PC-Compounds ::= { { id { id cid 10178 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value -1 }, { aid 7, value -1 }, { aid 10, value 1 }, { aid 11, value 1 }, { aid 12, value 1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 10, 11, 10, 11, 12, 12, 13, 13, 12, 14, 20, 15, 16, 17, 15, 16, 18, 19, 18, 19, 21, 22, 23, 24, 25 }, order { single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { -536, 10, -3 }, { 2096, 10, -4 }, { 14826, 10, -4 }, { 20044, 10, -4 }, { 21944, 10, -4 }, { 38673, 10, -4 }, { -43744, 10, -4 }, { -41409, 10, -4 }, { 19181, 10, -4 }, { 2415, 10, -4 }, { 7629, 10, -4 }, { 27108, 10, -4 }, { -36555, 10, -4 }, { 5148, 10, -4 }, { -3044, 10, -4 }, { -477, 10, -4 }, { -22487, 10, -4 }, { -16862, 10, -4 }, { -14295, 10, -4 }, { 25171, 10, -4 }, { -2329, 10, -3 }, { -18727, 10, -4 }, { 27278, 10, -4 }, { 18569, 10, -4 }, { 34562, 10, -4 } }, y { { -35543, 10, -4 }, { 34319, 10, -4 }, { -2712, 10, -3 }, { 21752, 10, -4 }, { -853, 10, -4 }, { 4491, 10, -4 }, { -7063, 10, -4 }, { 1476, 10, -3 }, { -2886, 10, -4 }, { -2575, 10, -3 }, { 23081, 10, -4 }, { 543, 10, -4 }, { 3193, 10, -4 }, { -135, 10, -3 }, { -12606, 10, -4 }, { 1141, 10, -3 }, { 1659, 10, -4 }, { -11102, 10, -4 }, { 12915, 10, -4 }, { -3848, 10, -4 }, { -19847, 10, -4 }, { 22843, 10, -4 }, { 5966, 10, -4 }, { -9162, 10, -4 }, { -949, 10, -3 } }, z { { -613, 10, -4 }, { -2286, 10, -4 }, { -2486, 10, -4 }, { -365, 10, -3 }, { 1887, 10, -3 }, { 5723, 10, -4 }, { 2284, 10, -4 }, { 1766, 10, -4 }, { -3215, 10, -4 }, { -1431, 10, -4 }, { -2601, 10, -4 }, { 7709, 10, -4 }, { 1512, 10, -4 }, { -2028, 10, -4 }, { -1154, 10, -4 }, { -173, 10, -3 }, { 317, 10, -4 }, { 18, 10, -4 }, { -557, 10, -4 }, { -16449, 10, -4 }, { 703, 10, -4 }, { -32, 10, -3 }, { -20804, 10, -4 }, { -23406, 10, -4 }, { -16081, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000027C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1076277, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61238, 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 { "10967382 1 18410577301035054303", "11578080 2 12820172900292762858", "13140716 1 18266181828031339851", "13172582 1 18409161142811472840", "13380536 305 18338810003799837277", "13583140 156 17313651772263803891", "14178342 30 18340765919422493161", "14787075 74 17630875196176760681", "14790565 3 18337967739392086996", "15375462 189 17822275908291803312", "16945 1 18410015425023845615", "18186145 218 18130518444040940975", "193761 8 17762058039807627053", "20028762 73 18056481875377302807", "20233049 118 18259711089995118980", "20511035 2 17770209767713915880", "20600515 1 18413106195312671364", "20645477 70 18334292106996328591", "20905425 154 17909273481317491974", "21501502 16 17977944914454022317", "2334 1 17977951507613884975", "23402539 116 18271514356262416262", "23419403 2 15303848716331837177", "23493267 7 17532398441814491978", "23558518 356 17181379629614919604", "2748010 2 18050001095722003565", "3060560 45 18411138034980621007", "350125 39 17762626092129669248", "352729 6 18195532725574035455", "394222 165 17531827842999323500", "53812653 166 18343299249609496779", "589210 1 17762338415177855332", "5939293 188 18411136973886893325", "6333272 397 18339363084234994803", "7364860 26 18056195761228750375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33973, 10, -2 }, { 542, 10, -2 }, { 318, 10, -2 }, { 94, 10, -2 }, { 393, 10, -2 }, { 65, 10, -2 }, { 9, 10, -2 }, { -93, 10, -2 }, { 72, 10, -2 }, { -33, 10, -2 }, { -34, 10, -2 }, { -91, 10, -2 }, { 4, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 726717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.52", "10 0.91", "11 0.91", "12 1.04", "13 0.91", "14 0.1", "15 0.13", "16 0.13", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.52", "20 0.37", "21 0.15", "22 0.15", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }