PC-Compounds ::= { { id { id cid 70612499 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 38, 12, 39, 11, 12, 6, 8, 9, 10, 7, 11, 12, 13, 24, 25, 14, 15, 26, 27, 28, 29, 30, 31, 16, 17, 18, 32, 19, 33, 21, 34, 22, 35, 20, 36, 20, 37, 40, 23, 41, 23, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 7541, 10, -4 }, { 10176, 10, -4 }, { -6196, 10, -4 }, { 16288, 10, -4 }, { -14768, 10, -4 }, { 603, 10, -4 }, { 6541, 10, -4 }, { -24095, 10, -4 }, { -16375, 10, -4 }, { -19932, 10, -4 }, { 378, 10, -4 }, { 9783, 10, -4 }, { 20575, 10, -4 }, { -30975, 10, -4 }, { -2557, 10, -3 }, { 22387, 10, -4 }, { 31631, 10, -4 }, { -39331, 10, -4 }, { -33924, 10, -4 }, { -40805, 10, -4 }, { 35256, 10, -4 }, { 445, 10, -2 }, { 46312, 10, -4 }, { 646, 10, -3 }, { 95, 10, -4 }, { -26932, 10, -4 }, { -10981, 10, -4 }, { -12847, 10, -4 }, { -30528, 10, -4 }, { -18815, 10, -4 }, { -14388, 10, -4 }, { -30221, 10, -4 }, { -20268, 10, -4 }, { 13885, 10, -4 }, { 30377, 10, -4 }, { -44699, 10, -4 }, { -35042, 10, -4 }, { 12434, 10, -4 }, { 16054, 10, -4 }, { -47304, 10, -4 }, { 36667, 10, -4 }, { 53109, 10, -4 }, { 56332, 10, -4 } }, y { { 9063, 10, -4 }, { 26813, 10, -4 }, { -7484, 10, -4 }, { 25918, 10, -4 }, { 12546, 10, -4 }, { 8615, 10, -4 }, { -262, 10, -3 }, { 77, 10, -4 }, { 19377, 10, -4 }, { 23459, 10, -4 }, { 2425, 10, -4 }, { 21153, 10, -4 }, { -7578, 10, -4 }, { -3267, 10, -4 }, { -7745, 10, -4 }, { -1835, 10, -3 }, { -1348, 10, -4 }, { -14434, 10, -4 }, { -18913, 10, -4 }, { -22258, 10, -4 }, { -22893, 10, -4 }, { -5891, 10, -4 }, { -16664, 10, -4 }, { 824, 10, -4 }, { -11481, 10, -4 }, { 19901, 10, -4 }, { 14121, 10, -4 }, { 29743, 10, -4 }, { 2572, 10, -3 }, { 2057, 10, -3 }, { 32845, 10, -4 }, { 2528, 10, -4 }, { -5596, 10, -4 }, { -23382, 10, -4 }, { 7014, 10, -4 }, { -17037, 10, -4 }, { -25033, 10, -4 }, { 17127, 10, -4 }, { 34662, 10, -4 }, { -30958, 10, -4 }, { -31295, 10, -4 }, { -105, 10, -3 }, { -20206, 10, -4 } }, z { { -2435, 10, -3 }, { 12813, 10, -4 }, { -18035, 10, -4 }, { -8739, 10, -4 }, { 2983, 10, -4 }, { -627, 10, -4 }, { 8781, 10, -4 }, { 2744, 10, -4 }, { 16907, 10, -4 }, { -6928, 10, -4 }, { -1497, 10, -3 }, { 49, 10, -3 }, { 5631, 10, -4 }, { -892, 10, -3 }, { 14197, 10, -4 }, { -3043, 10, -4 }, { 11421, 10, -4 }, { -9132, 10, -4 }, { 13987, 10, -4 }, { 2322, 10, -4 }, { -5928, 10, -4 }, { 8536, 10, -4 }, { -139, 10, -4 }, { 19199, 10, -4 }, { 8613, 10, -4 }, { 19881, 10, -4 }, { 24841, 10, -4 }, { 16907, 10, -4 }, { -5209, 10, -4 }, { -17423, 10, -4 }, { -5755, 10, -4 }, { -18056, 10, -4 }, { 23416, 10, -4 }, { -7559, 10, -4 }, { 18241, 10, -4 }, { -18207, 10, -4 }, { 2289, 10, -3 }, { -21929, 10, -4 }, { 1305, 10, -3 }, { 2157, 10, -4 }, { -12664, 10, -4 }, { 13053, 10, -4 }, { -2378, 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 "0435761300000002" }, { 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 { 904118, 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 { 45828, 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 { "10906281 52 17844820174454568521", "11135609 12 17170409669334613579", "11552529 35 17917427571107659939", "11578080 2 17967525783371960068", "12363563 72 18335425672613192979", "12553582 1 18339099149678172995", "12596599 1 18263650571785934682", "12892183 10 17346875637615896778", "12969540 37 18115868684109396642", "13083527 12 18201152264841316133", "133893 2 17314820539954612476", "13544653 18 18413387639749733978", "13583140 156 17631718396935601256", "14181834 199 17895765113682009100", "14223421 5 18412257354733932224", "14787075 74 18337393841908932234", "14863182 85 17611197335016050195", "15309172 13 15338824331814627206", "15534591 1 9799401218196817825", "16945 1 18200031879430089761", "17357779 13 18335409179980909199", "1813 80 18186807963030991574", "19784866 34 10809341135289714070", "19862831 5 12901543524999683666", "20645477 70 18191013702761341947", "20671657 53 17821723957501719683", "21421861 104 18125753242324431041", "21452121 199 17968946421224701213", "21452121 71 18261399956961229713", "23402539 116 17968942960182947042", "23419403 2 17897982832787840828", "23557571 272 18268993073131532422", "23559900 14 18260818349870523097", "25222932 49 17406562875744463751", "5104073 3 18057876958148299234", "6669772 16 17764323030110236588", "9862522 239 11239718509331917978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44985, 10, -2 }, { 756, 10, -2 }, { 291, 10, -2 }, { 166, 10, -2 }, { 321, 10, -2 }, { 105, 10, -2 }, { -36, 10, -2 }, { -644, 10, -2 }, { 103, 10, -2 }, { -38, 10, -2 }, { 14, 10, -2 }, { -43, 10, -2 }, { 28, 10, -2 }, { 3, 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 { 95869, 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 { 2456, 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, 6, 16, 17, 10, 5, 7, 13, 18, 14, 9, 19, 8, 11, 4, 1, 12, 3, 15 } } } } }, 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 -0.65", "11 0.66", "12 0.66", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.5", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "6 0.12", "7 0.14", "8 -0.14" } }, { 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 { 6, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 11 anion", "3 2 4 12 anion", "3 5 9 10 hydrophobe", "6 13 16 17 21 22 23 rings", "6 8 14 15 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }