PC-Compounds ::= { { id { id cid 2998938 }, 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 { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 6, 7, 6, 8, 23, 7, 13, 25, 6, 9, 11, 10, 9, 12, 14, 11, 24, 15, 16, 26, 18, 19, 17, 27, 28, 29, 30, 17, 31, 32, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2085, 10, -4 }, { -25862, 10, -4 }, { 1483, 10, -3 }, { -13283, 10, -4 }, { -3822, 10, -4 }, { -13256, 10, -4 }, { 11059, 10, -4 }, { -34606, 10, -4 }, { -26512, 10, -4 }, { 18265, 10, -4 }, { 8586, 10, -4 }, { -48479, 10, -4 }, { 2738, 10, -3 }, { -32439, 10, -4 }, { 10822, 10, -4 }, { -54209, 10, -4 }, { -46349, 10, -4 }, { 31724, 10, -4 }, { 35063, 10, -4 }, { 44008, 10, -4 }, { 47345, 10, -4 }, { 51818, 10, -4 }, { -28335, 10, -4 }, { 28963, 10, -4 }, { 7905, 10, -4 }, { -54556, 10, -4 }, { -26419, 10, -4 }, { 5527, 10, -4 }, { 724, 10, -3 }, { 21458, 10, -4 }, { -64987, 10, -4 }, { -51092, 10, -4 }, { 25712, 10, -4 }, { 31714, 10, -4 }, { 47492, 10, -4 }, { 5341, 10, -3 }, { 61378, 10, -4 } }, y { { 13913, 10, -4 }, { 11133, 10, -4 }, { -2569, 10, -4 }, { -7016, 10, -4 }, { 27246, 10, -4 }, { 6095, 10, -4 }, { 10329, 10, -4 }, { 571, 10, -4 }, { -10643, 10, -4 }, { 22023, 10, -4 }, { 32107, 10, -4 }, { -116, 10, -4 }, { -8808, 10, -4 }, { -2338, 10, -3 }, { 4664, 10, -3 }, { -12872, 10, -4 }, { -2431, 10, -3 }, { -19089, 10, -4 }, { -4501, 10, -4 }, { -25193, 10, -4 }, { -10607, 10, -4 }, { -20953, 10, -4 }, { 20898, 10, -4 }, { 2315, 10, -3 }, { -9371, 10, -4 }, { 8776, 10, -4 }, { -32327, 10, -4 }, { 51816, 10, -4 }, { 5059, 10, -3 }, { 4909, 10, -3 }, { -13895, 10, -4 }, { -34088, 10, -4 }, { -22454, 10, -4 }, { 3424, 10, -4 }, { -33249, 10, -4 }, { -7332, 10, -4 }, { -25713, 10, -4 } }, z { { 1118, 10, -4 }, { -1069, 10, -4 }, { 3968, 10, -4 }, { 1464, 10, -4 }, { 1, 10, -3 }, { 548, 10, -4 }, { 2684, 10, -4 }, { -1204, 10, -4 }, { 393, 10, -4 }, { 2585, 10, -4 }, { 91, 10, -3 }, { -2544, 10, -4 }, { 1377, 10, -4 }, { 691, 10, -4 }, { 116, 10, -4 }, { -2223, 10, -4 }, { -635, 10, -4 }, { 9621, 10, -4 }, { -9347, 10, -4 }, { 7086, 10, -4 }, { -11882, 10, -4 }, { -3666, 10, -4 }, { -2002, 10, -4 }, { 3624, 10, -4 }, { 7041, 10, -4 }, { -3776, 10, -4 }, { 1921, 10, -4 }, { 8182, 10, -4 }, { -9446, 10, -4 }, { 979, 10, -4 }, { -323, 10, -3 }, { -424, 10, -4 }, { 18022, 10, -4 }, { -15977, 10, -4 }, { 13483, 10, -4 }, { -20275, 10, -4 }, { -5645, 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 "002DC29A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541289, 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 { 4578, 10, -2 } }, { 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 18410854339210457778", "10622 236 17557403682074255263", "1100329 8 18268432339434795649", "11045515 52 18114747031935655460", "11056379 131 18051700936836153046", "11265709 11 18411421670130715376", "11578080 2 17749931311612576844", "12107183 9 18342187622760025321", "12363563 72 18412269410812704974", "12516196 113 18411698781605477370", "12553582 1 18337948995906179330", "12596602 18 13686003298434525279", "12633257 1 18342469123153215083", "12788726 201 18045219345443897338", "12839892 36 17619609719881154760", "12841375 25 18411699881011298276", "12969540 37 18263358264727740574", "13009979 54 17988376909296499161", "13140716 1 18270677563231213272", "13533116 47 18126284375582395603", "13631057 29 18338801096902984342", "138480 1 18410572928758632760", "13955234 65 18053104205246097265", "14251757 5 18190458247267552069", "14767858 380 18261691354298669662", "14790565 3 17547011827716856745", "14866123 147 18125161524759422545", "15042514 8 18123471583434068192", "15342816 4 18410864235326811030", "15352361 1 18411418392997133694", "15927050 60 17764874984419566918", "17492 89 18195244640832930507", "1813 80 18272942600202156788", "18222031 100 18201996625067727703", "20286276 3 18265054824597587171", "20374829 77 18410854334978988803", "20388580 30 18411422838446313308", "20403669 9 18342460322232755279", "20567600 70 18336541716013105610", "20645477 70 18266454506925623015", "20693207 138 18041553758634831087", "20832881 197 18334012779160576339", "21033648 29 16987986207372386403", "21120745 212 18128554699289919992", "21250096 35 18409729543210644838", "221490 88 18191592049845394083", "22182313 1 18266154236787474876", "22950370 63 18410862027260050274", "23366157 5 18116430538692897061", "23559900 14 18339353171608510409", "23566358 27 18123748913978166295", "3004659 81 18113618950433384830", "3091708 16 9355628451192089000", "314173 41 18411141346126281126", "335352 9 18411135793614373349", "3421961 26 18340766039317567328", "4409770 3 17901378992320583109", "46194498 28 17458625687120446053", "463206 1 18334014986225971851", "465052 167 18343308088763572647", "5104073 3 18200881781287563187", "5486654 36 18337123310508957091", "59755656 215 18194683898149723748", "6669772 16 17837220642494682804", "6823239 73 18411129260272842666", "7164475 11 18119532038305270310", "7364860 26 18196371635302104585", "77188 2 18411698777342587332", "7970288 3 18411698747088230638", "8863177 126 17970361510487385923", "9709674 26 18192148424541579771", "9841814 1 18261662770479165208", "9981440 41 17472973381924052537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42784, 10, -2 }, { 1112, 10, -2 }, { 432, 10, -2 }, { 8, 10, -1 }, { 354, 10, -2 }, { 527, 10, -2 }, { 6, 10, -2 }, { -1194, 10, -2 }, { 167, 10, -2 }, { -248, 10, -2 }, { -39, 10, -2 }, { -74, 10, -2 }, { -26, 10, -2 }, { -11, 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 { 957056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2255, 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, 6, 4, 10, 11, 9, 3, 5, 8, 7, 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 { "34", "1 0.65", "10 -0.15", "11 0.11", "12 -0.15", "13 0.1", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "3 -0.58", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.71", "6 0.11", "7 -0.07", "8 -0.15", "9 0.23" } }, { 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 { 3, 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 { "9", "1 2 donor", "1 3 cation", "1 3 donor", "1 5 acceptor", "4 1 2 4 6 cation", "5 1 5 7 10 11 rings", "5 2 4 6 8 9 rings", "6 13 18 19 20 21 22 rings", "6 8 9 12 14 16 17 rings" } } }, count { heavy-atom 22, 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 3 } } }