PC-Compounds ::= { { id { id cid 45871427 }, 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 }, element { cl, s, f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 14, 7, 8, 18, 6, 8, 21, 7, 10, 11, 9, 13, 21, 14, 22, 15, 23, 13, 16, 17, 24, 15, 25, 18, 26, 19, 27, 20, 20, 28, 29 }, order { single, single, single, single, single, double, triple, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 13, rtop 12, rbottom 24, 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 }, conformers { { x { { 49612, 10, -4 }, { 9589, 10, -4 }, { -19246, 10, -4 }, { 5491, 10, -4 }, { -13859, 10, -4 }, { 17974, 10, -4 }, { 21979, 10, -4 }, { 221, 10, -4 }, { -12417, 10, -4 }, { 2668, 10, -3 }, { 34352, 10, -4 }, { -25976, 10, -4 }, { -24514, 10, -4 }, { 39014, 10, -4 }, { 42779, 10, -4 }, { -21838, 10, -4 }, { -315, 10, -2 }, { -23223, 10, -4 }, { -32888, 10, -4 }, { -28748, 10, -4 }, { -13481, 10, -4 }, { 23696, 10, -4 }, { 37357, 10, -4 }, { -33797, 10, -4 }, { 52378, 10, -4 }, { -17631, 10, -4 }, { -34763, 10, -4 }, { -37187, 10, -4 }, { -29823, 10, -4 } }, y { { -21511, 10, -4 }, { 17415, 10, -4 }, { -29029, 10, -4 }, { 5599, 10, -4 }, { 46281, 10, -4 }, { 1512, 10, -4 }, { 6944, 10, -4 }, { 13917, 10, -4 }, { 20126, 10, -4 }, { -7414, 10, -4 }, { 3766, 10, -4 }, { -1136, 10, -4 }, { 13488, 10, -4 }, { -1062, 10, -3 }, { -5092, 10, -4 }, { -8285, 10, -4 }, { -7862, 10, -4 }, { -22161, 10, -4 }, { -21737, 10, -4 }, { -28887, 10, -4 }, { 34684, 10, -4 }, { -11715, 10, -4 }, { 8045, 10, -4 }, { 19031, 10, -4 }, { -759, 10, -3 }, { -3246, 10, -4 }, { -2424, 10, -4 }, { -26976, 10, -4 }, { -3969, 10, -3 } }, z { { 1347, 10, -3 }, { -13607, 10, -4 }, { -20268, 10, -4 }, { 895, 10, -3 }, { 2078, 10, -4 }, { 4484, 10, -4 }, { -7762, 10, -4 }, { 269, 10, -4 }, { 1473, 10, -4 }, { 11109, 10, -4 }, { -13591, 10, -4 }, { 2101, 10, -4 }, { 2459, 10, -4 }, { 5362, 10, -4 }, { -6828, 10, -4 }, { -9139, 10, -4 }, { 13002, 10, -4 }, { -9479, 10, -4 }, { 12661, 10, -4 }, { 1423, 10, -4 }, { 1832, 10, -4 }, { 20635, 10, -4 }, { -23105, 10, -4 }, { 3697, 10, -4 }, { -11295, 10, -4 }, { -17804, 10, -4 }, { 21834, 10, -4 }, { 21148, 10, -4 }, { 1156, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BBF14300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 51899, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25443, 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 { "10616163 171 18337115562103501218", "11578080 2 18115848841133993556", "12403259 327 15410076074061092887", "12500047 106 18053090727876059920", "12523318 42 18269256986113538458", "12553582 1 18339647865977937687", "12633257 1 17203613721754720986", "12714826 92 18201727227786784864", "12788726 201 18336279958761700432", "13004483 165 18411693301179624561", "13140716 1 18410857685185251377", "13583140 156 17773854447402764314", "13911987 19 17101743020775949796", "14787075 74 17975987784279600124", "14844126 61 18339909429639349330", "15042514 8 18337397050191558033", "15375462 189 18193006030267010823", "16752209 62 18266728104795331569", "20291156 8 18335989777870293879", "20554085 129 17263529159832282953", "21452121 199 18265607869713086072", "21634736 98 18261683674343398724", "21731516 1 18267585899889902407", "2255824 54 17476084995625198957", "23419403 2 14147528879366811825", "23559900 14 18411411787991540992", "23598288 3 18334863779406115229", "23728640 28 18266454313467387739", "5364581 5 18198314378819019456", "7970288 3 18263364844486757066", "90316 7 18341901813570462097", "90525 40 18119533137178704961", "9953998 17 18194380231799402706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42065, 10, -2 }, { 784, 10, -2 }, { 415, 10, -2 }, { 145, 10, -2 }, { 807, 10, -2 }, { 29, 10, -1 }, { -36, 10, -2 }, { -629, 10, -2 }, { 147, 10, -2 }, { -401, 10, -2 }, { 17, 10, -2 }, { 16, 10, -2 }, { -74, 10, -2 }, { -159, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 904661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 235, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 14, 7, 19, 15, 11, 17, 13, 20, 16, 22, 12, 3, 5, 21, 4, 2, 10, 9, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "4 -0.57", "5 -0.56", "6 0.23", "7 0.04", "8 0.33", "9 0.11" } }, { 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 { "5", "1 4 acceptor", "1 5 acceptor", "5 2 4 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 21, 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 } } }