PC-Compounds ::= { { id { id cid 71223608 }, 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 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 32, 33, 33, 33 }, aid2 { 31, 32, 16, 49, 17, 25, 19, 23, 66, 25, 30, 32, 9, 10, 11, 12, 10, 15, 34, 35, 36, 13, 16, 37, 14, 38, 39, 14, 40, 41, 42, 43, 17, 44, 45, 18, 46, 21, 47, 19, 20, 48, 22, 50, 51, 52, 24, 26, 23, 28, 29, 27, 53, 54, 55, 56, 27, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 31, 67, 33, 68, 69, 70 }, order { single, single, single, single, single, single, double, 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, double, 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 } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 13, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 11, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 21, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 20, bottom 19, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 27, bottom 22, below 53, parity counterclockwise, type tetrahedral }, planar { left 21, ltop 17, lbottom 24, right 26, rtop 57, rbottom 30, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { -69212, 10, -4 }, { 30611, 10, -4 }, { -2422, 10, -4 }, { 29722, 10, -4 }, { 23139, 10, -4 }, { 566, 10, -4 }, { -53498, 10, -4 }, { 8897, 10, -4 }, { -3844, 10, -4 }, { 2021, 10, -4 }, { 22963, 10, -4 }, { 868, 10, -3 }, { 31448, 10, -4 }, { 2334, 10, -3 }, { -4122, 10, -4 }, { 24864, 10, -4 }, { -8839, 10, -4 }, { 33475, 10, -4 }, { 31741, 10, -4 }, { 48286, 10, -4 }, { -23656, 10, -4 }, { 33576, 10, -4 }, { 22804, 10, -4 }, { -28957, 10, -4 }, { 1857, 10, -4 }, { -31132, 10, -4 }, { 8334, 10, -4 }, { 47489, 10, -4 }, { 33418, 10, -4 }, { -45663, 10, -4 }, { -5239, 10, -3 }, { -66082, 10, -4 }, { -77416, 10, -4 }, { -13075, 10, -4 }, { 6716, 10, -4 }, { -3406, 10, -4 }, { 25077, 10, -4 }, { 4445, 10, -4 }, { 2736, 10, -4 }, { 32562, 10, -4 }, { 4152, 10, -3 }, { 26408, 10, -4 }, { 24874, 10, -4 }, { 5862, 10, -4 }, { -10341, 10, -4 }, { 151, 10, -2 }, { -5635, 10, -4 }, { 29567, 10, -4 }, { 30799, 10, -4 }, { 52744, 10, -4 }, { 49797, 10, -4 }, { 5396, 10, -3 }, { 25757, 10, -4 }, { -32348, 10, -4 }, { -3727, 10, -3 }, { -21408, 10, -4 }, { -26124, 10, -4 }, { 2036, 10, -4 }, { 7739, 10, -4 }, { 55505, 10, -4 }, { 48368, 10, -4 }, { 49459, 10, -4 }, { 24197, 10, -4 }, { 4178, 10, -3 }, { 34258, 10, -4 }, { 2002, 10, -3 }, { -48426, 10, -4 }, { -82772, 10, -4 }, { -84473, 10, -4 }, { -73841, 10, -4 } }, y { { -7339, 10, -4 }, { 15274, 10, -4 }, { -12207, 10, -4 }, { -12728, 10, -4 }, { -38873, 10, -4 }, { -19587, 10, -4 }, { 427, 10, -4 }, { 31338, 10, -4 }, { 24586, 10, -4 }, { 36068, 10, -4 }, { 25614, 10, -4 }, { 40811, 10, -4 }, { 37604, 10, -4 }, { 44472, 10, -4 }, { 11119, 10, -4 }, { 12621, 10, -4 }, { 22, 10, -4 }, { 2054, 10, -4 }, { -11844, 10, -4 }, { 5742, 10, -4 }, { -1892, 10, -4 }, { -24745, 10, -4 }, { -35584, 10, -4 }, { -5089, 10, -4 }, { -20914, 10, -4 }, { -587, 10, -4 }, { -32887, 10, -4 }, { -30338, 10, -4 }, { -22274, 10, -4 }, { -2346, 10, -4 }, { -6674, 10, -4 }, { -1849, 10, -4 }, { 7, 10, -4 }, { 26667, 10, -4 }, { 34001, 10, -4 }, { 45452, 10, -4 }, { 23512, 10, -4 }, { 3584, 10, -3 }, { 49801, 10, -4 }, { 44607, 10, -4 }, { 3491, 10, -3 }, { 40909, 10, -4 }, { 55314, 10, -4 }, { 8637, 10, -4 }, { 11859, 10, -4 }, { 8214, 10, -4 }, { 2445, 10, -4 }, { 1511, 10, -4 }, { 6942, 10, -4 }, { 5643, 10, -4 }, { 15657, 10, -4 }, { -1323, 10, -4 }, { -44841, 10, -4 }, { 401, 10, -3 }, { -12195, 10, -4 }, { -9874, 10, -4 }, { 1445, 10, -4 }, { -41475, 10, -4 }, { -31944, 10, -4 }, { -23413, 10, -4 }, { -32079, 10, -4 }, { -39838, 10, -4 }, { -17348, 10, -4 }, { -15968, 10, -4 }, { -31704, 10, -4 }, { -31152, 10, -4 }, { -941, 10, -3 }, { -9406, 10, -4 }, { 7452, 10, -4 }, { 3502, 10, -4 } }, z { { 14822, 10, -4 }, { 17371, 10, -4 }, { -8813, 10, -4 }, { 15744, 10, -4 }, { 12484, 10, -4 }, { 12866, 10, -4 }, { -4178, 10, -4 }, { -2415, 10, -4 }, { -7378, 10, -4 }, { -15081, 10, -4 }, { -3735, 10, -4 }, { 9341, 10, -4 }, { 871, 10, -4 }, { 1188, 10, -3 }, { -14036, 10, -4 }, { 4597, 10, -4 }, { -4544, 10, -4 }, { -2865, 10, -4 }, { 3576, 10, -4 }, { -3269, 10, -4 }, { -5154, 10, -4 }, { -4917, 10, -4 }, { -1413, 10, -4 }, { -18863, 10, -4 }, { 769, 10, -4 }, { 5972, 10, -4 }, { -5771, 10, -4 }, { -1126, 10, -4 }, { -20095, 10, -4 }, { 6854, 10, -4 }, { 18089, 10, -4 }, { -1133, 10, -4 }, { -10453, 10, -4 }, { -2067, 10, -4 }, { -24632, 10, -4 }, { -14932, 10, -4 }, { -14287, 10, -4 }, { 1814, 10, -3 }, { 7394, 10, -4 }, { -7511, 10, -4 }, { 4167, 10, -4 }, { 21775, 10, -4 }, { 11776, 10, -4 }, { -1784, 10, -3 }, { -23024, 10, -4 }, { 6635, 10, -4 }, { 5656, 10, -4 }, { -13057, 10, -4 }, { 22369, 10, -4 }, { 6734, 10, -4 }, { -7632, 10, -4 }, { -9389, 10, -4 }, { -6534, 10, -4 }, { -23916, 10, -4 }, { -18437, 10, -4 }, { -25194, 10, -4 }, { 15419, 10, -4 }, { -3112, 10, -4 }, { -16668, 10, -4 }, { -3885, 10, -4 }, { 9658, 10, -4 }, { -6223, 10, -4 }, { -23343, 10, -4 }, { -23289, 10, -4 }, { -25621, 10, -4 }, { 17492, 10, -4 }, { 27769, 10, -4 }, { -12055, 10, -4 }, { -6629, 10, -4 }, { -20195, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version 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373, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 28, 18, 24, 17, 13, 32, 23, 20, 6, 27, 14, 15, 7, 30, 16, 22, 12, 25, 8, 33, 29, 19, 11, 31, 5, 10, 21, 26, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.08", "10 -0.2", "11 0.09", "12 0.09", "15 0.09", "16 0.28", "17 0.42", "18 0.06", "19 0.45", "2 -0.68", "21 -0.28", "22 0.06", "23 0.28", "24 0.14", "25 0.66", "26 -0.1", "27 0.06", "3 -0.43", "30 0.18", "31 -0.11", "32 0.2", "33 0.18", "34 0.1", "35 0.1", "36 0.1", "4 -0.57", "49 0.4", "5 -0.68", "57 0.15", "6 -0.57", "66 0.4", "67 0.15", "7 -0.57", "8 -0.19", "9 -0.19" } }, { urn { label "Count", name "Effective 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