PC-Compounds ::= { { id { id cid 1473716 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 15, 34, 15, 6, 9, 10, 6, 13, 8, 8, 9, 11, 15, 22, 12, 14, 16, 17, 13, 23, 18, 24, 25, 26, 19, 27, 20, 28, 29, 30, 31, 21, 32, 21, 33 }, order { single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63435, 10, -4 }, { 12323, 10, -4 }, { -9007, 10, -4 }, { -17063, 10, -4 }, { -29611, 10, -4 }, { -17663, 10, -4 }, { 4012, 10, -4 }, { -4696, 10, -4 }, { -3801, 10, -4 }, { -28583, 10, -4 }, { 18346, 10, -4 }, { -40553, 10, -4 }, { -40329, 10, -4 }, { -27362, 10, -4 }, { -1214, 10, -4 }, { 25343, 10, -4 }, { 2532, 10, -3 }, { -53673, 10, -4 }, { 3928, 10, -3 }, { 39258, 10, -4 }, { 46239, 10, -4 }, { -1023, 10, -4 }, { -4999, 10, -3 }, { -21999, 10, -4 }, { -37166, 10, -4 }, { -21978, 10, -4 }, { 20075, 10, -4 }, { 20033, 10, -4 }, { -61979, 10, -4 }, { -54445, 10, -4 }, { -54394, 10, -4 }, { 44588, 10, -4 }, { 44548, 10, -4 }, { 14545, 10, -4 } }, y { { 4778, 10, -4 }, { -24619, 10, -4 }, { -322, 10, -2 }, { 10035, 10, -4 }, { -10413, 10, -4 }, { -3858, 10, -4 }, { 2487, 10, -4 }, { -8626, 10, -4 }, { 13815, 10, -4 }, { 17995, 10, -4 }, { 303, 10, -3 }, { 11903, 10, -4 }, { -3039, 10, -4 }, { 32943, 10, -4 }, { -22567, 10, -4 }, { 3301, 10, -4 }, { 3302, 10, -4 }, { -1007, 10, -3 }, { 3844, 10, -4 }, { 3844, 10, -4 }, { 4114, 10, -4 }, { 2428, 10, -3 }, { 17195, 10, -4 }, { 36382, 10, -4 }, { 37833, 10, -4 }, { 36377, 10, -4 }, { 3088, 10, -4 }, { 309, 10, -3 }, { -2968, 10, -4 }, { -16334, 10, -4 }, { -16422, 10, -4 }, { 4047, 10, -4 }, { 4047, 10, -4 }, { -34174, 10, -4 } }, z { { -31, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 14, 10, -4 }, { 3, 10, -4 }, { 12, 10, -4 }, { 27, 10, -4 }, { 13, 10, -4 }, { 28, 10, -4 }, { -3, 10, -4 }, { 13, 10, -4 }, { -17, 10, -4 }, { -16, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 12085, 10, -4 }, { -12074, 10, -4 }, { -22, 10, -4 }, { 12071, 10, -4 }, { -12089, 10, -4 }, { -15, 10, -4 }, { 29, 10, -4 }, { -29, 10, -4 }, { 8903, 10, -4 }, { -18, 10, -4 }, { -8901, 10, -4 }, { 21598, 10, -4 }, { -21576, 10, -4 }, { -82, 10, -4 }, { 8913, 10, -4 }, { -8899, 10, -4 }, { 21555, 10, -4 }, { -21583, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00167CB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 515599, 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 { 40772, 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 { "10411042 1 17834114525855769191", "10498660 4 18410573942360650981", "11578080 2 17097760267452812159", "11963148 33 18262794198495455027", "12107183 9 17539959586153311192", "12236239 1 17749105600023276928", "12390115 104 18200324225001013193", "12403259 415 18059848476432222240", "12788726 201 17536332658076227674", "12839892 36 18263910086294577035", "12916748 109 18410860970930074080", "13140716 1 18121782995951801499", "13862211 1 18338514261448535079", "14178342 30 18265050241503829745", "14787075 74 17916295203275319161", "14790565 3 18338811099523627321", "15042514 8 18265054819881139971", "15196674 1 18338798909799201638", "15536298 74 18269838622868647598", "16752209 62 18409164424140132801", "16945 1 18410575119439600647", "17349148 13 18113617897949541399", "17980427 23 17676215654044996917", "18186145 218 17846219929727911688", "19591789 44 18339924796821434758", "200 152 16081081593384628269", "20028762 73 17913774083770632527", "20510252 161 18344148081255592257", "20645477 70 14851868245813190616", "20691752 17 17314522430358508822", "21033648 29 17417797427362675616", "21267235 1 18336272322272625851", "21279426 13 18127415549524331790", "21501502 16 18193276295853845563", "21524375 3 18187085039923988296", "2297311 6 18343309175226572957", "2334 1 17690279734993236339", "23366157 5 17826236189897752475", "23402539 116 18341607148395673564", "23557571 272 18273219698955806868", "23558518 356 18044379327551013873", "23559900 14 17837203783951310934", "2748010 2 18266183829465124039", "283562 15 18412826867993422433", "2916195 48 18131061654462268568", "34797466 226 17987812929310939108", "34934 24 18339636734266595317", "350125 39 18266180526186958282", "43471831 8 18336262345275094139", "469060 322 18339099132978437057", "474229 33 18410012160849012331", "5104073 3 18265620883817083811", "5265222 85 18269283516749147742", "5486654 2 18411136961550143415", "58051976 378 18411138013426656669", "59755656 215 18411981343103542663", "633830 44 17989200421719896141", "69090 78 17561080340796513982", "7364860 26 17982448196328075063", "9981440 41 18261679185992032531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41234, 10, -2 }, { 1076, 10, -2 }, { 254, 10, -2 }, { 89, 10, -2 }, { 652, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { -226, 10, -2 }, { 1, 10, -2 }, { -278, 10, -2 }, { 0, 10, 0 }, { 95, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 901629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 226, 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 "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 { "28", "1 -0.18", "10 -0.17", "11 0.05", "12 -0.14", "13 0.37", "14 0.14", "15 0.81", "16 -0.15", "17 -0.15", "18 0.06", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.18", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.5", "4 0.33", "5 -0.58", "6 -0.03", "7 -0.05", "8 -0.09", "9 -0.3" } }, { 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 { 2, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 15 anion", "5 4 6 7 8 9 rings", "6 11 16 17 19 20 21 rings", "6 4 5 6 10 12 13 rings" } } }, count { heavy-atom 21, 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 1 } } }