, -4 }, { 141244, 10, -4 }, { 111813, 10, -4 }, { 128133, 10, -4 }, { 134057, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 109615, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 2, 10, 0 }, { 129185, 10, -4 }, { 13753, 10, -3 }, { 143454, 10, -4 }, { 71962, 10, -4 }, { 119472, 10, -4 }, { 113549, 10, -4 }, { 112722, 10, -4 }, { 122507, 10, -4 }, { 14519, 10, -3 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 128869, 10, -4 }, { 122945, 10, -4 }, { 130606, 10, -4 }, { 158564, 10, -4 }, { 66342, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 68671, 10, -4 }, { 55247, 10, -4 }, { 47654, 10, -4 }, { 52037, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 112708, 10, -4 }, { 110184, 10, -4 }, { 106603, 10, -4 }, { 68671, 10, -4 }, { 129292, 10, -4 }, { 1108, 10, -2 }, { 115924, 10, -4 }, { 132583, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 111972, 10, -4 }, { 52332, 10, -4 }, { 50468, 10, -4 }, { 9593, 10, -3 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 42187, 10, -4 }, { 77331, 10, -4 }, { 118554, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 118554, 10, -4 }, { 120632, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 96216, 10, -4 }, { 101339, 10, -4 }, { 66592, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 125619, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 90205, 10, -4 }, { 86532, 10, -4 }, { 137175, 10, -4 }, { 123383, 10, -4 }, { 13298, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 103548, 10, -4 }, { 158564, 10, -4 }, { 144534, 10, -4 }, { 135252, 10, -4 }, { 14631, 10, -4 }, { 138606, 10, -4 }, { 148203, 10, -4 }, { 118396, 10, -4 }, { 1088, 10, -2 }, { 108581, 10, -4 }, { 75252, 10, -4 }, { 124433, 10, -4 }, { 151016, 10, -4 }, { 172594, 10, -4 }, { 158564, 10, -4 }, { 172594, 10, -4 }, { 133619, 10, -4 }, { 124022, 10, -4 }, { 63301, 10, -4 }, { 57932, 10, -4 }, { 141079, 10, -4 }, { 172594, 10, -4 }, { 167224, 10, -4 }, { 163933, 10, -4 }, { 153195, 10, -4 } }, y { { -17899, 10, -4 }, { -32382, 10, -4 }, { -44629, 10, -4 }, { -59175, 10, -4 }, { -17899, 10, -4 }, { -12899, 10, -4 }, { -46167, 10, -4 }, { -17899, 10, -4 }, { 17101, 10, -4 }, { 17101, 10, -4 }, { 27101, 10, -4 }, { -87899, 10, -4 }, { 32101, 10, -4 }, { 27101, 10, -4 }, { 62101, 10, -4 }, { -72704, 10, -4 }, { -32899, 10, -4 }, { -17899, 10, -4 }, { -32899, 10, -4 }, { -12899, 10, -4 }, { 2101, 10, -4 }, { -51062, 10, -4 }, { -2899, 10, -4 }, { 17101, 10, -4 }, { 42101, 10, -4 }, { 27101, 10, -4 }, { 47101, 10, -4 }, { -45754, 10, -4 }, { 6542, 10, -3 }, { 42101, 10, -4 }, { 62101, 10, -4 }, { 42101, 10, -4 }, { 57101, 10, -4 }, { -27899, 10, -4 }, { -42899, 10, -4 }, { -47899, 10, -4 }, { -27899, 10, -4 }, { -32899, 10, -4 }, { -2531, 10, -3 }, { -27899, 10, -4 }, { -3497, 10, -3 }, { -49326, 10, -4 }, { -2899, 10, -4 }, { -12899, 10, -4 }, { -57899, 10, -4 }, { -17899, 10, -4 }, { 2101, 10, -4 }, { -17899, 10, -4 }, { 27101, 10, -4 }, { -27747, 10, -4 }, { 2101, 10, -4 }, { -62899, 10, -4 }, { -62899, 10, -4 }, { 47101, 10, -4 }, { -42747, 10, -4 }, { -12899, 10, -4 }, { -2899, 10, -4 }, { -49175, 10, -4 }, { 32101, 10, -4 }, { 57101, 10, -4 }, { 12101, 10, -4 }, { 17101, 10, -4 }, { -2899, 10, -4 }, { 12101, 10, -4 }, { 32101, 10, -4 }, { 62101, 10, -4 }, { 42101, 10, -4 }, { -72899, 10, -4 }, { -72899, 10, -4 }, { -31167, 10, -4 }, { 42101, 10, -4 }, { 42101, 10, -4 }, { -59023, 10, -4 }, { -77899, 10, -4 }, { 71988, 10, -4 }, { 32101, 10, -4 }, { 2101, 10, -4 }, { -12899, 10, -4 }, { 2101, 10, -4 }, { 12101, 10, -4 }, { 47101, 10, -4 }, { 5805, 10, -3 }, { 74051, 10, -4 }, { 47101, 10, -4 }, { -62443, 10, -4 }, { -41015, 10, -4 }, { -24739, 10, -4 }, { -2899, 10, -4 }, { -17899, 10, -4 }, { 79431, 10, -4 }, { -2899, 10, -4 }, { 12101, 10, -4 }, { -12899, 10, -4 }, { 83556, 10, -4 }, { -44435, 10, -4 }, { -28159, 10, -4 }, { 57101, 10, -4 }, { -56015, 10, -4 }, { -72291, 10, -4 }, { 88937, 10, -4 }, { 90999, 10, -4 }, { -38008, 10, -4 }, { 2101, 10, -4 }, { 17101, 10, -4 }, { 12101, 10, -4 }, { -59435, 10, -4 }, { -75711, 10, -4 }, { -69284, 10, -4 }, { 47101, 10, -4 }, { -40278, 10, -4 }, { -48975, 10, -4 }, { -42073, 10, -4 }, { -37648, 10, -4 }, { -37648, 10, -4 }, { -14799, 10, -4 }, { -19321, 10, -4 }, { -23705, 10, -4 }, { -31299, 10, -4 }, { -34099, 10, -4 }, { 3301, 10, -4 }, { 6851, 10, -4 }, { 6851, 10, -4 }, { -33975, 10, -4 }, { -21455, 10, -4 }, { -6699, 10, -4 }, { -999, 10, -4 }, { 24001, 10, -4 }, { -27747, 10, -4 }, { -33852, 10, -4 }, { -4099, 10, -4 }, { -59799, 10, -4 }, { -59799, 10, -4 }, { 50201, 10, -4 }, { -56888, 10, -4 }, { -46314, 10, -4 }, { -5316, 10, -3 }, { 26275, 10, -4 }, { 33178, 10, -4 }, { 62927, 10, -4 }, { 56025, 10, -4 }, { -36766, 10, -4 }, { 20201, 10, -4 }, { 201, 10, -4 }, { -7648, 10, -4 }, { -7648, 10, -4 }, { 14001, 10, -4 }, { 45201, 10, -4 }, { 48301, 10, -4 }, { -75999, 10, -4 }, { -75999, 10, -4 }, { 47927, 10, -4 }, { 41025, 10, -4 }, { -59023, 10, -4 }, { -65129, 10, -4 }, { 30201, 10, -4 }, { 53301, 10, -4 }, { 8301, 10, -4 }, { -15999, 10, -4 }, { 6732, 10, -4 }, { 9001, 10, -4 }, { 1747, 10, -3 }, { 48178, 10, -4 }, { 41275, 10, -4 }, { 51983, 10, -4 }, { 51851, 10, -4 }, { 51851, 10, -4 }, { -39648, 10, -4 }, { -4974, 10, -3 }, { 64751, 10, -4 }, { -45, 10, -1 }, { -18633, 10, -4 }, { 201, 10, -4 }, { -24099, 10, -4 }, { 78153, 10, -4 }, { -9099, 10, -4 }, { 15201, 10, -4 }, { 84834, 10, -4 }, { -15999, 10, -4 }, { -50541, 10, -4 }, { -24174, 10, -4 }, { -49909, 10, -4 }, { -76276, 10, -4 }, { 93551, 10, -4 }, { -90999, 10, -4 }, { 96892, 10, -4 }, { -40128, 10, -4 }, { -999, 10, -4 }, { 23301, 10, -4 }, { 15201, 10, -4 }, { -5545, 10, -3 }, { -81817, 10, -4 }, { 68301, 10, -4 }, { 59001, 10, -4 }, { -7881, 10, -3 }, { 45201, 10, -4 }, { 35901, 10, -4 }, { 60201, 10, -4 }, { 60201, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-down, 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 { 29, 29, 34, 35, 40, 43, 45, 45, 48, 49, 51, 52, 53, 54, 57, 57, 58, 62, 66, 66, 67, 68, 69, 70, 70, 75, 75, 77, 78, 79, 79, 83, 85, 85, 86, 87, 88, 89, 90, 91, 92, 94, 95, 96, 98, 99, 100, 103, 104, 106, 107 }, aid2 { 82, 83, 39, 42, 19, 47, 52, 53, 50, 59, 63, 68, 69, 60, 77, 78, 28, 80, 75, 82, 81, 74, 74, 86, 87, 83, 90, 88, 89, 91, 92, 94, 98, 99, 95, 96, 93, 93, 100, 103, 104, 101, 102, 102, 106, 107, 101, 105, 105, 108, 108 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 316, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 18 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 23 }, { 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 "2021.05.07" }, value binary '00000371F07FFE000000000000000000000000000001600000003060 C183000000005801F400001E00100800000C2CC19E043FCEF3C99200A80335F77C008280213122 2008D9A1BE6C988A66FAC2D1B39470086CD713D8D8079DC9E08EA0000000000200004000000000 040000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C76H89N17O16/c1-42-65(99)86-57(36-45-19-10-5-11-2 0-45)73(107)92-76(2,74(108)109)93(61(64(79)98)37-47-26-30-50(95)31-27-47)63(97 )40-60(87-66(100)52(77)33-46-24-28-49(94)29-25-46)72(106)89-56(35-44-17-8-4-9- 18-44)70(104)88-55(34-43-15-6-3-7-16-43)69(103)85-54(23-14-32-82-75(80)81)67(1 01)90-58(38-48-41-83-53-22-13-12-21-51(48)53)71(105)91-59(39-62(78)96)68(102)8 4-42/h3-13,15-22,24-31,41-42,52,54-61,83,94-95H,14,23,32-40,77H2,1-2H3,(H2,78, 96)(H2,79,98)(H,84,102)(H,85,103)(H,86,99)(H,87,100)(H,88,104)(H,89,106)(H,90, 101)(H,91,105)(H,92,107)(H,108,109)(H4,80,81,82)/t42-,52-,54-,55+,56-,57-,58-, 59-,60-,61-,76?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNTGNBUNWBJHKM-UEIAFFDZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1495.66731982" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C76H89N17O16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1496.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC(C(=O)NC(N(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O) NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=C C=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(CC7=CC=C(C=C7)O)C(=O)N)(C)C(=O)O)CC8=CC=CC=C8" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C(=O)N[C@H](C(=O)NC(N(C(=O)C[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](C(=O)N1)CC(=O)N)CC2=CNC3=CC=CC=C3 2)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)[C@@H](CC 7=CC=C(C=C7)O)C(=O)N)(C)C(=O)O)CC8=CC=CC=C8" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 552, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1495.66731982" } }, count { heavy-atom 109, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }