PC-Compounds ::= { { id { id cid 63213213 }, 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 }, element { s, f, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 7, 8, 17, 12, 7, 12, 21, 20, 8, 9, 11, 9, 13, 20, 12, 15, 16, 22, 23, 24, 25, 26, 27, 15, 17, 19, 28, 18, 29, 18, 30, 31, 32, 33 }, order { single, single, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -23814, 10, -4 }, { 57884, 10, -4 }, { 3986, 10, -4 }, { -4458, 10, -4 }, { -25685, 10, -4 }, { -41581, 10, -4 }, { -18468, 10, -4 }, { -40229, 10, -4 }, { -28975, 10, -4 }, { 19338, 10, -4 }, { -54687, 10, -4 }, { 5752, 10, -4 }, { -50765, 10, -4 }, { 42829, 10, -4 }, { 298, 10, -2 }, { 21906, 10, -4 }, { 45396, 10, -4 }, { 34935, 10, -4 }, { 53996, 10, -4 }, { -27159, 10, -4 }, { -1944, 10, -4 }, { -55011, 10, -4 }, { -63044, 10, -4 }, { -56404, 10, -4 }, { -57572, 10, -4 }, { -46719, 10, -4 }, { -56632, 10, -4 }, { 2786, 10, -3 }, { 14168, 10, -4 }, { 36957, 10, -4 }, { 57386, 10, -4 }, { 62422, 10, -4 }, { 50955, 10, -4 } }, y { { 17075, 10, -4 }, { -11657, 10, -4 }, { 20608, 10, -4 }, { -1198, 10, -4 }, { -33522, 10, -4 }, { -1301, 10, -4 }, { 873, 10, -4 }, { 12331, 10, -4 }, { -7939, 10, -4 }, { 3163, 10, -4 }, { -8186, 10, -4 }, { 8348, 10, -4 }, { 22707, 10, -4 }, { 6204, 10, -4 }, { 1118, 10, -3 }, { -983, 10, -3 }, { -6789, 10, -4 }, { -14806, 10, -4 }, { 14805, 10, -4 }, { -22065, 10, -4 }, { -10962, 10, -4 }, { -17129, 10, -4 }, { -1816, 10, -4 }, { -1124, 10, -3 }, { 21814, 10, -4 }, { 32883, 10, -4 }, { 21583, 10, -4 }, { 21298, 10, -4 }, { -16311, 10, -4 }, { -24891, 10, -4 }, { 11361, 10, -4 }, { 14488, 10, -4 }, { 25286, 10, -4 } }, z { { -1771, 10, -4 }, { -984, 10, -4 }, { -2584, 10, -4 }, { -637, 10, -4 }, { 3515, 10, -4 }, { 804, 10, -4 }, { -314, 10, -4 }, { -649, 10, -4 }, { 1, 10, -1 }, { -1504, 10, -4 }, { 2019, 10, -4 }, { -1714, 10, -4 }, { -1312, 10, -4 }, { 3254, 10, -4 }, { 3061, 10, -4 }, { -5882, 10, -4 }, { -1123, 10, -4 }, { -5692, 10, -4 }, { 8126, 10, -4 }, { 2388, 10, -4 }, { 598, 10, -4 }, { -4296, 10, -4 }, { -1039, 10, -4 }, { 12395, 10, -4 }, { 7222, 10, -4 }, { -1188, 10, -4 }, { -10491, 10, -4 }, { 6548, 10, -4 }, { -9886, 10, -4 }, { -9178, 10, -4 }, { 17948, 10, -4 }, { 1136, 10, -4 }, { 9053, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C48E9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479796, 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 { 25372, 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 17418091022557299049", "105312 117 17532357687813962693", "10616163 171 18410577326641912406", "10835480 77 18342167869346289024", "11045977 3 18272086093777064168", "11405975 8 18410855460513264520", "12107183 9 17621323437675681800", "12236239 1 17458629990888652884", "12500047 106 18411978066169602321", "12507560 40 18343019999373279756", "13167823 11 18260828219726338546", "13402501 40 18341613694036725599", "13544592 145 18269284464750087838", "13583140 156 17845369015017708328", "14341114 176 18412830196303030216", "14386348 63 18412266133784111718", "15042514 8 18190749820487887571", "15196674 1 18411700971737910149", "15375358 24 18343584018789336711", "15788980 27 18187368722482350976", "17492 89 18118971531534437579", "17844677 252 18411707581793260208", "1813 80 17167864162261165140", "19141452 34 18408605859670171565", "200 152 17775281664481511941", "20645477 56 18408041784583265021", "20645477 70 17632865187647975854", "20681677 155 18334011679311195553", "21033648 29 17774708827302411889", "21065198 57 18411699906765427264", "21267235 1 18336273400731559667", "21279426 13 18195810674192387079", "21421861 104 17751068125183740586", "221490 88 18265339584833759282", "23402539 116 18341888572471300901", "23557571 272 18342747311963038388", "23559900 14 18413386527880692448", "239999 70 18272092678420956054", "26918003 58 18272650130314838064", "3004659 81 18261394417202400206", "34797466 226 17846228812084659932", "34934 24 18410286999731725702", "3545911 37 18341897406733614824", "4015057 19 18201142360858345257", "4073 2 18260832644133568858", "4214541 1 18410856547029395669", "5104073 3 18412545388104410632", "5283173 99 18338232657106074801", "5364581 5 17981591969160539712", "5385378 56 18048324341196851729", "542803 24 17312827065185675452", "559249 180 18261952951375806763", "5924683 9 18200870807308849063", "59755656 215 18339928095952326526", "633830 44 17023190448116644008", "67856867 119 18043814410086515356", "77779 3 18411700989018045052", "9709674 26 18342463637984255679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39234, 10, -2 }, { 1319, 10, -2 }, { 254, 10, -2 }, { 7, 10, -1 }, { 525, 10, -2 }, { 103, 10, -2 }, { -1, 10, -2 }, { -87, 10, -2 }, { -121, 10, -2 }, { -218, 10, -2 }, { -14, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 111, 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 { 82802, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 13, 17, 11, 16, 9, 6, 15, 2, 14, 7, 4, 10, 5, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.09", "11 0.18", "12 0.54", "13 0.18", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 0.14", "2 -0.19", "20 0.54", "21 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.49", "5 -0.56", "6 -0.18", "7 0.1", "8 -0.14", "9 0.02" } }, { 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 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 8 9 rings", "6 10 14 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 3 } } }