PC-Compounds ::= { { id { id cid 56846676 }, 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 }, element { 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, 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, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 24, 26, 26, 27, 27, 28 }, aid2 { 23, 24, 25, 25, 25, 16, 15, 20, 9, 20, 40, 22, 41, 11, 12, 18, 19, 15, 29, 30, 16, 31, 32, 14, 15, 16, 17, 21, 33, 20, 22, 34, 35, 36, 37, 38, 39, 23, 24, 25, 26, 27, 28, 42, 28, 43, 44 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 13, top 17, bottom 21, below 33, 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 }, conformers { { x { { -14176, 10, -4 }, { 2253, 10, -4 }, { -45822, 10, -4 }, { -34333, 10, -4 }, { -35814, 10, -4 }, { 17409, 10, -4 }, { 10776, 10, -4 }, { -11373, 10, -4 }, { -23406, 10, -4 }, { 41574, 10, -4 }, { 33078, 10, -4 }, { 36968, 10, -4 }, { 12914, 10, -4 }, { -2072, 10, -4 }, { 18171, 10, -4 }, { 22019, 10, -4 }, { -9558, 10, -4 }, { 5637, 10, -3 }, { 40347, 10, -4 }, { -2125, 10, -4 }, { -5876, 10, -4 }, { -22432, 10, -4 }, { -11801, 10, -4 }, { -344, 10, -3 }, { -34584, 10, -4 }, { -15289, 10, -4 }, { -6929, 10, -4 }, { -1285, 10, -3 }, { 35774, 10, -4 }, { 35449, 10, -4 }, { 41977, 10, -4 }, { 39517, 10, -4 }, { -4713, 10, -4 }, { 57866, 10, -4 }, { 59958, 10, -4 }, { 62712, 10, -4 }, { 43689, 10, -4 }, { 30073, 10, -4 }, { 46542, 10, -4 }, { -9595, 10, -4 }, { -32163, 10, -4 }, { -19901, 10, -4 }, { -5029, 10, -4 }, { -15564, 10, -4 } }, y { { -22606, 10, -4 }, { -3319, 10, -4 }, { 15615, 10, -4 }, { 6598, 10, -4 }, { -3507, 10, -4 }, { -16571, 10, -4 }, { 23783, 10, -4 }, { 32321, 10, -4 }, { 28014, 10, -4 }, { 3248, 10, -4 }, { 1604, 10, -3 }, { -4675, 10, -4 }, { 2707, 10, -4 }, { -29, 10, -4 }, { 13662, 10, -4 }, { -7046, 10, -4 }, { 11792, 10, -4 }, { 7138, 10, -4 }, { -5325, 10, -4 }, { 23125, 10, -4 }, { -12663, 10, -4 }, { 15763, 10, -4 }, { -23351, 10, -4 }, { -13535, 10, -4 }, { 862, 10, -3 }, { -34914, 10, -4 }, { -25097, 10, -4 }, { -35787, 10, -4 }, { 23092, 10, -4 }, { 21059, 10, -4 }, { -1443, 10, -3 }, { 641, 10, -4 }, { -1172, 10, -4 }, { 13235, 10, -4 }, { 1293, 10, -3 }, { -175, 10, -3 }, { 274, 10, -4 }, { -858, 10, -3 }, { -14338, 10, -4 }, { 41504, 10, -4 }, { 31754, 10, -4 }, { -43233, 10, -4 }, { -25774, 10, -4 }, { -4479, 10, -3 } }, z { { -18893, 10, -4 }, { 21256, 10, -4 }, { -2681, 10, -4 }, { -18864, 10, -4 }, { 394, 10, -4 }, { -19209, 10, -4 }, { 5781, 10, -4 }, { 945, 10, -3 }, { 5515, 10, -4 }, { -366, 10, -4 }, { 746, 10, -4 }, { -12651, 10, -4 }, { -6053, 10, -4 }, { -6627, 10, -4 }, { -93, 10, -4 }, { -12912, 10, -4 }, { -1624, 10, -4 }, { -2088, 10, -4 }, { 12402, 10, -4 }, { 4932, 10, -4 }, { 1, 10, -1 }, { -823, 10, -4 }, { -5725, 10, -4 }, { 14708, 10, -4 }, { -5486, 10, -4 }, { 1256, 10, -4 }, { 21689, 10, -4 }, { 14962, 10, -4 }, { -7236, 10, -4 }, { 10227, 10, -4 }, { -12921, 10, -4 }, { -21905, 10, -4 }, { -17228, 10, -4 }, { -1107, 10, -3 }, { 6495, 10, -4 }, { -3022, 10, -4 }, { 21211, 10, -4 }, { 14301, 10, -4 }, { 11675, 10, -4 }, { 13297, 10, -4 }, { 8895, 10, -4 }, { -3983, 10, -4 }, { 3236, 10, -3 }, { 20398, 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 "0363695400000002" }, { 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 { 786629, 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 18267598901473832782", "10162869 55 8502365682258744717", "10906281 52 18272105893466042164", "1100329 8 18337390542957765617", "11578080 2 16842470451983114307", "11582403 64 14880235963373764103", "12035758 1 18267884919918904619", "12293681 25 18200054883512700718", "12293681 4 18340209686591992745", "12422481 6 17982202146864459115", "12553582 1 17764882677080182982", "12592029 89 16588590794594169489", "12788726 201 18410290345775130194", "13140716 1 18198347462176678376", "13149001 5 18337666541851219301", "133893 2 16955638429190517905", "13583140 156 17240496826792998680", "14787075 74 18412258458788525221", "16945 1 18273214192301117044", "17349148 13 18341610400134634188", "20197701 30 18041272162903079211", "20567600 347 18116440232697438643", "20600515 1 15149090719555291769", "20691752 17 18119825607482820076", "21421861 104 17760653568886942929", "22182313 1 17987822790228218694", "22907989 373 17978550608233664972", "23402539 116 18343292661145833500", "23419403 2 17415837152659197555", "23557571 272 18339086011731540322", "23558518 356 18268165170539953860", "23559900 14 18411985754762403700", "2748010 2 17912081960527486452", "3380486 145 17908437088139363633", "3383291 50 18192999223277779298", "35225 105 17605586368244698475", "352729 6 18341059596174483732", "404807 78 17459180941658854919", "4340502 62 17677055638226526209", "44802255 64 17313107419603515126", "57527295 17 17758084353272442646", "5845 1 10590897771559742067", "59554788 281 18188215286438104234", "70251023 43 17620744424445067254", "7226269 152 18410283710219677056", "81228 2 18263663885873237794", "9709674 26 18272941505439339436", "9981440 41 18272929393647544518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51905, 10, -2 }, { 703, 10, -2 }, { 382, 10, -2 }, { 165, 10, -2 }, { 648, 10, -2 }, { 122, 10, -2 }, { -3, 10, -2 }, { -215, 10, -2 }, { 122, 10, -2 }, { -367, 10, -2 }, { -131, 10, -2 }, { -16, 10, -2 }, { 102, 10, -2 }, { 58, 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 { 1157596, 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 { 2783, 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, 3, 1, 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 { "30", "1 -0.19", "11 0.14", "12 0.06", "13 -0.12", "14 0.42", "15 0.03", "16 0.49", "17 -0.12", "2 -0.19", "20 0.49", "21 -0.14", "22 -0.04", "23 0.19", "24 0.19", "25 1.16", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.34", "4 -0.34", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "5 -0.34", "6 -0.57", "7 -0.62", "8 -0.45", "9 -0.5" } }, { 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 { 32, 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 6 acceptor", "1 8 donor", "1 9 donor", "3 10 18 19 hydrophobe", "3 7 8 20 cation", "5 8 9 17 20 22 rings", "6 10 11 12 13 15 16 rings", "6 21 23 24 26 27 28 rings", "6 7 13 14 15 17 20 rings" } } }, count { heavy-atom 28, 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 } } }