PC-Compounds ::= { { id { id cid 71002206 }, 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 }, element { i, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 18, 23, 42, 25, 49, 27, 50, 29, 51, 29, 11, 13, 18, 14, 21, 24, 30, 31, 12, 32, 33, 14, 15, 14, 17, 16, 34, 21, 22, 19, 35, 20, 20, 23, 25, 26, 24, 27, 29, 36, 37, 38, 39, 28, 40, 28, 41, 43, 44, 45, 46, 47, 48 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 1, top 19, bottom 3, below 29, parity counterclockwise, 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 }, conformers { { x { { -50928, 10, -4 }, { -25995, 10, -4 }, { -57601, 10, -4 }, { -57092, 10, -4 }, { 63327, 10, -4 }, { -39739, 10, -4 }, { -41161, 10, -4 }, { -12586, 10, -4 }, { 8303, 10, -4 }, { 54282, 10, -4 }, { 57, 10, -3 }, { 9911, 10, -4 }, { -11227, 10, -4 }, { 2926, 10, -4 }, { 23602, 10, -4 }, { 29808, 10, -4 }, { -21823, 10, -4 }, { -24729, 10, -4 }, { -35146, 10, -4 }, { -36854, 10, -4 }, { 21734, 10, -4 }, { 43752, 10, -4 }, { -46146, 10, -4 }, { 52537, 10, -4 }, { -49939, 10, -4 }, { 28105, 10, -4 }, { 49811, 10, -4 }, { 41986, 10, -4 }, { -42106, 10, -4 }, { 58073, 10, -4 }, { 64343, 10, -4 }, { 67, 10, -3 }, { 2202, 10, -4 }, { 28985, 10, -4 }, { -20124, 10, -4 }, { 62258, 10, -4 }, { 48026, 10, -4 }, { -56084, 10, -4 }, { -48802, 10, -4 }, { 22223, 10, -4 }, { 46523, 10, -4 }, { -55411, 10, -4 }, { 50293, 10, -4 }, { 5913, 10, -3 }, { 67517, 10, -4 }, { 6114, 10, -3 }, { 74077, 10, -4 }, { 65764, 10, -4 }, { -51769, 10, -4 }, { 65656, 10, -4 }, { -37211, 10, -4 } }, y { { 12374, 10, -4 }, { -34572, 10, -4 }, { 5137, 10, -4 }, { -18919, 10, -4 }, { 17583, 10, -4 }, { 225, 10, -2 }, { 33658, 10, -4 }, { -15832, 10, -4 }, { 13409, 10, -4 }, { -15962, 10, -4 }, { -22307, 10, -4 }, { -1067, 10, -3 }, { -2144, 10, -4 }, { 1166, 10, -4 }, { -10095, 10, -4 }, { 2477, 10, -4 }, { 5767, 10, -4 }, { -22409, 10, -4 }, { -128, 10, -4 }, { -13505, 10, -4 }, { 1404, 10, -3 }, { 3721, 10, -4 }, { 9971, 10, -4 }, { -8256, 10, -4 }, { -20854, 10, -4 }, { 26378, 10, -4 }, { 16225, 10, -4 }, { 27547, 10, -4 }, { 2316, 10, -3 }, { -2975, 10, -3 }, { -971, 10, -3 }, { -27423, 10, -4 }, { -29402, 10, -4 }, { -1938, 10, -3 }, { 16354, 10, -4 }, { -5547, 10, -4 }, { -14378, 10, -4 }, { -17268, 10, -4 }, { -31608, 10, -4 }, { 35415, 10, -4 }, { 37399, 10, -4 }, { 398, 10, -3 }, { -34681, 10, -4 }, { -35605, 10, -4 }, { -30293, 10, -4 }, { 199, 10, -4 }, { -8767, 10, -4 }, { -15636, 10, -4 }, { -22631, 10, -4 }, { 26986, 10, -4 }, { 31226, 10, -4 } }, z { { 24439, 10, -4 }, { -2162, 10, -4 }, { -2509, 10, -4 }, { -10177, 10, -4 }, { -396, 10, -3 }, { -15379, 10, -4 }, { 4251, 10, -4 }, { -1188, 10, -4 }, { 242, 10, -4 }, { 6396, 10, -4 }, { -3037, 10, -4 }, { -2549, 10, -4 }, { 191, 10, -4 }, { -649, 10, -4 }, { -3653, 10, -4 }, { -279, 10, -3 }, { 1943, 10, -4 }, { -87, 10, -3 }, { 2431, 10, -4 }, { 1213, 10, -4 }, { -827, 10, -4 }, { -3833, 10, -4 }, { 4237, 10, -4 }, { -589, 10, -3 }, { 1874, 10, -4 }, { -6, 10, -4 }, { -2968, 10, -4 }, { -1051, 10, -4 }, { -2016, 10, -4 }, { 3309, 10, -4 }, { 14985, 10, -4 }, { -12707, 10, -4 }, { 5128, 10, -4 }, { -5121, 10, -4 }, { 3491, 10, -4 }, { -10238, 10, -4 }, { -13825, 10, -4 }, { 10187, 10, -4 }, { 3531, 10, -4 }, { 1492, 10, -4 }, { -345, 10, -4 }, { -11919, 10, -4 }, { -2624, 10, -4 }, { 12511, 10, -4 }, { -223, 10, -3 }, { 18356, 10, -4 }, { 10032, 10, -4 }, { 24098, 10, -4 }, { -17422, 10, -4 }, { -3094, 10, -4 }, { -19077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043B685E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1068893, 10, -4 } }, { 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{ { 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, 7, 5, 8, 4, 9, 2, 3, 6 } } } } }, 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 { "38", "1 -0.19", "10 -0.81", "11 0.44", "12 -0.14", "13 0.08", "14 0.34", "15 -0.15", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.57", "20 -0.12", "21 0.31", "22 -0.14", "23 0.67", "24 0.41", "25 0.42", "26 -0.15", "27 0.08", "28 -0.15", "29 0.66", "3 -0.68", "30 0.27", "31 0.27", "34 0.15", "35 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.4", "49 0.4", "5 -0.53", "50 0.45", "51 0.5", "6 -0.65", "7 -0.57", "8 -0.47", "9 -0.62" } }, { 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 { 52, 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 { "16", "1 1 hydrophobe", "1 10 cation", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 6 7 29 anion", "5 8 11 12 13 14 rings", "6 16 21 22 26 27 28 rings", "6 8 13 17 18 19 20 rings", "6 9 12 14 15 16 21 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }