PC-Compounds ::= { { id { id cid 1184632 }, 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 }, element { br, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 21, 17, 9, 10, 11, 16, 17, 37, 20, 22, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 13, 14, 33, 15, 34, 16, 35, 16, 36, 18, 19, 20, 21, 38, 39, 22, 40 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 73462, 10, -4 }, { 20295, 10, -4 }, { -42564, 10, -4 }, { 13252, 10, -4 }, { 52723, 10, -4 }, { -71254, 10, -4 }, { -647, 10, -2 }, { -61981, 10, -4 }, { -51019, 10, -4 }, { -48344, 10, -4 }, { -28636, 10, -4 }, { -2265, 10, -3 }, { -20221, 10, -4 }, { -8777, 10, -4 }, { -6347, 10, -4 }, { -624, 10, -4 }, { 22488, 10, -4 }, { 36696, 10, -4 }, { 46394, 10, -4 }, { 40017, 10, -4 }, { 59586, 10, -4 }, { 62202, 10, -4 }, { -80739, 10, -4 }, { -73558, 10, -4 }, { -71199, 10, -4 }, { -63538, 10, -4 }, { -60672, 10, -4 }, { -66546, 10, -4 }, { -52274, 10, -4 }, { -46428, 10, -4 }, { -41914, 10, -4 }, { -49348, 10, -4 }, { -28674, 10, -4 }, { -24478, 10, -4 }, { -4451, 10, -4 }, { -866, 10, -4 }, { 16508, 10, -4 }, { 4393, 10, -3 }, { 32951, 10, -4 }, { 72284, 10, -4 } }, y { { 17711, 10, -4 }, { 15258, 10, -4 }, { 161, 10, -4 }, { -5613, 10, -4 }, { -17804, 10, -4 }, { 31, 10, -2 }, { -7595, 10, -4 }, { 15108, 10, -4 }, { -11654, 10, -4 }, { 10999, 10, -4 }, { -1286, 10, -4 }, { -13233, 10, -4 }, { 9175, 10, -4 }, { -14666, 10, -4 }, { 7742, 10, -4 }, { -418, 10, -3 }, { 3984, 10, -4 }, { -124, 10, -4 }, { 9404, 10, -4 }, { -13386, 10, -4 }, { 5246, 10, -4 }, { -8348, 10, -4 }, { 6233, 10, -4 }, { -1022, 10, -4 }, { -16395, 10, -4 }, { -3749, 10, -4 }, { 19861, 10, -4 }, { 22561, 10, -4 }, { -17031, 10, -4 }, { -18532, 10, -4 }, { 19873, 10, -4 }, { 7608, 10, -4 }, { -21567, 10, -4 }, { 18507, 10, -4 }, { -24001, 10, -4 }, { 16358, 10, -4 }, { -1443, 10, -3 }, { 19975, 10, -4 }, { -2138, 10, -3 }, { -12246, 10, -4 } }, z { { 4414, 10, -4 }, { -7381, 10, -4 }, { 143, 10, -4 }, { 857, 10, -4 }, { -666, 10, -4 }, { 1276, 10, -4 }, { -7375, 10, -4 }, { 271, 10, -3 }, { -1913, 10, -4 }, { 8218, 10, -4 }, { 313, 10, -4 }, { 4756, 10, -4 }, { -3945, 10, -4 }, { 4936, 10, -4 }, { -3766, 10, -4 }, { 674, 10, -4 }, { -3091, 10, -4 }, { -1533, 10, -4 }, { 375, 10, -4 }, { -2011, 10, -4 }, { 18, 10, -2 }, { 1208, 10, -4 }, { -3221, 10, -4 }, { 11174, 10, -4 }, { -7981, 10, -4 }, { -17588, 10, -4 }, { -7094, 10, -4 }, { 9317, 10, -4 }, { 7568, 10, -4 }, { -9122, 10, -4 }, { 8347, 10, -4 }, { 18606, 10, -4 }, { 8284, 10, -4 }, { -7571, 10, -4 }, { 8449, 10, -4 }, { -7268, 10, -4 }, { 4701, 10, -4 }, { 832, 10, -4 }, { -3901, 10, -4 }, { 2242, 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 "0012137800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731328, 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 { 40596, 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 { "10 15 17821727265280938184", "10595046 47 18273496749593567075", "10835480 77 18336826506709849776", "11315181 36 18131351921737797617", "11524674 6 16271923827103103847", "11719270 70 17418093183227088326", "12091667 2 18272652359835524107", "12166972 35 18342177782062093721", "12236239 1 18343582932220561407", "12516196 113 18413670218897036360", "12616971 3 15792017821921433550", "13167372 99 18342178821401682336", "13533116 47 18201438039444741706", "14170010 4 18334013908816245676", "14251732 16 18343581871516496690", "14251764 18 18410011052741986868", "14849402 71 18271810180377677985", "14933364 13 18343021090310771233", "15183329 4 18408605837900000930", "15461852 350 17846499283085548479", "15716309 27 18201998824428378983", "16120349 18 18338230565841987148", "17093844 174 18040151830102046921", "19141452 34 18335140920718827718", "19489759 90 17775287149639812051", "20157964 124 18343866611122201878", "20281389 69 18334012778633328088", "21130935 74 18412263921976792002", "21150785 3 16630526258277114361", "21236236 1 18337108969719111493", "21267235 1 18334581201034285670", "220451 1 15195566796994011189", "22224240 67 18409162247404025554", "23402539 116 18342454838039007493", "23536379 177 18273496754120681899", "23559900 14 18339356482648806017", "300161 21 18272932743600475690", "3004659 81 18260551108947940966", "335352 9 18261114083948616343", "34797466 226 17560807658556926300", "3545911 37 18408604773423149772", "397830 11 15503522497795640861", "4073 2 18187650258079688930", "4340502 62 15285357314970866514", "4463277 17 18410573976651323761", "5104073 3 18334016120565979330", "59755656 215 17822572720190915915", "59755656 520 17821727248074877515", "9996256 80 18412261714326002685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43788, 10, -2 }, { 2119, 10, -2 }, { 17, 10, -1 }, { 75, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -454, 10, -2 }, { -116, 10, -2 }, { 99, 10, -2 }, { -11, 10, -2 }, { -22, 10, -2 }, { -6, 10, -2 }, { -15, 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 { 923113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2498, 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 "2010.05.05" }, value ivec { 1, 10, 4, 9, 7, 12, 6, 2, 11, 8, 3, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 0.37", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.12", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 0.16", "21 0.11", "22 0.16", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.62", "9 0.37" } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 11 12 13 14 15 16 rings", "6 3 6 7 8 9 10 rings", "6 5 18 19 20 21 22 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 2 } } }