PC-Compounds ::= { { id { id cid 68755 }, 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, 41, 42, 43 }, element { o, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 20, 12, 21, 9, 16, 17, 18, 22, 19, 22, 18, 40, 41, 22, 42, 43, 10, 13, 14, 11, 12, 15, 23, 24, 13, 14, 25, 26, 18, 19, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 23744, 10, -4 }, { 25911, 10, -4 }, { 37824, 10, -4 }, { -41347, 10, -4 }, { -39803, 10, -4 }, { -26446, 10, -4 }, { -55973, 10, -4 }, { 124, 10, -4 }, { 25145, 10, -4 }, { -13251, 10, -4 }, { 18344, 10, -4 }, { 19435, 10, -4 }, { 5834, 10, -4 }, { 6925, 10, -4 }, { -2486, 10, -3 }, { 48857, 10, -4 }, { 39938, 10, -4 }, { -31006, 10, -4 }, { -29511, 10, -4 }, { 20718, 10, -4 }, { 34573, 10, -4 }, { -45175, 10, -4 }, { -13707, 10, -4 }, { -14404, 10, -4 }, { 867, 10, -4 }, { 2529, 10, -4 }, { 58349, 10, -4 }, { 47845, 10, -4 }, { 49517, 10, -4 }, { 30696, 10, -4 }, { 43784, 10, -4 }, { 47253, 10, -4 }, { -252, 10, -2 }, { 25927, 10, -4 }, { 9957, 10, -4 }, { 24147, 10, -4 }, { 28896, 10, -4 }, { 42497, 10, -4 }, { 3918, 10, -3 }, { -179, 10, -2 }, { -26517, 10, -4 }, { -60335, 10, -4 }, { -59208, 10, -4 } }, y { { -24068, 10, -4 }, { 23504, 10, -4 }, { -1662, 10, -4 }, { -9321, 10, -4 }, { 14584, 10, -4 }, { -2073, 10, -3 }, { 2195, 10, -4 }, { 2339, 10, -4 }, { -316, 10, -4 }, { 3762, 10, -4 }, { -11625, 10, -4 }, { 12321, 10, -4 }, { -10298, 10, -4 }, { 13649, 10, -4 }, { 3068, 10, -4 }, { -7549, 10, -4 }, { 2962, 10, -4 }, { -8662, 10, -4 }, { 14508, 10, -4 }, { -31147, 10, -4 }, { 29985, 10, -4 }, { 2502, 10, -4 }, { 13352, 10, -4 }, { -3612, 10, -4 }, { -19164, 10, -4 }, { 2353, 10, -3 }, { -2997, 10, -4 }, { -6018, 10, -4 }, { -18293, 10, -4 }, { 2637, 10, -4 }, { 13209, 10, -4 }, { -3382, 10, -4 }, { 24247, 10, -4 }, { -40756, 10, -4 }, { -33021, 10, -4 }, { -25581, 10, -4 }, { 33628, 10, -4 }, { 23207, 10, -4 }, { 38539, 10, -4 }, { -24402, 10, -4 }, { -2093, 10, -3 }, { -6642, 10, -4 }, { 10816, 10, -4 } }, z { { -215, 10, -3 }, { 3834, 10, -4 }, { 7096, 10, -4 }, { 4133, 10, -4 }, { 6769, 10, -4 }, { -10365, 10, -4 }, { 18416, 10, -4 }, { -11053, 10, -4 }, { 995, 10, -4 }, { -17494, 10, -4 }, { -3524, 10, -4 }, { -511, 10, -4 }, { -9549, 10, -4 }, { -6533, 10, -4 }, { -7778, 10, -4 }, { -199, 10, -4 }, { 20654, 10, -4 }, { -4509, 10, -4 }, { -1954, 10, -4 }, { 985, 10, -3 }, { -5452, 10, -4 }, { 9324, 10, -4 }, { -22859, 10, -4 }, { -25539, 10, -4 }, { -13346, 10, -4 }, { -767, 10, -3 }, { 2837, 10, -4 }, { -11002, 10, -4 }, { 1785, 10, -4 }, { 26532, 10, -4 }, { 20701, 10, -4 }, { 2578, 10, -3 }, { -4003, 10, -4 }, { 956, 10, -3 }, { 10569, 10, -4 }, { 18627, 10, -4 }, { -14073, 10, -4 }, { -8775, 10, -4 }, { -436, 10, -4 }, { -634, 10, -3 }, { -20511, 10, -4 }, { 20656, 10, -4 }, { 22583, 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 "00010C9300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1219463, 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 { 40596, 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 { "10366900 7 18113618992907888335", "10498660 4 14045742625612306155", "11796584 16 16010137705973077034", "12251169 10 18413388722376528071", "12363563 72 15791729719957637997", "12553582 1 18261946367327832342", "12596602 18 17775564260513350203", "12633257 1 18334287690873455226", "12644460 14 18114736144657724856", "12892183 10 18338521820516596921", "13140716 1 18337661040382721680", "13533116 47 18334863792929320691", "13583140 156 18334289826068196389", "13675066 3 17703783739142140212", "14178342 30 18340473539038754766", "14289901 80 18413386553454966595", "14341114 176 18343026553545932616", "14341114 328 18272377520229942561", "14790565 3 18337392746898636684", "14849402 71 18267304408309180216", "14957384 54 16343409653018052481", "15238133 3 17489601042857145825", "15375462 189 18334574590483667630", "15475509 84 17557422081407247552", "15527383 91 18334299746941619925", "1601671 61 18341332215382037876", "16945 1 18264182774311103252", "1813 80 17023194781532898527", "18785283 64 18188212104326598788", "19050596 39 18413108394161437901", "20626108 58 8069485659429703692", "20739085 24 18187366562488841660", "21065198 48 18270403909790342333", "21065199 12 18334582326284153129", "21503847 285 18272373074896547524", "21756936 100 17841993583615555868", "21864079 5 16056879156593218937", "231179 274 13614518549985823006", "23503953 91 18342735238941656025", "23557571 272 16443893982210516415", "23559900 14 17773898427477466023", "2748010 2 17836338490523505452", "3737641 26 18192714436828074226", "38570 142 18124901163837197028", "4028521 119 11959729344237801635", "458136 41 18334581290980562436", "5104073 3 18340206409495075147", "633830 44 18200598123892563524", "7097593 13 18340483370392747879", "7495541 125 17458059370450941876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41611, 10, -2 }, { 1001, 10, -2 }, { 267, 10, -2 }, { 144, 10, -2 }, { 647, 10, -2 }, { 32, 10, -2 }, { 38, 10, -2 }, { -6, 10, -1 }, { 506, 10, -2 }, { -263, 10, -2 }, { -1, 10, -2 }, { 49, 10, -2 }, { 3, 10, -2 }, { -57, 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 { 878815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 7, 3, 4, 10, 5, 6, 9, 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 { "29", "1 -0.36", "10 0.29", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.37", "17 0.37", "18 0.41", "19 0.16", "2 -0.36", "20 0.28", "21 0.28", "22 0.72", "25 0.15", "26 0.15", "3 -0.84", "33 0.15", "4 -0.62", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "5 -0.62", "6 -0.9", "7 -0.9", "8 -0.14", "9 0.1" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 6 donor", "1 7 donor", "4 4 5 7 22 cation", "6 4 5 15 18 19 22 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 9 } } }