PC-Compounds ::= { { id { id cid 60190000 }, 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 }, element { f, f, o, o, o, 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, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 31, 36, 23, 60, 24, 29, 33, 11, 16, 17, 12, 13, 24, 18, 22, 26, 24, 30, 59, 11, 12, 13, 14, 37, 38, 39, 40, 41, 42, 18, 21, 17, 19, 20, 43, 18, 23, 44, 45, 46, 20, 47, 48, 49, 50, 22, 25, 27, 51, 52, 28, 53, 54, 55, 56, 29, 57, 29, 58, 31, 32, 34, 35, 61, 62, 63, 64, 36, 65, 36, 66 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 23, bottom 18, below 44, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -50275, 10, -4 }, { -88725, 10, -4 }, { 53251, 10, -4 }, { -27123, 10, -4 }, { 12972, 10, -4 }, { 30376, 10, -4 }, { -11827, 10, -4 }, { 3476, 10, -3 }, { -3402, 10, -3 }, { 7917, 10, -4 }, { 16247, 10, -4 }, { 595, 10, -4 }, { -5945, 10, -4 }, { 16243, 10, -4 }, { 45295, 10, -4 }, { 37898, 10, -4 }, { 31646, 10, -4 }, { 29799, 10, -4 }, { 4847, 10, -3 }, { 54536, 10, -4 }, { 12627, 10, -4 }, { 24515, 10, -4 }, { 42155, 10, -4 }, { -247, 10, -2 }, { 68, 10, -3 }, { 48682, 10, -4 }, { 2495, 10, -3 }, { 993, 10, -4 }, { 12953, 10, -4 }, { -47983, 10, -4 }, { -55841, 10, -4 }, { -53889, 10, -4 }, { 25532, 10, -4 }, { -69604, 10, -4 }, { -67651, 10, -4 }, { -75509, 10, -4 }, { 11438, 10, -4 }, { 16108, 10, -4 }, { 1056, 10, -4 }, { 2559, 10, -4 }, { -8197, 10, -4 }, { -8761, 10, -4 }, { 49509, 10, -4 }, { 47065, 10, -4 }, { 28912, 10, -4 }, { 24692, 10, -4 }, { 40828, 10, -4 }, { 54957, 10, -4 }, { 65081, 10, -4 }, { 51015, 10, -4 }, { 45328, 10, -4 }, { 34233, 10, -4 }, { -8782, 10, -4 }, { 51275, 10, -4 }, { 55161, 10, -4 }, { 49955, 10, -4 }, { 34516, 10, -4 }, { -8263, 10, -4 }, { -30532, 10, -4 }, { 55941, 10, -4 }, { -48512, 10, -4 }, { 23698, 10, -4 }, { 29696, 10, -4 }, { 32559, 10, -4 }, { -75723, 10, -4 }, { -72266, 10, -4 } }, y { { -1138, 10, -4 }, { -1104, 10, -4 }, { -19633, 10, -4 }, { -1324, 10, -3 }, { 55768, 10, -4 }, { -23707, 10, -4 }, { -12084, 10, -4 }, { 13502, 10, -4 }, { -7868, 10, -4 }, { -11707, 10, -4 }, { -2321, 10, -3 }, { -15196, 10, -4 }, { -10304, 10, -4 }, { 1451, 10, -4 }, { -33136, 10, -4 }, { -11233, 10, -4 }, { -27782, 10, -4 }, { 867, 10, -4 }, { -38072, 10, -4 }, { -25279, 10, -4 }, { 14777, 10, -4 }, { 22187, 10, -4 }, { -11038, 10, -4 }, { -11206, 10, -4 }, { 21506, 10, -4 }, { 17456, 10, -4 }, { 35948, 10, -4 }, { 35264, 10, -4 }, { 42361, 10, -4 }, { -6136, 10, -4 }, { -2769, 10, -4 }, { -7807, 10, -4 }, { 62473, 10, -4 }, { -1069, 10, -4 }, { -6105, 10, -4 }, { -2735, 10, -4 }, { -329, 10, -2 }, { -22188, 10, -4 }, { -25652, 10, -4 }, { -8689, 10, -4 }, { -652, 10, -4 }, { -18322, 10, -4 }, { -38876, 10, -4 }, { -11163, 10, -4 }, { -19728, 10, -4 }, { -36047, 10, -4 }, { -3738, 10, -3 }, { -46697, 10, -4 }, { -2531, 10, -3 }, { -16011, 10, -4 }, { -1032, 10, -4 }, { -14188, 10, -4 }, { 16221, 10, -4 }, { 21828, 10, -4 }, { 8899, 10, -4 }, { 24792, 10, -4 }, { 40981, 10, -4 }, { 40397, 10, -4 }, { -6494, 10, -4 }, { -19348, 10, -4 }, { -10409, 10, -4 }, { 7303, 10, -3 }, { 62069, 10, -4 }, { 58785, 10, -4 }, { 1554, 10, -4 }, { -74, 10, -2 } }, z { { -24313, 10, -4 }, { 3251, 10, -4 }, { -25054, 10, -4 }, { 19, 10, -1 }, { 7374, 10, -4 }, { -5988, 10, -4 }, { 2173, 10, -4 }, { -4002, 10, -4 }, { -2701, 10, -4 }, { -4223, 10, -4 }, { -10444, 10, -4 }, { 898, 10, -3 }, { -10957, 10, -4 }, { -345, 10, -3 }, { 10876, 10, -4 }, { -8893, 10, -4 }, { 7995, 10, -4 }, { -5561, 10, -4 }, { 24686, 10, -4 }, { 19713, 10, -4 }, { -326, 10, -4 }, { -806, 10, -4 }, { -23621, 10, -4 }, { 7106, 10, -4 }, { 2958, 10, -4 }, { -4329, 10, -4 }, { 1736, 10, -4 }, { 5522, 10, -4 }, { 4904, 10, -4 }, { -1204, 10, -4 }, { -12227, 10, -4 }, { 11323, 10, -4 }, { 6585, 10, -4 }, { -1072, 10, -3 }, { 12828, 10, -4 }, { 1807, 10, -4 }, { -8557, 10, -4 }, { -21368, 10, -4 }, { 12168, 10, -4 }, { 17551, 10, -4 }, { -15569, 10, -4 }, { -17862, 10, -4 }, { 2701, 10, -4 }, { -2895, 10, -4 }, { 14923, 10, -4 }, { 9955, 10, -4 }, { 3233, 10, -3 }, { 25602, 10, -4 }, { 17235, 10, -4 }, { 24073, 10, -4 }, { -26756, 10, -4 }, { -30481, 10, -4 }, { 3533, 10, -4 }, { 5352, 10, -4 }, { -6224, 10, -4 }, { -12335, 10, -4 }, { 114, 10, -3 }, { 8015, 10, -4 }, { -12146, 10, -4 }, { -34394, 10, -4 }, { 20327, 10, -4 }, { 8844, 10, -4 }, { -3538, 10, -4 }, { 14136, 10, -4 }, { -193, 10, -2 }, { 22575, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software 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"6697151 62 18411411817691892811", "70251023 43 18129114329370297598", "9896288 288 17617642269032033194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68878, 10, -2 }, { 1664, 10, -2 }, { 614, 10, -2 }, { 182, 10, -2 }, { 4101, 10, -2 }, { 1165, 10, -2 }, { 34, 10, -2 }, { -1031, 10, -2 }, { -14, 10, -2 }, { -122, 10, -1 }, { -334, 10, -2 }, { -144, 10, -2 }, { -167, 10, -2 }, { -69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1508417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 25, 39, 46, 23, 33, 24, 45, 13, 37, 36, 27, 20, 34, 18, 41, 26, 40, 14, 47, 30, 32, 28, 48, 43, 44, 8, 49, 19, 21, 4, 38, 16, 17, 42, 50, 29, 31, 5, 9, 11, 22, 15, 6, 35, 3, 7, 2, 10 } } } } }, 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 { "48", "1 -0.19", "10 0.16", "11 0.27", "12 0.22", "13 0.22", "14 -0.16", "15 -0.19", "16 0.45", "17 0.37", "18 -0.33", "19 -0.2", "2 -0.19", "20 -0.2", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.12", "31 0.19", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.57", "43 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.36", "50 0.1", "53 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.81", "60 0.4", "61 0.15", "65 0.15", "66 0.15", "7 -0.51", "8 0.05", "9 -0.55" } }, { 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 { 88, 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 { "12", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 9 donor", "4 7 10 12 13 rings", "5 8 14 18 21 22 rings", "6 21 22 25 27 28 29 rings", "6 30 31 32 34 35 36 rings", "6 6 10 11 14 16 18 rings" } } }, count { heavy-atom 36, 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 2 } } }