PC-Compounds ::= { { id { id cid 40457237 }, 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 }, element { cl, cl, cl, cl, cl, cl, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 9, 12, 12, 12, 13, 17, 10, 9, 10, 18, 19, 12, 20, 11, 13, 14, 15, 16, 21, 17, 22, 17, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 12, below 20, parity clockwise, 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 }, conformers { { x { { 23473, 10, -4 }, { 40177, 10, -4 }, { 52633, 10, -4 }, { 36651, 10, -4 }, { -16608, 10, -4 }, { -55664, 10, -4 }, { 2638, 10, -4 }, { 11962, 10, -4 }, { 25195, 10, -4 }, { 622, 10, -4 }, { -13408, 10, -4 }, { 37771, 10, -4 }, { -21894, 10, -4 }, { -1799, 10, -3 }, { -3496, 10, -3 }, { -31057, 10, -4 }, { -39543, 10, -4 }, { 8783, 10, -4 }, { 13182, 10, -4 }, { 26637, 10, -4 }, { -11524, 10, -4 }, { -41595, 10, -4 }, { -34495, 10, -4 } }, y { { -1722, 10, -3 }, { 17334, 10, -4 }, { -5345, 10, -4 }, { 13236, 10, -4 }, { -26608, 10, -4 }, { 9918, 10, -4 }, { -11077, 10, -4 }, { 4237, 10, -4 }, { -37, 10, -2 }, { -3085, 10, -4 }, { -221, 10, -4 }, { 484, 10, -3 }, { -10226, 10, -4 }, { 12916, 10, -4 }, { -7092, 10, -4 }, { 16049, 10, -4 }, { 6044, 10, -4 }, { 6669, 10, -4 }, { 13683, 10, -4 }, { -8647, 10, -4 }, { 20822, 10, -4 }, { -14881, 10, -4 }, { 26327, 10, -4 } }, z { { 10807, 10, -4 }, { -10805, 10, -4 }, { 1977, 10, -4 }, { 17761, 10, -4 }, { 1877, 10, -4 }, { 7837, 10, -4 }, { -17503, 10, -4 }, { -1278, 10, -4 }, { -1105, 10, -4 }, { -8391, 10, -4 }, { -4264, 10, -4 }, { 1951, 10, -4 }, { 478, 10, -4 }, { -5261, 10, -4 }, { 422, 10, -3 }, { -1521, 10, -4 }, { 3221, 10, -4 }, { 893, 10, -3 }, { -6681, 10, -4 }, { -10783, 10, -4 }, { -8982, 10, -4 }, { 7924, 10, -4 }, { -2364, 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 "0269541500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385689, 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 { 10148, 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 { "11089746 13 17846489335952080416", "11265709 11 17907298011674725095", "11405975 8 18411976984107005826", "12107183 9 17540245454507012672", "12119455 92 17632294566582205295", "12236239 1 17095531694669126309", "12251169 10 18333733515659395829", "12500047 106 18410849962644155354", "12507560 40 17823133432750692973", "12596602 18 17168152264457127617", "12633257 1 18041270041415997696", "12670543 26 10375594742658129993", "12892183 10 17676773067874828169", "13533116 47 18264482902146540819", "13675066 3 18272363201088350994", "14252887 29 16081090346617408128", "14289901 80 18187363242220139040", "14341114 176 18334579010542702088", "14341114 328 18259706726392761488", "14445660 50 18261395580400072175", "15295992 7 17774996925308414896", "15309172 13 17489588982393578758", "1813 80 15719680857435411110", "19050596 39 18187363259552897840", "19862831 5 13758354474871617886", "20510252 161 18341897325498735401", "20645477 56 18412545401216145525", "212847 35 18202284706337207168", "23402539 116 18412821400573712855", "23503953 91 18261385685286052216", "23557571 272 18199765789379680919", "23559900 14 18341342102001530414", "3545911 37 18410576158695059756", "449060 50 18113620079529196756", "474 4 17241335823042568636", "5104073 3 18262235633428056936", "633830 44 18335421322349035222", "7097593 13 18187916253772387090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3552, 10, -1 }, { 1075, 10, -2 }, { 209, 10, -2 }, { 123, 10, -2 }, { 26, 10, -2 }, { 8, 10, -1 }, { -11, 10, -2 }, { -376, 10, -2 }, { -292, 10, -2 }, { -28, 10, -2 }, { -9, 10, -2 }, { 89, 10, -2 }, { -17, 10, -2 }, { -35, 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 { 673614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 221, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 33, 85, 43, 84, 77, 25, 81, 13, 29, 14, 68, 52, 62, 15, 51, 21, 60, 44, 65, 61, 76, 11, 18, 49, 54, 28, 3, 58, 26, 59, 63, 74, 69, 82, 37, 6, 45, 42, 38, 40, 50, 73, 23, 20, 17, 66, 31, 24, 46, 80, 2, 39, 22, 30, 75, 72, 48, 53, 27, 86, 8, 71, 55, 7, 10, 83, 9, 78, 67, 32, 64, 34, 4, 35, 19, 79, 12, 57, 56, 41, 5, 70, 47, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.29", "10 0.42", "11 0.09", "12 0.87", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.29", "21 0.15", "22 0.15", "23 0.15", "3 -0.29", "4 -0.29", "5 -0.18", "6 -0.18", "7 -0.57", "8 0.06", "9 0.29" } }, { 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 { 4, 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 { "2", "1 7 acceptor", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }