PC-Compounds ::= { { id { id cid 5343230 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 23 }, aid2 { 19, 17, 23, 11, 21, 34, 21, 7, 9, 11, 10, 10, 11, 12, 13, 14, 15, 17, 24, 16, 25, 18, 26, 27, 28, 29, 19, 21, 20, 19, 30, 22, 31, 23, 32, 33 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 12, rtop 24, rbottom 17, parity opposite, 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, 31, 32, 33, 34 }, conformers { { x { { 50919, 10, -4 }, { -46575, 10, -4 }, { -15159, 10, -4 }, { 50577, 10, -4 }, { 57912, 10, -4 }, { 646, 10, -4 }, { 205, 10, -4 }, { -21096, 10, -4 }, { 12491, 10, -4 }, { -12389, 10, -4 }, { -12032, 10, -4 }, { -34397, 10, -4 }, { 24805, 10, -4 }, { 12247, 10, -4 }, { -17316, 10, -4 }, { 36722, 10, -4 }, { -42655, 10, -4 }, { 24164, 10, -4 }, { 36401, 10, -4 }, { -46732, 10, -4 }, { 49271, 10, -4 }, { -54204, 10, -4 }, { -53807, 10, -4 }, { -4007, 10, -3 }, { 25224, 10, -4 }, { 3381, 10, -4 }, { -23432, 10, -4 }, { -23304, 10, -4 }, { -8865, 10, -4 }, { 23761, 10, -4 }, { -44825, 10, -4 }, { -59243, 10, -4 }, { -57939, 10, -4 }, { 59036, 10, -4 } }, y { { -24861, 10, -4 }, { -6538, 10, -4 }, { -11578, 10, -4 }, { 14194, 10, -4 }, { 4917, 10, -4 }, { 6239, 10, -4 }, { 20158, 10, -4 }, { 11814, 10, -4 }, { -959, 10, -4 }, { 23565, 10, -4 }, { 167, 10, -4 }, { 11358, 10, -4 }, { 5685, 10, -4 }, { -14945, 10, -4 }, { 37624, 10, -4 }, { -1564, 10, -4 }, { -876, 10, -4 }, { -22195, 10, -4 }, { -15504, 10, -4 }, { -7093, 10, -4 }, { 5854, 10, -4 }, { -18121, 10, -4 }, { -1734, 10, -3 }, { 20627, 10, -4 }, { 16551, 10, -4 }, { -21086, 10, -4 }, { 39616, 10, -4 }, { 39223, 10, -4 }, { 44564, 10, -4 }, { -33057, 10, -4 }, { -4424, 10, -4 }, { -25695, 10, -4 }, { -23371, 10, -4 }, { 19155, 10, -4 } }, z { { 34, 10, -3 }, { -11043, 10, -4 }, { 429, 10, -4 }, { 10234, 10, -4 }, { -9176, 10, -4 }, { -153, 10, -4 }, { -518, 10, -4 }, { -156, 10, -4 }, { -43, 10, -4 }, { -509, 10, -4 }, { 95, 10, -4 }, { -69, 10, -4 }, { -284, 10, -4 }, { 329, 10, -4 }, { -845, 10, -4 }, { -155, 10, -4 }, { 293, 10, -4 }, { 46, 10, -3 }, { 216, 10, -4 }, { 11424, 10, -4 }, { -427, 10, -4 }, { 6643, 10, -4 }, { -7084, 10, -4 }, { -333, 10, -4 }, { -62, 10, -3 }, { 535, 10, -4 }, { 7996, 10, -4 }, { -9851, 10, -4 }, { -935, 10, -4 }, { 743, 10, -4 }, { 21721, 10, -4 }, { 12471, 10, -4 }, { -15038, 10, -4 }, { 9976, 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 "005187FE00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82777, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45732, 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 { "10090160 65 18186801400431739318", "10366900 7 18335146409950620576", "10670039 82 18261408715381008348", "11045515 52 18113617868033171965", "11806522 49 18335140886126707829", "11963148 33 18335697308063279146", "12107183 9 17398949380259361594", "12166972 35 17749113288088545036", "12236239 1 17846501448060567875", "12403259 226 18339356366832628688", "12516196 113 18411418449353545291", "12553582 1 18341037610305493191", "12596602 18 17203334454602008835", "12788726 201 18334571330539823227", "12916754 54 18269839722670068450", "13544653 18 18335144189436508901", "13862211 1 18410007771038923530", "14767858 380 18262528107863563308", "14787075 74 18261113005938088112", "14840074 17 18059856207378188295", "15196674 1 18410293566847543050", "15352361 1 18409449202585231339", "15880784 105 18201723933415227627", "15927050 60 17404307785552877764", "17349148 13 17749679514595480442", "17492 89 18266458707330376538", "17844677 252 18340773641462324612", "1813 80 18271260390836294181", "18927931 339 18339648828446270671", "200 152 18407759240148823271", "20286276 3 18123477068291921534", "21049683 271 18116724117235919685", "21065198 57 17978510836793941568", "21267235 1 18410865377297559479", "21641784 216 18114477694341410044", "221490 88 18268431235558972278", "22950370 63 18412267242149392147", "23402539 116 18408601444485963285", "23522609 53 18054823708198717064", "23558518 356 18116444639044110673", "23559900 14 17909259192357027610", "283562 15 18335701603235296641", "2871803 45 18261390022812858322", "314194 84 18340769338126925947", "335352 9 18410574003592142397", "350125 39 18339643339783806754", "4214541 1 18194402195570985440", "4325135 7 18408042930970105862", "474229 33 18409729581933883290", "5104073 3 18340767023049643136", "5283173 99 17968086478878682381", "5486654 2 18408889567861246430", "59755656 215 18408326597082082070", "6913067 236 17822280310406447668", "7495541 125 17917703592002964266", "7970288 3 18411696621596318815", "9709674 26 18266746770554661310", "9862886 166 17168432683051069395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44176, 10, -2 }, { 1338, 10, -2 }, { 303, 10, -2 }, { 8, 10, -1 }, { 192, 10, -2 }, { 165, 10, -2 }, { 3, 10, -2 }, { -651, 10, -2 }, { -6, 10, -2 }, { -73, 10, -2 }, { 2, 10, -2 }, { -37, 10, -2 }, { -1, 10, -1 }, { 17, 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 { 965819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2414, 10, -1 } } } } }, 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 { 9, 15, 5, 19, 14, 20, 6, 13, 17, 16, 4, 18, 11, 2, 10, 1, 8, 3, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.37", "11 0.62", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.06", "16 0.09", "17 0.09", "18 -0.15", "19 0.18", "2 -0.28", "20 -0.15", "21 0.63", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.11", "7 -0.51", "8 0.03", "9 0.12" } }, { 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 { 32, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 4 5 21 anion", "5 2 17 20 22 23 rings", "5 6 7 8 10 11 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }