PC-Compounds ::= { { id { id cid 14466466 }, 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 }, element { s, o, o, o, n, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 6, 8, 11, 24, 12, 25, 12, 7, 8, 15, 7, 9, 10, 12, 13, 11, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 12, bottom 6, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 5, bottom 11, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { 12967, 10, -4 }, { 27798, 10, -4 }, { -29596, 10, -4 }, { -1703, 10, -3 }, { 5417, 10, -4 }, { -3946, 10, -4 }, { -6607, 10, -4 }, { 16729, 10, -4 }, { -1368, 10, -3 }, { -3578, 10, -4 }, { 29508, 10, -4 }, { -17981, 10, -4 }, { -8814, 10, -4 }, { 17861, 10, -4 }, { 6695, 10, -4 }, { -14572, 10, -4 }, { -23713, 10, -4 }, { -10427, 10, -4 }, { -513, 10, -4 }, { -13518, 10, -4 }, { 3225, 10, -4 }, { 38097, 10, -4 }, { 31639, 10, -4 }, { 36027, 10, -4 }, { -37185, 10, -4 } }, y { { -1547, 10, -3 }, { 5753, 10, -4 }, { 2766, 10, -4 }, { 20805, 10, -4 }, { 10106, 10, -4 }, { -11341, 10, -4 }, { 1803, 10, -4 }, { 1692, 10, -4 }, { -22378, 10, -4 }, { -9952, 10, -4 }, { 6546, 10, -4 }, { 9671, 10, -4 }, { 121, 10, -4 }, { 2003, 10, -4 }, { 13021, 10, -4 }, { -23168, 10, -4 }, { -20719, 10, -4 }, { -32151, 10, -4 }, { -19344, 10, -4 }, { -754, 10, -3 }, { -2113, 10, -4 }, { 405, 10, -4 }, { 16941, 10, -4 }, { 8917, 10, -4 }, { 7759, 10, -4 } }, z { { 4436, 10, -4 }, { -11303, 10, -4 }, { 1723, 10, -4 }, { -43, 10, -2 }, { 5314, 10, -4 }, { -1239, 10, -4 }, { 6353, 10, -4 }, { 9325, 10, -4 }, { 2898, 10, -4 }, { -16526, 10, -4 }, { 2673, 10, -4 }, { 647, 10, -4 }, { 16989, 10, -4 }, { 20213, 10, -4 }, { -4376, 10, -4 }, { 13794, 10, -4 }, { -114, 10, -3 }, { -874, 10, -4 }, { -21292, 10, -4 }, { -20465, 10, -4 }, { -19994, 10, -4 }, { 5593, 10, -4 }, { 5399, 10, -4 }, { -15402, 10, -4 }, { -1977, 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 "00DCBDA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 240945, 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 { 45728, 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 17979623542313227117", "10353120 184 18050283962120775606", "12138202 97 18409448102693860599", "12716758 59 18342182171934751666", "13024252 1 17750228269666287706", "13380535 21 18339655489555522210", "14817 1 13381848592197635733", "15775835 57 18343016670747199632", "16945 1 18410570712512985353", "20511035 2 17836905829205483169", "21028194 46 18342453695145144456", "21040471 1 18340195306851594850", "22802520 49 18200888352175932310", "23235685 24 17988925548197181241", "23419403 2 16975404504295026907", "23552423 10 18048876286678922739", "241688 4 15962869417379244811", "2748010 2 18193834838711976257", "5084963 1 18127683834023356579", "528862 383 18116705223373707866", "68250623 7 18412539881993818299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22821, 10, -2 }, { 361, 10, -2 }, { 199, 10, -2 }, { 11, 10, -1 }, { 12, 10, -1 }, { 42, 10, -2 }, { 41, 10, -2 }, { -127, 10, -2 }, { 8, 10, -2 }, { -91, 10, -2 }, { 0, 10, 0 }, { 24, 10, -2 }, { 17, 10, -2 }, { -4, 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 { 443449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 14, 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, 9, 4, 13, 6, 11, 3, 7, 12, 8, 2, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "11 0.28", "12 0.66", "15 0.36", "2 -0.68", "24 0.4", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.23", "7 0.33", "8 0.5" } }, { 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 { 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 12 anion", "3 6 9 10 hydrophobe", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }