PC-Compounds ::= { { id { id cid 6018993 }, 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 }, element { o, n, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21 }, aid2 { 9, 18, 20, 19, 21, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 10, 9, 11, 12, 28, 13, 29, 14, 16, 15, 17, 18, 30, 19, 31, 20, 32, 21, 33, 34, 35, 36, 37 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 9, right 10, rtop 12, rbottom 28, parity same, type planar }, planar { left 8, ltop 6, lbottom 9, right 11, rtop 13, rbottom 29, parity same, 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, 35, 36, 37 }, conformers { { x { { 4, 10, -4 }, { 62858, 10, -4 }, { -62859, 10, -4 }, { -14, 10, -4 }, { 12476, 10, -4 }, { -12476, 10, -4 }, { 12711, 10, -4 }, { -1271, 10, -3 }, { 2, 10, -4 }, { 24085, 10, -4 }, { -24081, 10, -4 }, { 37504, 10, -4 }, { -37501, 10, -4 }, { 45333, 10, -4 }, { -4229, 10, -3 }, { 42113, 10, -4 }, { -45154, 10, -4 }, { 57893, 10, -4 }, { -54987, 10, -4 }, { 54817, 10, -4 }, { -57724, 10, -4 }, { -33, 10, -4 }, { -14, 10, -4 }, { 12808, 10, -4 }, { 21157, 10, -4 }, { -21179, 10, -4 }, { -12766, 10, -4 }, { 24057, 10, -4 }, { -24045, 10, -4 }, { 41939, 10, -4 }, { -36475, 10, -4 }, { 3616, 10, -3 }, { -41619, 10, -4 }, { 64503, 10, -4 }, { -59296, 10, -4 }, { 58991, 10, -4 }, { -64201, 10, -4 } }, y { { -22989, 10, -4 }, { 7677, 10, -4 }, { 7652, 10, -4 }, { 17167, 10, -4 }, { 9036, 10, -4 }, { 9008, 10, -4 }, { -3941, 10, -4 }, { -3953, 10, -4 }, { -11397, 10, -4 }, { -9166, 10, -4 }, { -9172, 10, -4 }, { -3342, 10, -4 }, { -3354, 10, -4 }, { -6948, 10, -4 }, { 5322, 10, -4 }, { 567, 10, -3 }, { -6632, 10, -4 }, { -1175, 10, -4 }, { 10539, 10, -4 }, { 10878, 10, -4 }, { -881, 10, -4 }, { 2021, 10, -3 }, { 26343, 10, -4 }, { 6853, 10, -4 }, { 15333, 10, -4 }, { 15289, 10, -4 }, { 6808, 10, -4 }, { -18524, 10, -4 }, { -18506, 10, -4 }, { -13993, 10, -4 }, { 8048, 10, -4 }, { 8658, 10, -4 }, { -13412, 10, -4 }, { -3604, 10, -4 }, { 17405, 10, -4 }, { 17997, 10, -4 }, { -3062, 10, -4 } }, z { { 557, 10, -3 }, { -572, 10, -4 }, { -594, 10, -4 }, { -5464, 10, -4 }, { -8585, 10, -4 }, { -8626, 10, -4 }, { -1061, 10, -4 }, { -1073, 10, -4 }, { 1518, 10, -4 }, { 3762, 10, -4 }, { 3763, 10, -4 }, { 2266, 10, -4 }, { 2257, 10, -4 }, { -8541, 10, -4 }, { 11894, 10, -4 }, { 1168, 10, -3 }, { -8779, 10, -4 }, { -9503, 10, -4 }, { 10011, 10, -4 }, { 9814, 10, -4 }, { -9737, 10, -4 }, { 5083, 10, -4 }, { -11462, 10, -4 }, { -19338, 10, -4 }, { -6383, 10, -4 }, { -6459, 10, -4 }, { -19375, 10, -4 }, { 9308, 10, -4 }, { 9352, 10, -4 }, { -16057, 10, -4 }, { 20636, 10, -4 }, { 20241, 10, -4 }, { -16472, 10, -4 }, { -17757, 10, -4 }, { 17223, 10, -4 }, { 16859, 10, -4 }, { -18164, 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 "005BD7B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61109, 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 { 30448, 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 { "10906281 52 18114761368224687607", "11045977 3 17988922314039172298", "11089746 13 18131349717586060032", "11646440 116 18340217349067175225", "11796584 16 14996281409702866449", "12011746 2 18410293618661418216", "12107183 9 16767911112415271187", "12166972 35 14189570862159001851", "12236239 1 18131911551143474311", "12507557 5 18259989292966080249", "12516196 113 18409448098367238181", "12616971 3 16009032825789577158", "12788726 201 17458900448953145560", "13533116 47 18040990688638954482", "14251764 18 17312823784489875249", "14528608 73 17989484130147841162", "14933364 13 17561367283414194321", "15048467 5 18202282502396212985", "15142383 8 15647042759664465430", "15183329 4 16630252437179941322", "15788980 27 15554445197714207629", "17834072 33 17060617806487781134", "17980427 23 17775575243156610993", "19489759 90 17132117935799269689", "21150785 3 17632291302617913999", "21236236 1 18261672558968563077", "21298829 104 18338235943700353813", "21641784 216 17459202793270634372", "21792934 111 18115573860395013160", "221357 26 17846782889031000752", "22224240 67 18187366536919147099", "23402539 116 17132112438014433365", "23536379 177 16988846063998225422", "23559900 14 17489297633608821035", "23569914 2 16553635082248917176", "23569943 247 18125165930985392162", "23845131 108 17328016573553586748", "26918003 58 16153709825483280673", "300161 21 18409726253444959739", "314173 85 18260550021614749317", "34797466 226 16702306784111933821", "34934 24 18260260858667879171", "4072396 5 17821718421178177082", "4073 2 18271806878053884750", "4340502 62 15068621582782328944", "4463277 17 18261112967257125692", "5104073 3 17750803331411893792", "542803 24 17703789215003837907", "6328613 192 18336271253264249244", "7226269 152 17530683208344610049", "7495541 125 15285650914297355509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 1591, 10, -2 }, { 143, 10, -2 }, { 112, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { -2, 10, -2 }, { -361, 10, -2 }, { -17, 10, -2 }, { 4, 10, -2 }, { -13, 10, -2 }, { -5, 10, -2 }, { -15, 10, -2 }, { 1, 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 { 904076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2242, 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 "2010.05.05" }, 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 -0.57", "10 -0.18", "11 -0.18", "12 0.03", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 -0.62", "20 0.16", "21 0.16", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "5 0.14", "6 0.14", "7 -0.12", "8 -0.12", "9 0.54" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 2 12 14 16 18 20 rings", "6 3 13 15 17 19 21 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }