PC-Compounds ::= { { id { id cid 33488 }, 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 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17 }, aid2 { 19, 5, 5, 7, 8, 20, 13, 18, 19, 9, 10, 11, 12, 14, 21, 15, 22, 16, 23, 17, 24, 14, 15, 25, 26, 18, 27, 18, 28 }, order { double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -5903, 10, -3 }, { 60906, 10, -4 }, { 51694, 10, -4 }, { 582, 10, -4 }, { 5086, 10, -3 }, { -51473, 10, -4 }, { 13181, 10, -4 }, { -12532, 10, -4 }, { 24507, 10, -4 }, { 14367, 10, -4 }, { -14785, 10, -4 }, { -23248, 10, -4 }, { 38157, 10, -4 }, { 36986, 10, -4 }, { 26846, 10, -4 }, { -27754, 10, -4 }, { -36215, 10, -4 }, { -38468, 10, -4 }, { -5458, 10, -3 }, { 1017, 10, -4 }, { 23721, 10, -4 }, { 5767, 10, -4 }, { -6661, 10, -4 }, { -2162, 10, -3 }, { 45577, 10, -4 }, { 27387, 10, -4 }, { -294, 10, -2 }, { -4449, 10, -3 } }, y { { -24297, 10, -4 }, { -2354, 10, -4 }, { -21754, 10, -4 }, { 15431, 10, -4 }, { -9371, 10, -4 }, { -2577, 10, -4 }, { 9217, 10, -4 }, { 10891, 10, -4 }, { 16805, 10, -4 }, { -4546, 10, -4 }, { 1129, 10, -4 }, { 16165, 10, -4 }, { -3105, 10, -4 }, { 10649, 10, -4 }, { -10702, 10, -4 }, { -3358, 10, -4 }, { 11677, 10, -4 }, { 1915, 10, -4 }, { -11815, 10, -4 }, { 25083, 10, -4 }, { 27529, 10, -4 }, { -10675, 10, -4 }, { -2992, 10, -4 }, { 23772, 10, -4 }, { 16883, 10, -4 }, { -21429, 10, -4 }, { -10917, 10, -4 }, { 15873, 10, -4 } }, z { { 8777, 10, -4 }, { -3339, 10, -4 }, { 1212, 10, -4 }, { 3287, 10, -4 }, { -64, 10, -3 }, { -6743, 10, -4 }, { 2305, 10, -4 }, { 76, 10, -3 }, { -683, 10, -4 }, { 4316, 10, -4 }, { -8947, 10, -4 }, { 7966, 10, -4 }, { 354, 10, -4 }, { -166, 10, -3 }, { 3342, 10, -4 }, { -11447, 10, -4 }, { 5466, 10, -4 }, { -4241, 10, -4 }, { -84, 10, -4 }, { 6439, 10, -4 }, { -2283, 10, -4 }, { 6874, 10, -4 }, { -14868, 10, -4 }, { 15559, 10, -4 }, { -4007, 10, -4 }, { 502, 10, -3 }, { -19083, 10, -4 }, { 1113, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000082D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705011, 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 { 45757, 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 15646768994270426685", "11045515 52 18040431101550298597", "117890 112 10663828476899344763", "12236239 1 18342739598259874704", "12596602 18 16630242623417573067", "12633257 1 16056596599279208085", "12916754 54 18335420179698278333", "13073987 5 18272089404975634920", "13103583 49 17844829151574170371", "13167823 11 18413667997992600037", "13288520 33 18341894074065865997", "13551218 46 17846218817368558983", "13740256 8 18409449210948117763", "13955234 65 18127967723015002216", "14123255 352 9151178649295020163", "14123256 34 18341621412077418110", "14341114 176 18341614853661980311", "14350574 20 18334013908240979220", "14455015 7 18410012160985961027", "14576447 43 18335699417170581418", "15188451 53 15338539653435840765", "15196674 1 18413106151877539265", "15238133 3 13398637194219455347", "1813 80 18336557014781624924", "18335252 98 18116720801204064667", "193927 3 18272097088666436791", "19784866 240 18333735728005364205", "200 152 18413386523031752753", "20157964 124 9006791881963037721", "20645477 70 18333729122298215916", "21150785 3 17603591859016144062", "21267235 1 18342745121460840174", "2297311 6 17418100892830338924", "23402539 116 18337951190893047196", "23559900 14 18335693988379781833", "2767999 5 11025794314543857879", "2871803 45 18187077347532170089", "3004659 81 18259979392633946185", "312423 11 18341905098941394929", "314194 84 18201432614542110367", "351380 3 18343578538358364926", "4214541 1 18342174423634895281", "465052 167 18342742943912603271", "5104073 3 18131069324735659625", "559249 180 18270677550467188629", "59682541 35 18342727551888998920", "7970288 3 18264765467976821002", "8863177 126 18266462194891190035", "9981440 41 17476345575850357040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36818, 10, -2 }, { 1433, 10, -2 }, { 204, 10, -2 }, { 88, 10, -2 }, { 47, 10, -2 }, { 63, 10, -2 }, { 6, 10, -2 }, { 939, 10, -2 }, { -14, 10, -2 }, { -57, 10, -2 }, { -51, 10, -2 }, { -78, 10, -2 }, { 2, 10, -2 }, { 28, 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 { 78335, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 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 "2012.02.08" }, value ivec { 1, 15, 2, 4, 3, 14, 11, 5, 7, 6, 8, 9, 13, 16, 10, 17, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.27", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.57", "2 -0.52", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.52", "4 -0.6", "5 0.91", "6 -0.48", "7 0.1", "8 0.1", "9 -0.15" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 acceptor", "6 7 9 10 13 14 15 rings", "6 8 11 12 16 17 18 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 } } }