PC-Compounds ::= { { id { id cid 772123 }, 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, 39, 40, 41, 42, 43 }, element { s, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 2, 3, 5, 11, 15, 21, 6, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 10, 29, 30, 31, 32, 12, 13, 14, 17, 16, 33, 15, 18, 16, 34, 19, 35, 20, 36, 20, 37, 38, 22, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43 }, conformers { { x { { 17399, 10, -4 }, { 18329, 10, -4 }, { 19308, 10, -4 }, { -34966, 10, -4 }, { 27751, 10, -4 }, { 26662, 10, -4 }, { 27983, 10, -4 }, { 38546, 10, -4 }, { 39878, 10, -4 }, { 39572, 10, -4 }, { 1709, 10, -4 }, { -543, 10, -3 }, { -3305, 10, -4 }, { -17962, 10, -4 }, { -22922, 10, -4 }, { -15629, 10, -4 }, { -471, 10, -4 }, { -25167, 10, -4 }, { -7763, 10, -4 }, { -20088, 10, -4 }, { -44865, 10, -4 }, { -58572, 10, -4 }, { 1744, 10, -3 }, { 26713, 10, -4 }, { 29194, 10, -4 }, { 18773, 10, -4 }, { 37598, 10, -4 }, { 47801, 10, -4 }, { 49208, 10, -4 }, { 39871, 10, -4 }, { 48605, 10, -4 }, { 31005, 10, -4 }, { 2118, 10, -4 }, { -19381, 10, -4 }, { 9108, 10, -4 }, { -34823, 10, -4 }, { -3765, 10, -4 }, { -25741, 10, -4 }, { -43965, 10, -4 }, { -43594, 10, -4 }, { -66439, 10, -4 }, { -59564, 10, -4 }, { -60103, 10, -4 } }, y { { 1662, 10, -4 }, { -11774, 10, -4 }, { 13191, 10, -4 }, { 10113, 10, -4 }, { 304, 10, -3 }, { 15864, 10, -4 }, { -8822, 10, -4 }, { 17249, 10, -4 }, { -7786, 10, -4 }, { 5277, 10, -4 }, { 3285, 10, -4 }, { -772, 10, -3 }, { 1622, 10, -3 }, { -5561, 10, -4 }, { 7533, 10, -4 }, { 18344, 10, -4 }, { -20814, 10, -4 }, { -16559, 10, -4 }, { -31624, 10, -4 }, { -29501, 10, -4 }, { 16443, 10, -4 }, { 11939, 10, -4 }, { 16094, 10, -4 }, { 24358, 10, -4 }, { -18023, 10, -4 }, { -9351, 10, -4 }, { 26475, 10, -4 }, { 18051, 10, -4 }, { -8304, 10, -4 }, { -16287, 10, -4 }, { 6131, 10, -4 }, { 5238, 10, -4 }, { 24867, 10, -4 }, { 28501, 10, -4 }, { -23881, 10, -4 }, { -15248, 10, -4 }, { -41698, 10, -4 }, { -37918, 10, -4 }, { 27301, 10, -4 }, { 13863, 10, -4 }, { 16717, 10, -4 }, { 1072, 10, -4 }, { 14382, 10, -4 } }, z { { -16918, 10, -4 }, { -22203, 10, -4 }, { -25448, 10, -4 }, { 9103, 10, -4 }, { -3327, 10, -4 }, { 4237, 10, -4 }, { 5732, 10, -4 }, { 13696, 10, -4 }, { 15222, 10, -4 }, { 23106, 10, -4 }, { -8998, 10, -4 }, { -4096, 10, -4 }, { -7863, 10, -4 }, { 2113, 10, -4 }, { 3204, 10, -4 }, { -1756, 10, -4 }, { -5187, 10, -4 }, { 7049, 10, -4 }, { -227, 10, -4 }, { 5879, 10, -4 }, { 1048, 10, -4 }, { 5633, 10, -4 }, { 10128, 10, -4 }, { -2667, 10, -4 }, { -49, 10, -4 }, { 1161, 10, -3 }, { 1953, 10, -3 }, { 7857, 10, -4 }, { 9471, 10, -4 }, { 22135, 10, -4 }, { 29247, 10, -4 }, { 29955, 10, -4 }, { -11571, 10, -4 }, { -838, 10, -4 }, { -895, 10, -3 }, { 11882, 10, -4 }, { -975, 10, -4 }, { 9772, 10, -4 }, { 2171, 10, -4 }, { -9541, 10, -4 }, { -271, 10, -4 }, { 4706, 10, -4 }, { 16196, 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 "000BC81B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587064, 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 { 30492, 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 { "10366900 7 17631468807770085996", "11578080 2 16915126098774094515", "11582403 64 17702080518205350405", "11725454 13 17631998780816753113", "12403259 327 18343290466681127064", "12422481 6 17604707747438882005", "12553582 1 17760948628365409367", "12633257 1 18339063935578521024", "12788726 201 17829065538585700435", "12839892 36 18261111855646696723", "13083527 12 17621870320293715167", "13140716 1 18334861623274594939", "14178342 30 18261954166767291978", "14787075 74 17989196054423750777", "15295992 7 17703208699008593160", "16752209 62 18265069096378578447", "16945 1 18190762855043061879", "17349148 13 18114466674024624029", "173720 79 18113899390633765371", "17980427 23 18340475785333148340", "1813 80 16660355962005583946", "18981168 100 17130729299615461890", "20361792 2 15791997975198850734", "212916 134 18412260623557323073", "21421861 104 17755877659357520771", "21618674 25 17704066296118397465", "21731516 1 16081074979551457514", "21756936 100 17698144490708048504", "22149856 69 18195836028476261665", "23419403 2 16956169497929209839", "23526113 38 17557454022968251422", "23557571 272 18199760291473388710", "23559900 14 18270418134373913076", "23622692 88 18113896035694458502", "25222932 49 16086207577287476041", "2748010 2 18194714564400664767", "394222 165 17388288802921084188", "4072396 5 18040999488958053281", "427121 178 18271807873973997035", "4340502 62 18342459202052879721", "465052 167 17241343386442832505", "474 4 17561360673291039168", "495365 180 17560805398544045302", "58807428 26 18335134259324772235", "70251023 43 15624843547033060005", "7097593 13 18261097600486470576", "84936 182 17910403788282929257", "90316 7 18114453539371334052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43401, 10, -2 }, { 826, 10, -2 }, { 287, 10, -2 }, { 181, 10, -2 }, { 447, 10, -2 }, { 2, 10, 0 }, { -61, 10, -2 }, { -46, 10, -1 }, { 497, 10, -2 }, { 17, 10, -1 }, { 19, 10, -2 }, { -234, 10, -2 }, { -31, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 914034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 { 2, 6, 25, 11, 16, 9, 27, 5, 1, 3, 12, 26, 22, 17, 15, 10, 19, 4, 24, 7, 21, 13, 23, 20, 14, 18, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.45", "11 -0.01", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.28", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.85", "6 0.36", "7 0.36" } }, { 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 { 52, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 11 12 13 14 15 16 rings", "6 12 14 17 18 19 20 rings", "6 5 6 7 8 9 10 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 1 } } }