PC-Compounds ::= { { id { id cid 213056 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 12, 23, 12, 13, 24, 13, 9, 21, 22, 7, 8, 9, 14, 8, 10, 15, 12, 16, 11, 13, 11, 17, 18, 19, 20 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 6, below 13, parity counterclockwise, 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 }, conformers { { x { { -36747, 10, -4 }, { -30919, 10, -4 }, { 34677, 10, -4 }, { 22011, 10, -4 }, { 12512, 10, -4 }, { -1903, 10, -4 }, { -6537, 10, -4 }, { -14775, 10, -4 }, { 11325, 10, -4 }, { 3603, 10, -4 }, { 11914, 10, -4 }, { -28093, 10, -4 }, { 22933, 10, -4 }, { -2567, 10, -4 }, { -10104, 10, -4 }, { -14438, 10, -4 }, { 9996, 10, -4 }, { -1134, 10, -4 }, { 7073, 10, -4 }, { 21973, 10, -4 }, { 5198, 10, -4 }, { 11124, 10, -4 }, { -45588, 10, -4 }, { 42394, 10, -4 } }, y { { 2402, 10, -4 }, { -12323, 10, -4 }, { -1257, 10, -4 }, { -15651, 10, -4 }, { -15, 10, -2 }, { -4146, 10, -4 }, { 5657, 10, -4 }, { 3449, 10, -4 }, { 652, 10, -4 }, { 16703, 10, -4 }, { 15622, 10, -4 }, { -3151, 10, -4 }, { -6456, 10, -4 }, { -14764, 10, -4 }, { 2071, 10, -4 }, { 11406, 10, -4 }, { 15076, 10, -4 }, { 2652, 10, -3 }, { 21717, 10, -4 }, { 19708, 10, -4 }, { 3595, 10, -4 }, { -11358, 10, -4 }, { -1831, 10, -4 }, { -5758, 10, -4 } }, z { { -9719, 10, -4 }, { 6676, 10, -4 }, { -29, 10, -2 }, { 943, 10, -3 }, { -19251, 10, -4 }, { 481, 10, -4 }, { 10759, 10, -4 }, { -1635, 10, -4 }, { -4912, 10, -4 }, { 11717, 10, -4 }, { -1191, 10, -4 }, { -888, 10, -4 }, { 1434, 10, -4 }, { 2416, 10, -4 }, { 20301, 10, -4 }, { -9052, 10, -4 }, { 20466, 10, -4 }, { 12647, 10, -4 }, { -8942, 10, -4 }, { 209, 10, -4 }, { -24193, 10, -4 }, { -21449, 10, -4 }, { -9342, 10, -4 }, { 1154, 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 "0003404000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306838, 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 { 45783, 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 { "10130415 120 18272371958231405169", "10219947 1 17346596387231479700", "10857977 72 17275099501010494867", "11769659 78 18114454600254519523", "12138202 97 14201984357395571338", "12423570 1 10861920198105248820", "12932764 1 18336271249032085127", "13571099 22 18334852775483631507", "13705890 14 17458064871670928482", "14128692 85 18259989262131312210", "14993402 34 17632574985208035580", "16945 1 18259707787270594168", "20201158 50 18272652342107204335", "20645477 70 18129940199930752495", "20653085 51 15936702501285772029", "20653091 64 18342466983695045152", "20711985 327 16630526254092956073", "20711985 344 17841734922934960921", "21028194 46 8358251549145956335", "21524375 3 16979824828933396921", "23419403 2 13459053111834384629", "3248919 1 17346606309017448543", "5084963 1 17458064876176736301", "528886 8 16877940529391028123", "81228 2 17700711570378643313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23908, 10, -2 }, { 474, 10, -2 }, { 139, 10, -2 }, { 119, 10, -2 }, { 246, 10, -2 }, { 62, 10, -2 }, { 18, 10, -2 }, { -168, 10, -2 }, { 24, 10, -2 }, { -41, 10, -2 }, { -29, 10, -2 }, { -15, 10, -2 }, { -21, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 506904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1355, 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 "2010.07.16" }, value ivec { 2, 6, 7, 3, 1, 5, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.65", "10 0.09", "12 0.72", "13 0.66", "14 0.1", "15 0.1", "16 0.1", "2 -0.57", "21 0.36", "22 0.36", "23 0.5", "24 0.5", "3 -0.65", "4 -0.57", "5 -0.99", "6 -0.19", "7 -0.19", "8 -0.1", "9 0.43" } }, { 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 { 28, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 12 anion", "3 3 4 13 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }