PC-Compounds ::= { { id { id cid 68407280 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 8, 7, 8, 20, 15, 29, 30, 6, 7, 10, 8, 9, 12, 11, 21, 13, 22, 15, 16, 14, 23, 14, 24, 17, 18, 25, 19, 26, 19, 27, 28 }, order { single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 9, rtop 11, rbottom 21, parity any, type planar } }, 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 }, conformers { { x { { 50025, 10, -4 }, { -11171, 10, -4 }, { 1243, 10, -3 }, { -22824, 10, -4 }, { 17256, 10, -4 }, { 2776, 10, -4 }, { 22628, 10, -4 }, { -184, 10, -4 }, { -6716, 10, -4 }, { 25512, 10, -4 }, { -21255, 10, -4 }, { 36232, 10, -4 }, { 39331, 10, -4 }, { 44637, 10, -4 }, { -28817, 10, -4 }, { -27426, 10, -4 }, { -42551, 10, -4 }, { -4116, 10, -3 }, { -48723, 10, -4 }, { 1413, 10, -3 }, { -3991, 10, -4 }, { 21395, 10, -4 }, { 40303, 10, -4 }, { 554, 10, -2 }, { -21681, 10, -4 }, { -48569, 10, -4 }, { -45966, 10, -4 }, { -59417, 10, -4 }, { -28529, 10, -4 }, { -1291, 10, -3 } }, y { { -23449, 10, -4 }, { 20575, 10, -4 }, { 21294, 10, -4 }, { -9254, 10, -4 }, { -1049, 10, -4 }, { 719, 10, -4 }, { 11749, 10, -4 }, { 15346, 10, -4 }, { -8557, 10, -4 }, { -12081, 10, -4 }, { -6098, 10, -4 }, { 1403, 10, -3 }, { -9997, 10, -4 }, { 2933, 10, -4 }, { -6475, 10, -4 }, { -3334, 10, -4 }, { -4086, 10, -4 }, { -944, 10, -4 }, { -1321, 10, -4 }, { 31207, 10, -4 }, { -19024, 10, -4 }, { -22038, 10, -4 }, { 23991, 10, -4 }, { 4426, 10, -4 }, { -3001, 10, -4 }, { -4346, 10, -4 }, { 1211, 10, -4 }, { 54, 10, -3 }, { -9471, 10, -4 }, { -1108, 10, -3 } }, z { { 2528, 10, -4 }, { -934, 10, -4 }, { -1701, 10, -4 }, { -21707, 10, -4 }, { 813, 10, -4 }, { 1014, 10, -4 }, { -86, 10, -3 }, { -635, 10, -4 }, { 2384, 10, -4 }, { 1886, 10, -4 }, { 2504, 10, -4 }, { -1522, 10, -4 }, { 1241, 10, -4 }, { -447, 10, -4 }, { -9209, 10, -4 }, { 14704, 10, -4 }, { -8724, 10, -4 }, { 1519, 10, -3 }, { 3477, 10, -4 }, { -2925, 10, -4 }, { 3536, 10, -4 }, { 3184, 10, -4 }, { -2822, 10, -4 }, { -934, 10, -4 }, { 23931, 10, -4 }, { -17774, 10, -4 }, { 24688, 10, -4 }, { 3856, 10, -4 }, { -30058, 10, -4 }, { -2242, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413CFF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744802, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 17917708045762964647", "11471102 20 18335138726027118280", "11578080 2 17701509936100884521", "11796584 16 16588015793463682666", "12186901 62 15864063261365242679", "12236239 1 18060421326728040811", "12553582 1 18410289177850383234", "12633257 1 16487265378125328947", "12670546 56 17775283880410395457", "12760667 363 18263924341771210130", "13134695 92 18411979195593598628", "13140716 1 17977386363143620512", "13544653 18 18407760326659511188", "13675066 3 17968380142655820793", "13760787 5 18410013247317222966", "14386348 63 17821730558665922331", "14739800 52 16629950161998539408", "15196674 1 18408605829326046424", "15653759 3 16805600412768314217", "16945 1 18336826515183687724", "16988056 13 12409157839927081887", "17349148 13 17632296804529243695", "1813 80 18340500979874602452", "18186145 218 17313099756832732080", "193927 3 18261962830291334402", "19784866 140 17968376737005484554", "200 152 18342735208660548664", "20281475 54 18342735247505281758", "20645477 70 18333728018444479466", "21267235 1 18337117778586012402", "21279426 13 18115865200842875069", "212916 134 16128665106823929427", "21728266 224 16630231580961462895", "22094290 60 15357693106767247383", "2297311 6 15936416619730865151", "23175994 123 18040157318621923253", "23184049 59 18341337755167370759", "23402539 116 18341889680002955911", "23557571 272 14620532124399314753", "23559900 14 18040719177933180842", "25147074 1 18338532833050633808", "26918003 58 18040154037018781594", "2871803 45 18113617855189844106", "312423 11 18263658294332330924", "345986 75 18200307694104135346", "34934 24 18339357595456454168", "474 4 17912355734680797728", "5104073 3 18343024414673468467", "5281201 14 17458345243109952894", "573450 72 17275102834148053771", "7064713 232 17203325581184010478", "77492 1 17917716850508841403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37705, 10, -2 }, { 1021, 10, -2 }, { 187, 10, -2 }, { 115, 10, -2 }, { 83, 10, -2 }, { 4, 10, -1 }, { -21, 10, -2 }, { -385, 10, -2 }, { 77, 10, -2 }, { 23, 10, -1 }, { -6, 10, -2 }, { -162, 10, -2 }, { -3, 10, -1 }, { -43, 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 { 829768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 -0.15", "11 0.03", "12 -0.15", "13 0.18", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.55", "30 0.4", "4 -0.9", "5 0.03", "6 -0.01", "7 0.12", "8 0.62", "9 -0.18" } }, { 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 { 12, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 11 15 16 17 18 19 rings", "6 5 7 10 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } } }