PC-Compounds ::= { { id { id cid 5329404 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 6, 6, 7, 19, 6, 8, 5, 9, 10, 8, 11, 12, 20, 13, 21, 14, 22, 16, 23, 17, 24, 15, 25, 15, 26, 27, 18, 28, 18, 29, 30 }, order { single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -6658, 10, -4 }, { 16224, 10, -4 }, { 5003, 10, -4 }, { -29425, 10, -4 }, { -15461, 10, -4 }, { 5432, 10, -4 }, { 30095, 10, -4 }, { -8443, 10, -4 }, { -39181, 10, -4 }, { -33175, 10, -4 }, { 39357, 10, -4 }, { 34171, 10, -4 }, { -52685, 10, -4 }, { -4668, 10, -3 }, { -56434, 10, -4 }, { 52948, 10, -4 }, { 47762, 10, -4 }, { 5715, 10, -3 }, { 14456, 10, -4 }, { -1213, 10, -3 }, { -36552, 10, -4 }, { -25863, 10, -4 }, { 36205, 10, -4 }, { 27425, 10, -4 }, { -60283, 10, -4 }, { -49606, 10, -4 }, { -66949, 10, -4 }, { 60259, 10, -4 }, { 51049, 10, -4 }, { 67732, 10, -4 } }, y { { 5579, 10, -4 }, { 7471, 10, -4 }, { -13799, 10, -4 }, { -1143, 10, -4 }, { -4746, 10, -4 }, { -67, 10, -3 }, { 4414, 10, -4 }, { -16459, 10, -4 }, { -11103, 10, -4 }, { 12293, 10, -4 }, { 1474, 10, -3 }, { -8856, 10, -4 }, { -7628, 10, -4 }, { 15766, 10, -4 }, { 5805, 10, -4 }, { 11742, 10, -4 }, { -11853, 10, -4 }, { -1553, 10, -4 }, { 17482, 10, -4 }, { -26606, 10, -4 }, { -2165, 10, -3 }, { 20327, 10, -4 }, { 25136, 10, -4 }, { -17292, 10, -4 }, { -1538, 10, -3 }, { 26225, 10, -4 }, { 8511, 10, -4 }, { 1976, 10, -3 }, { -22203, 10, -4 }, { -3887, 10, -4 } }, z { { 757, 10, -4 }, { 1482, 10, -4 }, { 772, 10, -4 }, { -39, 10, -4 }, { 316, 10, -4 }, { 1011, 10, -4 }, { 539, 10, -4 }, { 322, 10, -4 }, { -506, 10, -4 }, { 75, 10, -4 }, { -57, 10, -4 }, { 223, 10, -4 }, { -86, 10, -3 }, { -278, 10, -4 }, { -746, 10, -4 }, { -989, 10, -4 }, { -708, 10, -4 }, { -1313, 10, -4 }, { 1876, 10, -4 }, { 35, 10, -4 }, { -607, 10, -4 }, { 432, 10, -4 }, { 186, 10, -4 }, { 752, 10, -4 }, { -1225, 10, -4 }, { -19, 10, -3 }, { -1021, 10, -4 }, { -1459, 10, -4 }, { -94, 10, -3 }, { -2031, 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 "005151FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47939, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10595046 47 18412261761275165903", "11287383 113 18411420626395575122", "12107183 9 17689433784901244184", "12236239 1 18260265252392451394", "12403259 415 18343292678520978905", "12916748 109 18409171008420021033", "13073987 5 18410011026776939594", "13167372 99 18341615858663598992", "13167823 11 18411697698952030430", "13533116 47 17060061407140571926", "13785724 45 17689713065667696282", "14251764 18 18333445452988726074", "14341114 176 18335145297422059233", "14528608 73 18410572898704274830", "14933364 13 18410296912606117049", "15183329 4 18412547578796226144", "15196674 1 18410855455838488744", "15778101 99 18341898442580641913", "17834072 33 18341893008687025798", "17834072 8 18341336621839167934", "17844677 252 18411144648956248649", "19489759 90 17676487250723130353", "200 152 17775566433450017539", "20281389 69 18260264140038606941", "20645477 70 18271811181753338998", "21267235 1 18410863165331386211", "21279426 13 18267585702089227044", "212847 35 18413669115211637384", "23402539 116 18201433692620956925", "23402655 69 18272931617749215150", "23536379 177 18411699872263062882", "23559900 14 18201715202158099984", "2916195 48 18341887532656757016", "29717793 49 17561091289490954220", "300161 21 18059569222348709290", "3004659 81 18408888409032349238", "335352 9 18410294701652878502", "34797466 226 17560809869599991972", "351380 180 18411981372941258676", "3545911 37 18410857663446391145", "4073 2 17968663825731337018", "4214541 1 18410856572529979201", "42788 4 18410573989446418439", "495365 180 17418082265910195282", "4990 188 18202286883336792294", "5104073 3 18409166610294318050", "542803 24 18410573989451699684", "54446538 1 18408321094427051029", "59755656 520 17821726152156655531", "633830 44 18187641427225747838", "7495541 125 17203042005857223507", "77779 3 18410012152090064826", "8272917 22 18340488876968459550", "90127 26 18187937174389203016", "9971528 1 17967253104962596148", "9996256 80 18342176696015304327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 1465, 10, -2 }, { 16, 10, -1 }, { 61, 10, -2 }, { 201, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 253, 10, -2 }, { -73, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 782801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1901, 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, 7, 13, 10, 9, 14, 3, 6, 5, 17, 4, 8, 18, 2, 11, 12, 15, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.28", "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 0.4", "2 -0.58", "20 0.15", "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 -0.57", "30 0.15", "4 0.05", "5 0.09", "6 0.56", "7 0.1", "8 0.08", "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 { 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 { "5", "1 2 donor", "3 2 3 6 cation", "5 1 3 5 6 8 rings", "6 4 9 10 13 14 15 rings", "6 7 11 12 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }