PC-Compounds ::= { { id { id cid 110669 }, 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, 34, 35, 36, 37, 38, 39, 40 }, element { s, n, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 10, 4, 6, 7, 5, 13, 14, 5, 8, 21, 22, 23, 9, 11, 10, 12, 24, 25, 26, 15, 16, 17, 27, 18, 28, 29, 30, 31, 32, 33, 34, 19, 35, 20, 36, 19, 37, 20, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 21, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 29686, 10, -4 }, { -144, 10, -4 }, { -35702, 10, -4 }, { -13635, 10, -4 }, { -22387, 10, -4 }, { 9303, 10, -4 }, { 2218, 10, -4 }, { -12596, 10, -4 }, { 23114, 10, -4 }, { 15328, 10, -4 }, { 5364, 10, -4 }, { -8325, 10, -4 }, { -44015, 10, -4 }, { -42147, 10, -4 }, { 32435, 10, -4 }, { 17617, 10, -4 }, { 14667, 10, -4 }, { -5992, 10, -4 }, { 2822, 10, -3 }, { 6992, 10, -4 }, { -17501, 10, -4 }, { -22829, 10, -4 }, { -18076, 10, -4 }, { -16351, 10, -4 }, { -3261, 10, -4 }, { -1987, 10, -3 }, { -4768, 10, -4 }, { -18763, 10, -4 }, { -39489, 10, -4 }, { -45394, 10, -4 }, { -53881, 10, -4 }, { -52666, 10, -4 }, { -41916, 10, -4 }, { -37772, 10, -4 }, { 43109, 10, -4 }, { 27733, 10, -4 }, { 11265, 10, -4 }, { -14358, 10, -4 }, { 35483, 10, -4 }, { 8857, 10, -4 } }, y { { 8639, 10, -4 }, { -111, 10, -4 }, { -10138, 10, -4 }, { -413, 10, -3 }, { -5943, 10, -4 }, { -10419, 10, -4 }, { 13725, 10, -4 }, { -16953, 10, -4 }, { -766, 10, -3 }, { 18876, 10, -4 }, { -23766, 10, -4 }, { 22887, 10, -4 }, { -12503, 10, -4 }, { -191, 10, -4 }, { -17906, 10, -4 }, { 32597, 10, -4 }, { -33903, 10, -4 }, { 36506, 10, -4 }, { -30977, 10, -4 }, { 4137, 10, -3 }, { 3584, 10, -4 }, { 3089, 10, -4 }, { -13449, 10, -4 }, { -26146, 10, -4 }, { -18429, 10, -4 }, { -15775, 10, -4 }, { -26855, 10, -4 }, { 19999, 10, -4 }, { -20166, 10, -4 }, { -34, 10, -2 }, { -16287, 10, -4 }, { -2849, 10, -4 }, { 9877, 10, -4 }, { 75, 10, -4 }, { -15799, 10, -4 }, { 36602, 10, -4 }, { -43983, 10, -4 }, { 43282, 10, -4 }, { -38798, 10, -4 }, { 51947, 10, -4 } }, z { { 3338, 10, -4 }, { 3165, 10, -4 }, { -1366, 10, -4 }, { 7352, 10, -4 }, { -5092, 10, -4 }, { 805, 10, -4 }, { 1158, 10, -4 }, { 15609, 10, -4 }, { 407, 10, -4 }, { 798, 10, -4 }, { -1596, 10, -4 }, { -919, 10, -4 }, { -13241, 10, -4 }, { 7307, 10, -4 }, { -2015, 10, -4 }, { -1268, 10, -4 }, { -4045, 10, -4 }, { -3017, 10, -4 }, { -4223, 10, -4 }, { -3159, 10, -4 }, { 1411, 10, -3 }, { -11261, 10, -4 }, { -11796, 10, -4 }, { 11009, 10, -4 }, { 21161, 10, -4 }, { 23814, 10, -4 }, { -372, 10, -3 }, { -626, 10, -4 }, { -19631, 10, -4 }, { -19188, 10, -4 }, { -10341, 10, -4 }, { 893, 10, -3 }, { 2982, 10, -4 }, { 17324, 10, -4 }, { -223, 10, -3 }, { -1424, 10, -4 }, { -6242, 10, -4 }, { -4453, 10, -4 }, { -6203, 10, -4 }, { -4745, 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 "0001B04D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 971949, 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 { 25402, 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 { "10411042 1 18338518512870318995", "10693767 8 18131072688085572630", "10906281 52 18334585667478715240", "10967382 1 18338518641961287928", "1100329 8 17978505657501596352", "11578080 2 17200196328183495945", "116883 192 18195244412581731927", "12553582 1 18338525144320637191", "12730499 353 18048036569634638971", "12788726 201 17901957343773377434", "13009979 54 17846508019476679539", "13134695 92 18408039602365345479", "13140716 1 18049718826408744232", "138480 1 18410857659178018549", "14790565 3 18193853745449131492", "15042514 8 17616820928938439947", "15403338 16 17171200089504305864", "15490181 7 17255131558354562200", "16087824 20 17762062039172389625", "16945 1 18338528559098744856", "17134986 127 17904762537354008892", "17539 30 17907569233941326087", "17818456 19 17559411175515179433", "18785283 64 18118138084909368947", "19591789 44 17617389818926511978", "19930381 70 18266174127123381359", "20645477 70 18263632030670697559", "20775438 99 17546955881762373821", "20905425 154 18196936578599873174", "21524375 3 17540241473314895849", "2255824 54 18340488996762878343", "2334 1 17474111376722245232", "23419403 2 17608047041318989700", "23558518 356 17973729078141892450", "23598291 2 18059860592872288423", "238 59 17614231888603844981", "266924 87 18410289173397141204", "2748010 2 18339356358458601592", "3060560 45 18195803192095567796", "3091708 16 8997583462989436209", "352729 6 17619350243789983923", "3886686 26 16975303650295437792", "46194498 28 18119781799401801903", "474 4 18267302217547791643", "495365 180 17980468281124586217", "532947 4 18196661902556677916", "54173680 148 17834115243156505258", "6443956 14 18409448064033704853", "7164475 11 18049445833739573214", "7364860 26 18338518667710038121", "81228 2 18118974593877372192", "8272917 22 18340490092443756087", "84936 182 17914618499656558185", "9981440 41 17835514204500242137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40548, 10, -2 }, { 568, 10, -2 }, { 518, 10, -2 }, { 94, 10, -2 }, { 547, 10, -2 }, { 414, 10, -2 }, { -1, 10, -1 }, { -41, 10, -1 }, { 82, 10, -2 }, { -286, 10, -2 }, { 93, 10, -2 }, { 64, 10, -2 }, { -38, 10, -2 }, { 15, 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 { 85736, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2286, 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 "2010.05.05" }, value ivec { 1, 6, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.2", "10 0.1", "11 -0.15", "12 -0.15", "13 0.27", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "27 0.15", "28 0.15", "3 -0.81", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.37", "40 0.15", "5 0.27", "6 0.1", "7 0.1", "9 0.1" } }, { 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 { 34, 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 { "5", "1 2 cation", "1 3 cation", "6 1 2 6 7 9 10 rings", "6 6 9 11 15 17 19 rings", "6 7 10 12 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }