PC-Compounds ::= { { id { id cid 10614 }, 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 }, element { c, 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, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 2, 3, 4, 20, 5, 8, 6, 9, 7, 10, 11, 21, 12, 22, 13, 23, 14, 24, 15, 25, 16, 26, 17, 27, 18, 28, 19, 29, 17, 30, 18, 31, 19, 32, 33, 34, 35 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 318, 10, -4 }, { 14788, 10, -4 }, { -8165, 10, -4 }, { -6681, 10, -4 }, { 24369, 10, -4 }, { -8472, 10, -4 }, { -16407, 10, -4 }, { 1874, 10, -3 }, { -14924, 10, -4 }, { -2789, 10, -4 }, { 37901, 10, -4 }, { -16125, 10, -4 }, { -22729, 10, -4 }, { 3227, 10, -3 }, { -22579, 10, -4 }, { -9108, 10, -4 }, { 41851, 10, -4 }, { -23179, 10, -4 }, { -19078, 10, -4 }, { 209, 10, -4 }, { 21453, 10, -4 }, { -2984, 10, -4 }, { -19312, 10, -4 }, { 11605, 10, -4 }, { -1452, 10, -3 }, { 4804, 10, -4 }, { 45361, 10, -4 }, { -16584, 10, -4 }, { -30499, 10, -4 }, { 35349, 10, -4 }, { -28036, 10, -4 }, { -6294, 10, -4 }, { 52386, 10, -4 }, { -29127, 10, -4 }, { -24008, 10, -4 } }, y { { -33, 10, -4 }, { -863, 10, -4 }, { -12402, 10, -4 }, { 1325, 10, -3 }, { 4615, 10, -4 }, { -22881, 10, -4 }, { 17935, 10, -4 }, { -7112, 10, -4 }, { -12229, 10, -4 }, { 19626, 10, -4 }, { 3842, 10, -4 }, { -34048, 10, -4 }, { 2992, 10, -3 }, { -7886, 10, -4 }, { -23394, 10, -4 }, { 31613, 10, -4 }, { -2407, 10, -4 }, { -34305, 10, -4 }, { 3676, 10, -3 }, { -13, 10, -4 }, { 9544, 10, -4 }, { -22762, 10, -4 }, { 12654, 10, -4 }, { -11365, 10, -4 }, { -4012, 10, -4 }, { 15831, 10, -4 }, { 8116, 10, -4 }, { -42548, 10, -4 }, { 33923, 10, -4 }, { -1272, 10, -3 }, { -23618, 10, -4 }, { 36924, 10, -4 }, { -2998, 10, -4 }, { -43005, 10, -4 }, { 46087, 10, -4 } }, z { { 6524, 10, -4 }, { 3001, 10, -4 }, { 2804, 10, -4 }, { 2859, 10, -4 }, { 11531, 10, -4 }, { 11604, 10, -4 }, { 11274, 10, -4 }, { -8827, 10, -4 }, { -9098, 10, -4 }, { -8609, 10, -4 }, { 8235, 10, -4 }, { 8243, 10, -4 }, { 7965, 10, -4 }, { -12123, 10, -4 }, { -12457, 10, -4 }, { -11917, 10, -4 }, { -3592, 10, -4 }, { -3787, 10, -4 }, { -363, 10, -3 }, { 17563, 10, -4 }, { 20768, 10, -4 }, { 20964, 10, -4 }, { 20297, 10, -4 }, { -15805, 10, -4 }, { -16145, 10, -4 }, { -15337, 10, -4 }, { 14872, 10, -4 }, { 14989, 10, -4 }, { 14412, 10, -4 }, { -21349, 10, -4 }, { -21846, 10, -4 }, { -20964, 10, -4 }, { -6165, 10, -4 }, { -641, 10, -3 }, { -6212, 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 "0000297600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 648874, 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 { 15223, 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 { "1 1 17616816526602060724", "10165383 225 17835546846040811228", "11101153 10 15601467624779681415", "11322862 65 18198072390811251998", "11578080 2 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18049446932992114322", "22112679 90 18120682341504099760", "23114952 82 17324351295875664543", "23419403 2 17401999824556834917", "23557571 272 18267011924961173540", "23558518 356 18334576871728285584", "23559900 14 18045195354310346242", "238 59 17399222058911298669", "25 1 17698446520770086904", "2748010 2 18053647355162484443", "350125 39 18049443643158214755", "3729539 64 17188437979344011254", "458136 41 17691422810205679809", "633830 44 17413029786046951920", "6442390 28 18196100936667274201", "7364860 26 17257650547946620475", "81228 2 18410574015232059737", "84936 31 17118878990581706211", "9925002 15 18263663903148637437", "9981440 41 16697464509581694624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39101, 10, -2 }, { 501, 10, -2 }, { 482, 10, -2 }, { 134, 10, -2 }, { 678, 10, -2 }, { 77, 10, -2 }, { -6, 10, -2 }, { -75, 10, -2 }, { -26, 10, -2 }, { -656, 10, -2 }, { -33, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 2, 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 { 860891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1973, 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, 3, 4 } } } } }, 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 0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.14", "21 0.15", "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 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.14", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "3", "6 2 5 8 11 14 17 rings", "6 3 6 9 12 15 18 rings", "6 4 7 10 13 16 19 rings" } } }, count { heavy-atom 19, 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 } } }