PC-Compounds ::= { { id { id cid 57774152 }, 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 }, element { o, 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, 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, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, 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, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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 }, conformers { { x { { -1073, 10, -4 }, { -1684, 10, -3 }, { 25315, 10, -4 }, { 1109, 10, -4 }, { -23789, 10, -4 }, { 24803, 10, -4 }, { -47969, 10, -4 }, { 45533, 10, -4 }, { -52194, 10, -4 }, { -26692, 10, -4 }, { -4825, 10, -3 }, { -13064, 10, -4 }, { 11915, 10, -4 }, { -965, 10, -4 }, { -13755, 10, -4 }, { -26625, 10, -4 }, { 25432, 10, -4 }, { 12109, 10, -4 }, { -5, 10, -3 }, { -24977, 10, -4 }, { 36793, 10, -4 }, { -37599, 10, -4 }, { 23382, 10, -4 }, { -35863, 10, -4 }, { 28314, 10, -4 }, { 35557, 10, -4 }, { 48595, 10, -4 }, { -28288, 10, -4 }, { -37348, 10, -4 }, { 46096, 10, -4 }, { -46226, 10, -4 }, { 58938, 10, -4 }, { 57675, 10, -4 }, { -11337, 10, -4 }, { 1132, 10, -3 }, { -1188, 10, -4 }, { -2894, 10, -3 }, { 21747, 10, -4 }, { 38484, 10, -4 }, { 27379, 10, -4 }, { -9069, 10, -4 }, { -18531, 10, -4 }, { 24437, 10, -4 }, { 4988, 10, -3 }, { -224, 10, -2 }, { -38575, 10, -4 }, { -24281, 10, -4 }, { -47539, 10, -4 }, { -35931, 10, -4 }, { -36735, 10, -4 }, { -16756, 10, -4 }, { 16292, 10, -4 }, { 67983, 10, -4 }, { 65826, 10, -4 }, { -43035, 10, -4 }, { -5514, 10, -3 }, { 53775, 10, -4 } }, y { { 18556, 10, -4 }, { -3064, 10, -4 }, { 2881, 10, -3 }, { -23233, 10, -4 }, { -28067, 10, -4 }, { -26745, 10, -4 }, { 10263, 10, -4 }, { -27177, 10, -4 }, { -26007, 10, -4 }, { 27092, 10, -4 }, { -17082, 10, -4 }, { 7504, 10, -4 }, { 8767, 10, -4 }, { 16046, 10, -4 }, { -5704, 10, -4 }, { 14702, 10, -4 }, { 15622, 10, -4 }, { -6071, 10, -4 }, { -12645, 10, -4 }, { -14355, 10, -4 }, { 7624, 10, -4 }, { 5676, 10, -4 }, { -13198, 10, -4 }, { -9179, 10, -4 }, { 16808, 10, -4 }, { -6402, 10, -4 }, { 13937, 10, -4 }, { 24176, 10, -4 }, { 3597, 10, -3 }, { -13672, 10, -4 }, { -18287, 10, -4 }, { 6553, 10, -4 }, { -7221, 10, -4 }, { 4771, 10, -4 }, { 9149, 10, -4 }, { 25791, 10, -4 }, { 1674, 10, -3 }, { 24128, 10, -4 }, { 20546, 10, -4 }, { 7234, 10, -4 }, { 23693, 10, -4 }, { -11552, 10, -4 }, { 28037, 10, -4 }, { 24674, 10, -4 }, { 15679, 10, -4 }, { 23207, 10, -4 }, { 32797, 10, -4 }, { 32236, 10, -4 }, { 38432, 10, -4 }, { 45506, 10, -4 }, { -29821, 10, -4 }, { -30418, 10, -4 }, { 11559, 10, -4 }, { -12807, 10, -4 }, { -1055, 10, -3 }, { -22811, 10, -4 }, { -30235, 10, -4 } }, z { { 19247, 10, -4 }, { 22698, 10, -4 }, { -1003, 10, -4 }, { 16129, 10, -4 }, { 5037, 10, -4 }, { 3883, 10, -4 }, { -8418, 10, -4 }, { -10925, 10, -4 }, { -342, 10, -4 }, { -5803, 10, -4 }, { -2127, 10, -3 }, { 956, 10, -4 }, { 851, 10, -4 }, { 5295, 10, -4 }, { 893, 10, -3 }, { 1972, 10, -4 }, { 458, 10, -3 }, { 404, 10, -3 }, { 99, 10, -2 }, { 3409, 10, -4 }, { -1871, 10, -4 }, { -3609, 10, -4 }, { 1808, 10, -4 }, { -2611, 10, -4 }, { 19623, 10, -4 }, { -3182, 10, -4 }, { -6177, 10, -4 }, { -20043, 10, -4 }, { -1174, 10, -4 }, { -896, 10, -3 }, { -7752, 10, -4 }, { -119, 10, -2 }, { -1332, 10, -3 }, { -9565, 10, -4 }, { -10178, 10, -4 }, { 286, 10, -4 }, { 12502, 10, -4 }, { 24413, 10, -4 }, { 21364, 10, -4 }, { 24845, 10, -4 }, { 21278, 10, -4 }, { 27144, 10, -4 }, { -10659, 10, -4 }, { -5064, 10, -4 }, { -23633, 10, -4 }, { -23656, 10, -4 }, { -25543, 10, -4 }, { -2426, 10, -4 }, { 9416, 10, -4 }, { -6556, 10, -4 }, { 11493, 10, -4 }, { 6768, 10, -4 }, { -15227, 10, -4 }, { -1785, 10, -3 }, { -27036, 10, -4 }, { -2603, 10, -3 }, { -1508, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0371904800000001" }, { 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 { 1273615, 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 { 91448, 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 { "10190108 129 18187663405517316667", "10670039 82 18113335323492968740", "1100329 8 17903349316946242947", "12670546 177 18411138013189227814", "12788726 201 18260820544872839113", "131258 38 14613148032214868855", "13224815 77 18409166627490075776", "13690498 29 18342174475353461807", "13944108 23 16459938880396685461", "14347332 77 18341609326229149887", "14790565 3 17690567377243180785", "14910302 57 18342166800004336165", "15064986 266 18262255372717816974", "15082195 135 18260830457642138380", "15163728 17 15720215207544382799", "15324884 4 17688586486886002043", "16994733 274 15213561375305745023", "17349148 13 17822286924656050737", "17909252 39 18131353033496264170", "18608769 82 18187657928864587539", "200 152 17988931101626798618", "20691752 17 17385721349070518672", "20775438 99 17409899837251653647", "221357 26 18413107290128086983", "22182313 1 18130206246873239608", "22393880 68 18411134706343893590", "23559900 14 18412260675034075168", "23569914 152 17694195808943758759", "244849 19 17702644653369727489", "350125 39 18336832988000161337", "4280585 95 17478903688589833886", "44062 13 18271243824709343189", "46194498 28 18264209282633275172", "463206 1 17986390211712207286", "469060 322 15430332338688757625", "497634 4 18059585689037135449", "508706 21 18333454257054582306", "5252454 2 17971467408351618389", "5283173 99 18409169879186533084", "6669772 16 17343491495887634048", "70251023 43 17915440908916139855", "9709674 26 18410293652646603809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61634, 10, -2 }, { 1186, 10, -2 }, { 352, 10, -2 }, { 156, 10, -2 }, { 489, 10, -2 }, { 51, 10, -2 }, { 17, 10, -2 }, { -232, 10, -2 }, { -662, 10, -2 }, { -25, 10, -1 }, { -21, 10, -2 }, { -2, 10, -1 }, { 12, 10, -2 }, { 79, 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 { 1366895, 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 { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2, 4 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }