PC-Compounds ::= { { id { id cid 3240115 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 21, 18, 22, 18, 8, 10, 12, 8, 13, 24, 9, 10, 14, 17, 9, 11, 14, 15, 16, 17, 25, 18, 26, 27, 28, 19, 29, 20, 30, 31, 21, 32, 21, 33, 23, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 3487, 10, -3 }, { 3295, 10, -3 }, { 14286, 10, -4 }, { -25118, 10, -4 }, { -2213, 10, -4 }, { -24107, 10, -4 }, { -52983, 10, -4 }, { -11815, 10, -4 }, { -11449, 10, -4 }, { -32013, 10, -4 }, { 47, 10, -3 }, { -32057, 10, -4 }, { 12185, 10, -4 }, { -46371, 10, -4 }, { 6358, 10, -4 }, { 6256, 10, -4 }, { -45521, 10, -4 }, { 19514, 10, -4 }, { 17969, 10, -4 }, { 17865, 10, -4 }, { 23721, 10, -4 }, { 41363, 10, -4 }, { 5584, 10, -3 }, { -4833, 10, -4 }, { -26546, 10, -4 }, { 15064, 10, -4 }, { 15026, 10, -4 }, { -51916, 10, -4 }, { 2005, 10, -4 }, { 1821, 10, -4 }, { -51304, 10, -4 }, { 22534, 10, -4 }, { 22349, 10, -4 }, { 3944, 10, -3 }, { 39208, 10, -4 }, { 62564, 10, -4 }, { 57872, 10, -4 }, { 58101, 10, -4 } }, y { { -40382, 10, -4 }, { 21704, 10, -4 }, { 35254, 10, -4 }, { 7358, 10, -4 }, { 13748, 10, -4 }, { -14952, 10, -4 }, { 7051, 10, -4 }, { 4265, 10, -4 }, { -9533, 10, -4 }, { -4501, 10, -4 }, { -17471, 10, -4 }, { 19316, 10, -4 }, { 11089, 10, -4 }, { -4212, 10, -4 }, { -21299, 10, -4 }, { -21418, 10, -4 }, { 18782, 10, -4 }, { 24191, 10, -4 }, { -29031, 10, -4 }, { -29151, 10, -4 }, { -32956, 10, -4 }, { 33285, 10, -4 }, { 28861, 10, -4 }, { 23576, 10, -4 }, { 28628, 10, -4 }, { 5635, 10, -4 }, { 5693, 10, -4 }, { -13731, 10, -4 }, { -18322, 10, -4 }, { -18536, 10, -4 }, { 2796, 10, -3 }, { -31994, 10, -4 }, { -32206, 10, -4 }, { 39245, 10, -4 }, { 39312, 10, -4 }, { 37484, 10, -4 }, { 22734, 10, -4 }, { 22669, 10, -4 } }, z { { -3, 10, -3 }, { 41, 10, -4 }, { -253, 10, -4 }, { -12, 10, -4 }, { -138, 10, -4 }, { 95, 10, -4 }, { 105, 10, -4 }, { -51, 10, -4 }, { 16, 10, -4 }, { 76, 10, -4 }, { 5, 10, -4 }, { -43, 10, -4 }, { -186, 10, -4 }, { 133, 10, -4 }, { 12078, 10, -4 }, { -12081, 10, -4 }, { 18, 10, -4 }, { -143, 10, -4 }, { 12066, 10, -4 }, { -12093, 10, -4 }, { -19, 10, -4 }, { 106, 10, -4 }, { 31, 10, -3 }, { -191, 10, -4 }, { -111, 10, -4 }, { 8843, 10, -4 }, { -9262, 10, -4 }, { 203, 10, -4 }, { 2159, 10, -3 }, { -21584, 10, -4 }, { -3, 10, -4 }, { 21464, 10, -4 }, { -21499, 10, -4 }, { -8885, 10, -4 }, { 8999, 10, -4 }, { 366, 10, -4 }, { 9155, 10, -4 }, { -8433, 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 "003170B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 527439, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40715, 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 { "10050765 1 18410292477012747593", "10411042 1 17978229352964117354", "107951 10 17751079318037331786", "1100329 8 17691129231990374209", "12592029 89 18409450322980715961", "12788726 201 17324934655181633522", "13257819 101 17097461372114843549", "133893 2 18269294386061179745", "13540713 4 18187086118878826745", "13540713 5 18201716220582157485", "138480 1 18266459793898385062", "14466204 15 18411414050848988544", "14790565 3 18337674234385916908", "15042514 8 17544197537347064499", "15664445 248 17982742878334814334", "15927050 60 18340488988126081766", "16719943 64 18265895950940374224", "167882 2 18410855434448217268", "17859628 97 18337668741438542000", "1813 80 17983861073270527767", "19591789 44 17690561209964867275", "20554085 129 18058712723712322752", "20600515 1 17552077299149041492", "20642791 35 18341059497353254228", "21133665 82 18338802325643536924", "21524375 3 18197501933481993293", "23366157 5 18259989245135922919", "23419403 2 17824806876252114991", "23557571 272 17551228463451676558", "23559900 14 18267299829419822555", "23728640 28 17833548277756867610", "25147074 1 18131064923417222453", "283562 15 17909267228351458859", "3298306 158 18339650039679613820", "3411729 13 18408321077442165937", "5104073 3 18337123259523413129", "5265222 85 18049453827233107788", "532947 4 18341058475456817452", "5385378 56 18412271631369079441", "59755656 215 18265335187114594783", "6138700 20 18411424986610229150", "7364860 26 18412263904748689701", "81228 2 17335350328984074963", "90316 7 17544467557756682355", "9981440 41 18264772245065143755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43439, 10, -2 }, { 909, 10, -2 }, { 541, 10, -2 }, { 86, 10, -2 }, { 229, 10, -2 }, { 153, 10, -2 }, { 0, 10, 0 }, { -857, 10, -2 }, { 8, 10, -2 }, { -853, 10, -2 }, { -1, 10, -2 }, { -32, 10, -2 }, { 71, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 94276, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2397, 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 "2012.02.08" }, value ivec { 1, 20, 24, 21, 8, 25, 2, 16, 26, 3, 6, 29, 27, 7, 28, 5, 11, 19, 13, 23, 18, 22, 9, 12, 10, 14, 17, 4, 15 } } } } }, 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 -0.19", "10 0.1", "11 0.05", "12 -0.18", "13 0.43", "14 0.47", "15 -0.15", "16 -0.15", "17 0.02", "18 0.66", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.19", "22 0.28", "24 0.4", "25 0.15", "28 0.06", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.33", "5 -0.85", "6 -0.57", "7 -0.62", "8 -0.07", "9 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "8", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 7 acceptor", "3 4 6 10 cation", "5 4 6 8 9 10 rings", "6 11 15 16 19 20 21 rings", "6 4 7 10 12 14 17 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 2 } } }