PC-Compounds ::= { { id { id cid 69116540 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 13, 5, 11, 12, 17, 22, 24, 6, 7, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 14, 15, 13, 16, 18, 38, 19, 39, 17, 20, 23, 21, 40, 21, 41, 22, 42, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 12992, 10, -4 }, { -7765, 10, -4 }, { 16683, 10, -4 }, { -34849, 10, -4 }, { 30565, 10, -4 }, { 39108, 10, -4 }, { 32266, 10, -4 }, { 53779, 10, -4 }, { 46948, 10, -4 }, { 55448, 10, -4 }, { 10266, 10, -4 }, { 9437, 10, -4 }, { -5022, 10, -4 }, { 5432, 10, -4 }, { 8974, 10, -4 }, { -15162, 10, -4 }, { -28711, 10, -4 }, { -695, 10, -4 }, { 2847, 10, -4 }, { -12931, 10, -4 }, { -1987, 10, -4 }, { -25151, 10, -4 }, { -37065, 10, -4 }, { -48611, 10, -4 }, { -50355, 10, -4 }, { -5644, 10, -3 }, { 3411, 10, -3 }, { 38282, 10, -4 }, { 35643, 10, -4 }, { 28174, 10, -4 }, { 26626, 10, -4 }, { 57984, 10, -4 }, { 59472, 10, -4 }, { 4786, 10, -3 }, { 50748, 10, -4 }, { 52582, 10, -4 }, { 65994, 10, -4 }, { 6812, 10, -4 }, { 12635, 10, -4 }, { -435, 10, -3 }, { 183, 10, -3 }, { -3471, 10, -4 }, { -6736, 10, -4 }, { -27743, 10, -4 }, { -32826, 10, -4 }, { -52514, 10, -4 }, { -56895, 10, -4 }, { -67171, 10, -4 } }, y { { 20028, 10, -4 }, { 85, 10, -3 }, { -1271, 10, -4 }, { 10905, 10, -4 }, { 247, 10, -4 }, { 2863, 10, -4 }, { 11378, 10, -4 }, { 5036, 10, -4 }, { 13522, 10, -4 }, { 16108, 10, -4 }, { -14083, 10, -4 }, { 8912, 10, -4 }, { 6021, 10, -4 }, { -21921, 10, -4 }, { -18481, 10, -4 }, { 9024, 10, -4 }, { 6798, 10, -4 }, { -34159, 10, -4 }, { -30717, 10, -4 }, { 14617, 10, -4 }, { -38557, 10, -4 }, { 15666, 10, -4 }, { 1489, 10, -4 }, { 10044, 10, -4 }, { 644, 10, -4 }, { 5035, 10, -4 }, { -9131, 10, -4 }, { -5589, 10, -4 }, { 11687, 10, -4 }, { 20855, 10, -4 }, { 8955, 10, -4 }, { -4303, 10, -4 }, { 7541, 10, -4 }, { 21969, 10, -4 }, { 4671, 10, -4 }, { 2572, 10, -3 }, { 16924, 10, -4 }, { -18955, 10, -4 }, { -12456, 10, -4 }, { -4032, 10, -3 }, { -34137, 10, -4 }, { 176, 10, -2 }, { -48096, 10, -4 }, { 19401, 10, -4 }, { -1868, 10, -4 }, { 13488, 10, -4 }, { -3365, 10, -4 }, { 4171, 10, -4 } }, z { { 12727, 10, -4 }, { 22243, 10, -4 }, { 2304, 10, -4 }, { -9442, 10, -4 }, { -1328, 10, -4 }, { 111, 10, -2 }, { -11701, 10, -4 }, { 7488, 10, -4 }, { -15287, 10, -4 }, { -288, 10, -3 }, { -521, 10, -4 }, { 8983, 10, -4 }, { 11512, 10, -4 }, { 9956, 10, -4 }, { -13694, 10, -4 }, { 1135, 10, -4 }, { 2353, 10, -4 }, { 7258, 10, -4 }, { -16392, 10, -4 }, { -11683, 10, -4 }, { -5916, 10, -4 }, { -17972, 10, -4 }, { 12606, 10, -4 }, { -11563, 10, -4 }, { 10583, 10, -4 }, { -1869, 10, -4 }, { -5828, 10, -4 }, { 18046, 10, -4 }, { 16589, 10, -4 }, { -8003, 10, -4 }, { -20789, 10, -4 }, { 3558, 10, -4 }, { 16511, 10, -4 }, { -22209, 10, -4 }, { -20536, 10, -4 }, { 1561, 10, -4 }, { -5739, 10, -4 }, { 20314, 10, -4 }, { -21962, 10, -4 }, { 15422, 10, -4 }, { -26649, 10, -4 }, { -15992, 10, -4 }, { -8015, 10, -4 }, { -27792, 10, -4 }, { 21999, 10, -4 }, { -21064, 10, -4 }, { 18251, 10, -4 }, { -3059, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041EA27C00000001" }, { 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 { 712637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35624, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 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18117847826872692276", "23402539 116 17168141264961135433", "23557571 272 17314524638467187877", "23559900 14 17679854912904822379", "3383291 50 18128818548122040718", "345986 75 11311511116867420188", "3729539 64 18269286677301862550", "4340502 62 18342746208514970259", "5951187 136 16452589856830025293", "59755656 520 18272369789262501198", "6669772 16 18200857570461761986", "70251023 43 17698174949824554303", "81228 2 17689131827267832875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51337, 10, -2 }, { 1047, 10, -2 }, { 318, 10, -2 }, { 174, 10, -2 }, { 4, 10, -2 }, { 457, 10, -2 }, { 8, 10, -2 }, { -766, 10, -2 }, { 49, 10, -2 }, { 69, 10, -2 }, { 98, 10, -2 }, { -21, 10, -2 }, { -8, 10, -2 }, { 37, 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 { 1119861, 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 { 2746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 85, 89, 38, 110, 107, 20, 54, 93, 52, 81, 39, 105, 100, 55, 15, 108, 75, 47, 80, 113, 41, 40, 49, 28, 10, 73, 84, 9, 23, 102, 6, 70, 95, 78, 58, 30, 61, 4, 104, 99, 31, 72, 68, 60, 43, 45, 106, 19, 33, 35, 67, 103, 36, 83, 76, 37, 11, 18, 29, 48, 51, 79, 91, 98, 112, 42, 111, 64, 77, 57, 86, 24, 82, 46, 59, 71, 3, 87, 92, 94, 96, 56, 25, 66, 53, 114, 44, 97, 63, 27, 50, 7, 32, 90, 21, 88, 8, 65, 17, 2, 101, 26, 74, 22, 13, 62, 12, 14, 16, 109, 5, 115, 69, 34, 116 } } } } }, 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 { "32", "1 -0.57", "11 0.12", "12 0.63", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.09", "17 -0.2", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.3", "23 -0.11", "24 -0.18", "25 -0.15", "26 -0.15", "3 -0.48", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.3" } }, { 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 { 62, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "5 4 16 17 20 22 rings", "6 11 14 15 18 19 21 rings", "6 4 17 23 24 25 26 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }