PC-Compounds ::= { { id { id cid 71103219 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 42, 13, 43, 17, 19, 51, 23, 52, 20, 28, 57, 29, 15, 25, 26, 29, 55, 56, 12, 13, 15, 36, 14, 37, 17, 19, 16, 18, 38, 20, 39, 17, 23, 22, 40, 41, 21, 21, 29, 24, 27, 24, 28, 44, 45, 46, 47, 48, 49, 30, 50, 31, 31, 32, 33, 34, 53, 35, 54, 35, 58, 59 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 20, below 39, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 13551, 10, -4 }, { 31934, 10, -4 }, { 7401, 10, -4 }, { 20839, 10, -4 }, { -15558, 10, -4 }, { 46842, 10, -4 }, { -40228, 10, -4 }, { 47283, 10, -4 }, { 49178, 10, -4 }, { 24407, 10, -4 }, { 24029, 10, -4 }, { 12237, 10, -4 }, { 22808, 10, -4 }, { -1618, 10, -4 }, { 37481, 10, -4 }, { -2895, 10, -4 }, { 8944, 10, -4 }, { -12633, 10, -4 }, { 26079, 10, -4 }, { 39682, 10, -4 }, { 33524, 10, -4 }, { -25904, 10, -4 }, { -14229, 10, -4 }, { -26552, 10, -4 }, { 61363, 10, -4 }, { 47712, 10, -4 }, { -37575, 10, -4 }, { -39062, 10, -4 }, { 35941, 10, -4 }, { -5006, 10, -3 }, { -50821, 10, -4 }, { -61786, 10, -4 }, { -63319, 10, -4 }, { -74114, 10, -4 }, { -7488, 10, -3 }, { 23367, 10, -4 }, { 12881, 10, -4 }, { -2982, 10, -4 }, { 37174, 10, -4 }, { -13915, 10, -4 }, { -9468, 10, -4 }, { 12886, 10, -4 }, { 31625, 10, -4 }, { 60554, 10, -4 }, { 64465, 10, -4 }, { 69826, 10, -4 }, { 40324, 10, -4 }, { 45198, 10, -4 }, { 57067, 10, -4 }, { -36853, 10, -4 }, { 23497, 10, -4 }, { -6941, 10, -4 }, { -61411, 10, -4 }, { -64475, 10, -4 }, { 15188, 10, -4 }, { 24744, 10, -4 }, { -4798, 10, -3 }, { -83106, 10, -4 }, { -84471, 10, -4 } }, y { { -29509, 10, -4 }, { 4749, 10, -4 }, { 11097, 10, -4 }, { 25589, 10, -4 }, { 20103, 10, -4 }, { -5399, 10, -4 }, { 19432, 10, -4 }, { 24551, 10, -4 }, { -13334, 10, -4 }, { 25524, 10, -4 }, { -11776, 10, -4 }, { -15627, 10, -4 }, { 266, 10, -3 }, { -13349, 10, -4 }, { -1376, 10, -3 }, { 26, 10, -3 }, { 5125, 10, -4 }, { -16088, 10, -4 }, { 13119, 10, -4 }, { -3091, 10, -4 }, { 10501, 10, -4 }, { -9642, 10, -4 }, { 7563, 10, -4 }, { 2064, 10, -4 }, { -16082, 10, -4 }, { -22917, 10, -4 }, { -14958, 10, -4 }, { 8163, 10, -4 }, { 20822, 10, -4 }, { -8891, 10, -4 }, { 2837, 10, -4 }, { -142, 10, -2 }, { 8939, 10, -4 }, { -8016, 10, -4 }, { 354, 10, -3 }, { -18699, 10, -4 }, { -10084, 10, -4 }, { -20713, 10, -4 }, { -23419, 10, -4 }, { -26948, 10, -4 }, { -1237, 10, -3 }, { -34598, 10, -4 }, { 14136, 10, -4 }, { -25031, 10, -4 }, { -7536, 10, -4 }, { -17676, 10, -4 }, { -1976, 10, -3 }, { -32975, 10, -4 }, { -23693, 10, -4 }, { -2393, 10, -3 }, { 3187, 10, -3 }, { 22984, 10, -4 }, { -23226, 10, -4 }, { 18075, 10, -4 }, { 2209, 10, -3 }, { 32677, 10, -4 }, { 18545, 10, -4 }, { -12217, 10, -4 }, { 8383, 10, -4 } }, z { { -6248, 10, -4 }, { 22323, 10, -4 }, { 28123, 10, -4 }, { 4018, 10, -4 }, { 15191, 10, -4 }, { -21411, 10, -4 }, { 13293, 10, -4 }, { -22945, 10, -4 }, { 7707, 10, -4 }, { -25934, 10, -4 }, { 6295, 10, -4 }, { -3001, 10, -4 }, { 11502, 10, -4 }, { 342, 10, -3 }, { -1056, 10, -4 }, { 9761, 10, -4 }, { 17464, 10, -4 }, { -7106, 10, -4 }, { 1041, 10, -4 }, { -11649, 10, -4 }, { -9914, 10, -4 }, { -4097, 10, -4 }, { 9593, 10, -4 }, { 3599, 10, -4 }, { 102, 10, -4 }, { 18655, 10, -4 }, { -9815, 10, -4 }, { 5572, 10, -4 }, { -2016, 10, -3 }, { -7821, 10, -4 }, { -14, 10, -4 }, { -13448, 10, -4 }, { 1985, 10, -4 }, { -11368, 10, -4 }, { -3658, 10, -4 }, { 14771, 10, -4 }, { -12436, 10, -4 }, { 11481, 10, -4 }, { -6284, 10, -4 }, { -8062, 10, -4 }, { -16945, 10, -4 }, { 2011, 10, -4 }, { 24863, 10, -4 }, { -6177, 10, -4 }, { -5984, 10, -4 }, { 6906, 10, -4 }, { 2607, 10, -3 }, { 15092, 10, -4 }, { 24334, 10, -4 }, { -15948, 10, -4 }, { -2897, 10, -4 }, { 18621, 10, -4 }, { -19513, 10, -4 }, { 7757, 10, -4 }, { -23418, 10, -4 }, { -33123, 10, -4 }, { 19083, 10, -4 }, { -15777, 10, -4 }, { -207, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043CF2F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software 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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, 4, 2, 5, 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 { "44", "1 -0.68", "10 -0.8", "12 0.28", "13 0.48", "14 0.14", "15 0.33", "16 -0.12", "17 0.49", "18 0.14", "19 -0.06", "2 -0.68", "20 0.49", "21 0.03", "22 -0.14", "23 0.05", "24 0.03", "25 0.27", "26 0.27", "27 -0.15", "28 0.08", "29 0.62", "3 -0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.53", "42 0.4", "43 0.4", "5 -0.53", "50 0.15", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "58 0.15", "59 0.15", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "6 11 12 13 14 16 17 rings", "6 11 13 15 19 20 21 rings", "6 14 16 18 22 23 24 rings", "6 22 24 27 28 30 31 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 684 } } }