PC-Compounds ::= { { id { id cid 56846655 }, 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 }, element { f, f, f, f, f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 28, 30, 30, 31 }, aid2 { 27, 27, 27, 28, 29, 29, 29, 18, 17, 22, 11, 22, 43, 24, 44, 13, 14, 20, 21, 17, 32, 33, 18, 34, 35, 16, 19, 23, 36, 17, 18, 22, 24, 37, 38, 39, 40, 41, 42, 25, 26, 27, 28, 29, 30, 45, 31, 31, 46, 47 }, order { single, single, single, single, single, single, single, double, single, double, 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, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 19, bottom 23, below 36, parity any, 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 }, conformers { { x { { -37235, 10, -4 }, { -29807, 10, -4 }, { -32044, 10, -4 }, { -2846, 10, -3 }, { -12098, 10, -4 }, { -15091, 10, -4 }, { -31605, 10, -4 }, { 14347, 10, -4 }, { 20141, 10, -4 }, { 1209, 10, -4 }, { -11815, 10, -4 }, { 44229, 10, -4 }, { 39298, 10, -4 }, { 36742, 10, -4 }, { 756, 10, -4 }, { 15943, 10, -4 }, { 24253, 10, -4 }, { 21709, 10, -4 }, { -3099, 10, -4 }, { 42046, 10, -4 }, { 59317, 10, -4 }, { 7456, 10, -4 }, { -5373, 10, -4 }, { -14467, 10, -4 }, { -14343, 10, -4 }, { -1885, 10, -4 }, { -28371, 10, -4 }, { -19825, 10, -4 }, { -18222, 10, -4 }, { -7368, 10, -4 }, { -16339, 10, -4 }, { 42943, 10, -4 }, { 43663, 10, -4 }, { 39134, 10, -4 }, { 39703, 10, -4 }, { -1268, 10, -4 }, { 47439, 10, -4 }, { 31495, 10, -4 }, { 4572, 10, -3 }, { 61479, 10, -4 }, { 64969, 10, -4 }, { 63152, 10, -4 }, { 5536, 10, -4 }, { -1904, 10, -3 }, { 508, 10, -3 }, { -4653, 10, -4 }, { -2061, 10, -3 } }, y { { 29634, 10, -4 }, { 1533, 10, -3 }, { 9379, 10, -4 }, { -35139, 10, -4 }, { -884, 10, -3 }, { -30234, 10, -4 }, { -16556, 10, -4 }, { -20183, 10, -4 }, { 24148, 10, -4 }, { 38636, 10, -4 }, { 36996, 10, -4 }, { -4412, 10, -4 }, { 10143, 10, -4 }, { -12836, 10, -4 }, { 2737, 10, -4 }, { 1546, 10, -4 }, { 11609, 10, -4 }, { -11255, 10, -4 }, { 16767, 10, -4 }, { -10075, 10, -4 }, { -4846, 10, -4 }, { 26725, 10, -4 }, { -6991, 10, -4 }, { 2402, 10, -3 }, { -1684, 10, -3 }, { -5947, 10, -4 }, { 1959, 10, -3 }, { -25644, 10, -4 }, { -18112, 10, -4 }, { -14751, 10, -4 }, { -24598, 10, -4 }, { 14791, 10, -4 }, { 1591, 10, -3 }, { -23455, 10, -4 }, { -10016, 10, -4 }, { 2612, 10, -4 }, { -4127, 10, -4 }, { -10173, 10, -4 }, { -20377, 10, -4 }, { -964, 10, -4 }, { 1187, 10, -4 }, { -15101, 10, -4 }, { 47557, 10, -4 }, { 43397, 10, -4 }, { 1636, 10, -4 }, { -13939, 10, -4 }, { -31452, 10, -4 } }, z { { -116, 10, -3 }, { -15838, 10, -4 }, { 5013, 10, -4 }, { 7391, 10, -4 }, { -20343, 10, -4 }, { -17873, 10, -4 }, { -14622, 10, -4 }, { -14002, 10, -4 }, { 3266, 10, -4 }, { 6194, 10, -4 }, { 3636, 10, -4 }, { -213, 10, -4 }, { -1158, 10, -4 }, { -106, 10, -2 }, { -3931, 10, -4 }, { -4503, 10, -4 }, { -917, 10, -4 }, { -9792, 10, -4 }, { -917, 10, -4 }, { 13971, 10, -4 }, { -3245, 10, -4 }, { 3092, 10, -4 }, { 6072, 10, -4 }, { -337, 10, -4 }, { 1934, 10, -4 }, { 19538, 10, -4 }, { -3074, 10, -4 }, { 11261, 10, -4 }, { -12433, 10, -4 }, { 28864, 10, -4 }, { 24727, 10, -4 }, { -10421, 10, -4 }, { 7112, 10, -4 }, { -9252, 10, -4 }, { -20783, 10, -4 }, { -14465, 10, -4 }, { 21431, 10, -4 }, { 16873, 10, -4 }, { 1468, 10, -3 }, { -13263, 10, -4 }, { 3947, 10, -4 }, { -2766, 10, -4 }, { 8181, 10, -4 }, { 6621, 10, -4 }, { 23012, 10, -4 }, { 39349, 10, -4 }, { 31987, 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 "0363693F00000002" }, { 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 { 994799, 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 { 47501, 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 { "10119406 146 17978524035925437462", "10906281 52 18198077897524412340", "1100329 8 18409448063791546817", "11578080 2 17202188810667235721", "12035758 1 18266762241137300825", "12156800 1 17624929994765720915", "12293681 4 18335986454093361403", "12422481 6 18127440967119892291", "12553582 1 18125170578624133974", "12788726 201 18337383860120132178", "13140716 1 18341055202565676464", "13583140 156 16878811317411262896", "14790565 3 17983301425857514952", "14844126 61 18411971452273920858", "16945 1 18270396066742560764", "17492 54 18267008471628431837", "20567600 347 17831309302346529129", "20600515 1 16157631976727928311", "23419403 2 17610053838601705103", "23558518 356 18188211025598912097", "23559900 14 17169538822071676574", "2748010 2 18270400636883422540", "3380486 145 18130241397186179170", "3383291 50 17832993741466148474", "35225 105 17605581897209915611", "404807 14 15471705526291434574", "4340502 62 17387987373900635089", "469060 322 18130786827773393054", "57527295 17 17971729306540372166", "59755656 520 17676769768949879290", "70251023 43 18052247694061936975", "9709674 26 18270968912954506564", "9981440 41 18198055881595659290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56624, 10, -2 }, { 705, 10, -2 }, { 426, 10, -2 }, { 188, 10, -2 }, { 909, 10, -2 }, { 207, 10, -2 }, { 55, 10, -2 }, { -105, 10, -2 }, { -91, 10, -2 }, { -409, 10, -2 }, { 72, 10, -2 }, { -101, 10, -2 }, { -173, 10, -2 }, { 63, 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 { 1264229, 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 { 3034, 10, -1 } } } } }, data { { 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 { 2, 1 } } } } }, 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 { "33", "1 -0.34", "10 -0.45", "11 -0.5", "13 0.14", "14 0.06", "15 0.42", "16 -0.12", "17 0.03", "18 0.49", "19 -0.12", "2 -0.34", "22 0.49", "23 -0.14", "24 -0.04", "25 -0.14", "26 -0.15", "27 1.16", "28 0.19", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "4 -0.19", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.57", "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 { 42, 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 { "9", "1 10 donor", "1 11 donor", "1 8 acceptor", "3 12 20 21 hydrophobe", "3 9 10 22 cation", "5 10 11 19 22 24 rings", "6 12 13 14 16 17 18 rings", "6 23 25 26 28 30 31 rings", "6 9 15 16 17 19 22 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }