PC-Compounds ::= { { id { id cid 54368357 }, 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, o, 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, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 7, 28, 6, 8, 10, 7, 12, 11, 13, 15, 10, 11, 16, 17, 18, 14, 19, 14, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -26205, 10, -4 }, { -27633, 10, -4 }, { -36541, 10, -4 }, { -25027, 10, -4 }, { 1363, 10, -3 }, { 1567, 10, -4 }, { -1069, 10, -3 }, { 25887, 10, -4 }, { 81, 10, -3 }, { 13077, 10, -4 }, { -1105, 10, -3 }, { 212, 10, -3 }, { 26247, 10, -4 }, { 14387, 10, -4 }, { 39014, 10, -4 }, { 408, 10, -4 }, { 22154, 10, -4 }, { -20437, 10, -4 }, { -6619, 10, -4 }, { 35693, 10, -4 }, { 14682, 10, -4 }, { 40151, 10, -4 }, { 39826, 10, -4 }, { 47495, 10, -4 }, { 449, 10, -4 }, { -8567, 10, -4 }, { 9025, 10, -4 }, { -35368, 10, -4 } }, y { { 6076, 10, -4 }, { 12905, 10, -4 }, { -4067, 10, -4 }, { 16663, 10, -4 }, { -2719, 10, -4 }, { 4679, 10, -4 }, { -2173, 10, -4 }, { 4132, 10, -4 }, { -23396, 10, -4 }, { -16753, 10, -4 }, { -16119, 10, -4 }, { 18712, 10, -4 }, { 18078, 10, -4 }, { 25355, 10, -4 }, { -3068, 10, -4 }, { -38306, 10, -4 }, { -2274, 10, -3 }, { -21584, 10, -4 }, { 25098, 10, -4 }, { 23452, 10, -4 }, { 36213, 10, -4 }, { -9356, 10, -4 }, { -9239, 10, -4 }, { 387, 10, -3 }, { -42134, 10, -4 }, { -41989, 10, -4 }, { -42463, 10, -4 }, { 18914, 10, -4 } }, z { { 778, 10, -4 }, { -13975, 10, -4 }, { 1855, 10, -4 }, { 10634, 10, -4 }, { -14, 10, -4 }, { 256, 10, -4 }, { 429, 10, -4 }, { -186, 10, -4 }, { 72, 10, -4 }, { -103, 10, -4 }, { 337, 10, -4 }, { 345, 10, -4 }, { -94, 10, -4 }, { 172, 10, -4 }, { -472, 10, -4 }, { -33, 10, -4 }, { -286, 10, -4 }, { 459, 10, -4 }, { 48, 10, -4 }, { -251, 10, -4 }, { 13, 10, -3 }, { 8421, 10, -4 }, { -9482, 10, -4 }, { -581, 10, -4 }, { 10221, 10, -4 }, { -512, 10, -3 }, { -5365, 10, -4 }, { -15105, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033D986500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 448194, 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 { 30529, 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 18409728439351023119", "10411042 1 17185878290557426619", "10693767 8 17986659377444724983", "10967382 1 18410857663752456706", "12553582 1 17474957519465663903", "12730499 353 18261945259833152557", "13140716 1 18411138047765237616", "13380535 76 18341332304943607958", "14178342 30 18269267972339253041", "14790565 3 18267325148495184260", "15309172 13 18410582790135173001", "15442244 35 18266739263294284066", "16945 1 18122063100432900854", "18186145 218 18413673504240971900", "18219364 16 18335709316774994505", "193761 8 17978512262765249378", "19591789 44 18410017623931595662", "20028762 73 18129663127132808535", "20510252 161 18126571360110421899", "20645476 183 17968958494778814206", "21501502 16 18049722124827329260", "21524375 3 18334015011989967810", "2334 1 18266458887533698060", "23402539 116 18272642463460617742", "23419403 2 15806857685474127936", "23463225 33 18335701607424521826", "23493267 7 17386289779212552440", "23559900 14 18342748442763264356", "238 59 17901063557047376541", "25 1 18263074427545384461", "2748010 2 18410017653990715254", "3060560 45 18410564063798181351", "350125 39 18337398256760895817", "352729 6 18268152139509113274", "43471831 8 18265897960494464874", "528886 8 18411415103236392216", "54173680 148 18122628524620073442", "589210 1 17905891727347984468", "63268167 104 18339077073577634281", "69090 78 18339076124268451563", "7364860 26 18124316004079977175", "74978 22 18266743665519802300", "81228 2 17687740958007038035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31551, 10, -2 }, { 48, 10, -1 }, { 341, 10, -2 }, { 75, 10, -2 }, { 3, 10, -2 }, { 261, 10, -2 }, { -7, 10, -2 }, { -186, 10, -2 }, { -9, 10, -2 }, { 4, 10, -2 }, { 4, 10, -2 }, { 36, 10, -2 }, { -23, 10, -2 }, { 5, 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 { 673776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "28 0.5", "3 -0.65", "4 -0.65", "7 -0.01", "8 -0.14", "9 -0.14" } }, { 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 { 1, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 9 10 11 rings", "6 5 6 8 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }