PC-Compounds ::= { { id { id cid 60411857 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 15, 23, 26, 24, 27, 7, 15, 43, 17, 19, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 16, 17, 44, 45, 18, 46, 20, 21, 22, 23, 47, 25, 48, 24, 25, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -1637, 10, -3 }, { 19729, 10, -4 }, { -39474, 10, -4 }, { -56073, 10, -4 }, { 30597, 10, -4 }, { -4755, 10, -4 }, { 37818, 10, -4 }, { 28879, 10, -4 }, { 51403, 10, -4 }, { 27955, 10, -4 }, { 61207, 10, -4 }, { 36292, 10, -4 }, { 5751, 10, -3 }, { 515, 10, -2 }, { 22087, 10, -4 }, { 15839, 10, -4 }, { 3115, 10, -4 }, { -1543, 10, -4 }, { -15289, 10, -4 }, { -25801, 10, -4 }, { -27628, 10, -4 }, { -34132, 10, -4 }, { -37785, 10, -4 }, { -46117, 10, -4 }, { -44291, 10, -4 }, { -30536, 10, -4 }, { -64138, 10, -4 }, { 39654, 10, -4 }, { 31984, 10, -4 }, { 18701, 10, -4 }, { 50144, 10, -4 }, { 56276, 10, -4 }, { 30202, 10, -4 }, { 17477, 10, -4 }, { 63271, 10, -4 }, { 70737, 10, -4 }, { 33464, 10, -4 }, { 33447, 10, -4 }, { 66808, 10, -4 }, { 51097, 10, -4 }, { 55705, 10, -4 }, { 54608, 10, -4 }, { 31329, 10, -4 }, { 13655, 10, -4 }, { 2311, 10, -3 }, { 2883, 10, -4 }, { -20933, 10, -4 }, { -33072, 10, -4 }, { -5034, 10, -3 }, { -33314, 10, -4 }, { -20175, 10, -4 }, { -31666, 10, -4 }, { -71536, 10, -4 }, { -69718, 10, -4 }, { -58257, 10, -4 } }, y { { -28145, 10, -4 }, { -15495, 10, -4 }, { 15163, 10, -4 }, { 21086, 10, -4 }, { -12556, 10, -4 }, { -17795, 10, -4 }, { -511, 10, -4 }, { 11743, 10, -4 }, { -579, 10, -4 }, { 16501, 10, -4 }, { 10367, 10, -4 }, { 28938, 10, -4 }, { 24861, 10, -4 }, { 27236, 10, -4 }, { -19046, 10, -4 }, { -31277, 10, -4 }, { -28252, 10, -4 }, { -35045, 10, -4 }, { -16814, 10, -4 }, { -703, 10, -3 }, { -552, 10, -4 }, { -4057, 10, -4 }, { 8903, 10, -4 }, { 11874, 10, -4 }, { 5394, 10, -4 }, { 11551, 10, -4 }, { 23537, 10, -4 }, { -1108, 10, -4 }, { 19967, 10, -4 }, { 9302, 10, -4 }, { -664, 10, -4 }, { -10184, 10, -4 }, { 8451, 10, -4 }, { 19212, 10, -4 }, { 9536, 10, -4 }, { 8217, 10, -4 }, { 37064, 10, -4 }, { 32334, 10, -4 }, { 30674, 10, -4 }, { 28993, 10, -4 }, { 36641, 10, -4 }, { 19533, 10, -4 }, { -15839, 10, -4 }, { -38496, 10, -4 }, { -36044, 10, -4 }, { -43454, 10, -4 }, { -3225, 10, -4 }, { -8534, 10, -4 }, { 7244, 10, -4 }, { 175, 10, -2 }, { 14146, 10, -4 }, { 103, 10, -3 }, { 31107, 10, -4 }, { 14601, 10, -4 }, { 27742, 10, -4 } }, z { { -18774, 10, -4 }, { 22868, 10, -4 }, { 21186, 10, -4 }, { -309, 10, -4 }, { 2575, 10, -4 }, { 1871, 10, -4 }, { 6239, 10, -4 }, { 3877, 10, -4 }, { -825, 10, -4 }, { -10656, 10, -4 }, { 3308, 10, -4 }, { -13816, 10, -4 }, { 16, 10, -3 }, { -13692, 10, -4 }, { 11348, 10, -4 }, { 4915, 10, -4 }, { -2548, 10, -4 }, { -13609, 10, -4 }, { -593, 10, -3 }, { -4444, 10, -4 }, { 7773, 10, -4 }, { -15229, 10, -4 }, { 9205, 10, -4 }, { -158, 10, -3 }, { -13796, 10, -4 }, { 31699, 10, -4 }, { -11815, 10, -4 }, { 17048, 10, -4 }, { 10399, 10, -4 }, { 723, 10, -3 }, { -1171, 10, -3 }, { 141, 10, -3 }, { -17734, 10, -4 }, { -12539, 10, -4 }, { 14051, 10, -4 }, { -1711, 10, -4 }, { -7005, 10, -4 }, { -23862, 10, -4 }, { 85, 10, -3 }, { 8006, 10, -4 }, { -17503, 10, -4 }, { -20832, 10, -4 }, { -7014, 10, -4 }, { 12875, 10, -4 }, { -1772, 10, -4 }, { -18759, 10, -4 }, { 15882, 10, -4 }, { -25064, 10, -4 }, { -22607, 10, -4 }, { 40464, 10, -4 }, { 29268, 10, -4 }, { 3453, 10, -3 }, { -9009, 10, -4 }, { -14814, 10, -4 }, { -20044, 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 "0399CFD100000008" }, { 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 { 792719, 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 { 35527, 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 { "10670039 82 17489023743285781955", "10937287 8 18338233877140219142", "12633257 1 15068624923971498646", "14251757 17 13901909968758708237", "14251764 75 18408888468260240389", "14289585 56 18048054977758838452", "14705955 166 16371278905929241437", "14840074 17 18334579031390324005", "14950920 106 14346066573192183788", "15064981 113 17560810957054945636", "15163728 17 17989219143577252982", "15342168 16 18341041914094969023", "21033650 10 16414937282762719978", "21315759 148 12541232491700957664", "22122407 14 18042688308395149073", "245318 6 18335148591446016341", "3459 110 17313958548333712554", "3459 83 18272098154499068150", "397830 11 18188505562857982681", "437795 70 14979685360124424777", "474 4 18198337365062266067", "5048184 11 18336545040080188492", "57724786 102 18263638481147125671", "6034566 193 18411425033406534829", "7288768 16 17604429738126233058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53193, 10, -2 }, { 1436, 10, -2 }, { 42, 10, -1 }, { 206, 10, -2 }, { 309, 10, -2 }, { 202, 10, -2 }, { -121, 10, -2 }, { -1632, 10, -2 }, { 199, 10, -2 }, { 9, 10, -1 }, { 142, 10, -2 }, { -179, 10, -2 }, { -39, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 109708, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3064, 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 { 8, 63, 126, 56, 184, 84, 122, 79, 47, 39, 61, 57, 180, 19, 90, 44, 115, 138, 157, 92, 176, 81, 34, 75, 33, 22, 174, 25, 82, 177, 173, 140, 175, 26, 16, 80, 141, 86, 131, 64, 182, 52, 120, 185, 156, 32, 178, 48, 49, 46, 165, 21, 4, 24, 37, 9, 88, 181, 95, 161, 83, 100, 71, 17, 28, 179, 7, 128, 166, 60, 162, 31, 58, 105, 102, 168, 15, 125, 20, 145, 155, 30, 55, 142, 11, 2, 129, 130, 51, 152, 124, 118, 150, 107, 186, 85, 103, 112, 154, 106, 136, 134, 72, 98, 53, 94, 99, 40, 65, 70, 93, 14, 35, 143, 12, 116, 111, 170, 113, 97, 148, 114, 77, 159, 68, 104, 43, 147, 153, 45, 101, 109, 41, 163, 133, 73, 27, 66, 132, 127, 117, 74, 38, 78, 23, 36, 50, 89, 121, 13, 149, 59, 5, 172, 87, 54, 160, 164, 76, 135, 6, 42, 151, 10, 169, 67, 144, 110, 158, 96, 18, 137, 119, 139, 167, 1, 183, 91, 171, 29, 123, 69, 3, 146, 108, 62 } } } } }, 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 { "25", "1 -0.08", "15 0.57", "16 0.24", "17 0.05", "18 -0.11", "19 0.33", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.57", "7 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 17 18 19 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 2 } } }