PC-Compounds ::= { { id { id cid 46829232 }, 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 { o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13 }, aid2 { 11, 9, 10, 11, 4, 11, 12, 5, 13, 7, 8, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 23, 13, 24, 25 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2598, 10, -4 }, { -8243, 10, -4 }, { 15024, 10, -4 }, { 16871, 10, -4 }, { 29798, 10, -4 }, { -35735, 10, -4 }, { -32069, 10, -4 }, { -24164, 10, -4 }, { -19131, 10, -4 }, { -11111, 10, -4 }, { 2656, 10, -4 }, { 27223, 10, -4 }, { 36282, 10, -4 }, { -38207, 10, -4 }, { -44657, 10, -4 }, { -30864, 10, -4 }, { -40184, 10, -4 }, { -26631, 10, -4 }, { -22751, 10, -4 }, { -16361, 10, -4 }, { -20453, 10, -4 }, { -11751, 10, -4 }, { -3117, 10, -4 }, { 28285, 10, -4 }, { 46983, 10, -4 } }, y { { -20756, 10, -4 }, { -1347, 10, -4 }, { -2448, 10, -4 }, { 9638, 10, -4 }, { 12597, 10, -4 }, { 6645, 10, -4 }, { -7736, 10, -4 }, { 13523, 10, -4 }, { -8135, 10, -4 }, { 12588, 10, -4 }, { -8949, 10, -4 }, { -7697, 10, -4 }, { 2075, 10, -4 }, { 12198, 10, -4 }, { 6744, 10, -4 }, { -13575, 10, -4 }, { -12334, 10, -4 }, { 24036, 10, -4 }, { 8775, 10, -4 }, { -18513, 10, -4 }, { -3036, 10, -4 }, { 18495, 10, -4 }, { 16625, 10, -4 }, { -17477, 10, -4 }, { 2012, 10, -4 } }, z { { 452, 10, -3 }, { -2978, 10, -4 }, { 1003, 10, -4 }, { -482, 10, -3 }, { -4296, 10, -4 }, { 1598, 10, -4 }, { -1976, 10, -4 }, { 8789, 10, -4 }, { -10021, 10, -4 }, { 845, 10, -4 }, { 1256, 10, -4 }, { 4653, 10, -4 }, { 1426, 10, -4 }, { -7532, 10, -4 }, { 7955, 10, -4 }, { 7232, 10, -4 }, { -7721, 10, -4 }, { 10638, 10, -4 }, { 18583, 10, -4 }, { -1217, 10, -3 }, { -19638, 10, -4 }, { -8359, 10, -4 }, { 7113, 10, -4 }, { 9132, 10, -4 }, { 2832, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CA8EB000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244245, 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 { 15223, 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 17749390360138084412", "11132069 177 18341889688561313505", "12346645 44 18412262817874167467", "12932764 1 16877936127076066418", "14144814 61 18408319982251664680", "14325111 11 18409730659754065440", "15669948 3 18060129985652327775", "15775835 57 18342179946698795137", "16945 1 18263926536045252295", "18186145 218 18408602552450284780", "19422 9 18342739611149869543", "20279233 1 15502090856140617408", "20711983 171 18131635564691895253", "21028194 46 18334295366106372964", "23236772 104 18412263926508427979", "23402539 116 18200865257999508430", "23463225 33 18336262349527382514", "23557571 272 16701443710328229810", "2748010 2 14013937516279775230", "57096353 35 18340764944116562591", "57812782 119 15647049373977352341", "7364860 26 18056762018201442694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24174, 10, -2 }, { 615, 10, -2 }, { 157, 10, -2 }, { 8, 10, -1 }, { 114, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { -113, 10, -2 }, { -16, 10, -2 }, { -24, 10, -2 }, { -14, 10, -2 }, { -16, 10, -2 }, { 1, 10, -2 }, { -71, 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 { 498617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 9, 6, 13, 3, 4, 15, 8, 16, 10, 11, 1, 12, 14, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "10 0.3", "11 0.64", "12 -0.3", "13 0.08", "2 -0.66", "24 0.15", "25 0.15", "3 0.56", "4 -0.42", "5 -0.23", "9 0.3" } }, { 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 { 32, 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 { "3", "1 1 acceptor", "5 3 4 5 12 13 rings", "6 2 6 7 8 9 10 rings" } } }, count { heavy-atom 13, 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 1 } } }