PC-Compounds ::= { { id { id cid 91462 }, 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 }, element { n, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 3, 6, 19, 9, 11, 4, 7, 12, 5, 13, 14, 6, 15, 16, 17, 18, 8, 9, 10, 20, 21, 11, 22, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 12, parity clockwise, 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 }, conformers { { x { { 17418, 10, -4 }, { -27583, 10, -4 }, { 10202, 10, -4 }, { 17999, 10, -4 }, { 29818, 10, -4 }, { 31286, 10, -4 }, { -4358, 10, -4 }, { -805, 10, -3 }, { -14387, 10, -4 }, { -21528, 10, -4 }, { -30819, 10, -4 }, { 10916, 10, -4 }, { 2169, 10, -3 }, { 12212, 10, -4 }, { 2746, 10, -3 }, { 38877, 10, -4 }, { 3675, 10, -3 }, { 36452, 10, -4 }, { 13734, 10, -4 }, { -612, 10, -4 }, { -12134, 10, -4 }, { -24663, 10, -4 }, { -41457, 10, -4 } }, y { { 339, 10, -3 }, { 9308, 10, -4 }, { 6697, 10, -4 }, { -285, 10, -4 }, { -6901, 10, -4 }, { 97, 10, -3 }, { 2726, 10, -4 }, { -10526, 10, -4 }, { 12188, 10, -4 }, { -13881, 10, -4 }, { -3685, 10, -4 }, { 17549, 10, -4 }, { 7236, 10, -4 }, { -7608, 10, -4 }, { -17389, 10, -4 }, { -6658, 10, -4 }, { -4582, 10, -4 }, { 1048, 10, -3 }, { -526, 10, -3 }, { -18386, 10, -4 }, { 22699, 10, -4 }, { -24153, 10, -4 }, { -5778, 10, -4 } }, z { { 11153, 10, -4 }, { -1132, 10, -4 }, { -1241, 10, -4 }, { -12485, 10, -4 }, { -5549, 10, -4 }, { 7299, 10, -4 }, { -508, 10, -4 }, { 1397, 10, -4 }, { -1705, 10, -4 }, { 2041, 10, -4 }, { 732, 10, -4 }, { -2751, 10, -4 }, { -19569, 10, -4 }, { -18211, 10, -4 }, { -3362, 10, -4 }, { -11676, 10, -4 }, { 14978, 10, -4 }, { 5573, 10, -4 }, { 15112, 10, -4 }, { 2355, 10, -4 }, { -3207, 10, -4 }, { 3509, 10, -4 }, { 1158, 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 "0001654600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 227864, 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 { 25371, 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 { "10219947 1 16415479342121755004", "10857977 72 18342173409916566233", "11062470 55 15769776844753117883", "12716758 59 18340207392947626803", "12932764 1 17561366205313989094", "14144814 61 18040715861479780968", "14325111 11 18410855447259188109", "14993402 34 17530686506573369575", "15219456 202 18060416928354384608", "15775835 57 18113900420597695913", "16945 1 18335140882148095693", "20201158 50 17989209222234103078", "20279233 1 18131068233855942782", "20645464 45 18130782369390935675", "20715346 28 18060419135782873926", "20871998 184 18271248347357878687", "23402539 116 18272356569537689445", "23552423 10 17823705367659691965", "23559900 14 18341331086027392774", "29004967 10 17203615886602444760", "3248919 1 18272933829652292636", "369184 2 16487256573363198087", "5084963 1 18342184362004036709", "57812782 119 18060132137346403799", "7364860 26 18194689391360115324", "77492 1 17312823775161442876", "8030462 33 17313104167674526144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21641, 10, -2 }, { 517, 10, -2 }, { 121, 10, -2 }, { 93, 10, -2 }, { 56, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { 53, 10, -2 }, { -21, 10, -2 }, { -71, 10, -2 }, { 1, 10, -2 }, { 67, 10, -2 }, { -1, 10, -2 }, { 26, 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 { 453877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 5, 9, 6, 10, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.9", "10 -0.15", "11 0.16", "19 0.36", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 0.41", "6 0.27", "7 -0.14", "8 -0.15", "9 0.16" } }, { 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 { 2, 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 1 cation", "1 1 donor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 7 8 9 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }