PC-Compounds ::= { { id { id cid 7148 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 4, 4, 7, 11, 12, 4, 5, 6, 8, 13, 9, 14, 15, 16, 17, 10, 18, 10, 19, 20 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 17834, 10, -4 }, { 22593, 10, -4 }, { -1329, 10, -4 }, { 1306, 10, -3 }, { -6484, 10, -4 }, { -9978, 10, -4 }, { 373, 10, -2 }, { -20285, 10, -4 }, { -2378, 10, -3 }, { -28933, 10, -4 }, { 20661, 10, -4 }, { 20537, 10, -4 }, { -145, 10, -4 }, { -6214, 10, -4 }, { 3987, 10, -3 }, { 43596, 10, -4 }, { 39712, 10, -4 }, { -24304, 10, -4 }, { -30518, 10, -4 }, { -39679, 10, -4 } }, y { { -14883, 10, -4 }, { 8735, 10, -4 }, { -1248, 10, -4 }, { -335, 10, -3 }, { 11714, 10, -4 }, { -12193, 10, -4 }, { 4875, 10, -4 }, { 13733, 10, -4 }, { -10173, 10, -4 }, { 2789, 10, -4 }, { 1466, 10, -3 }, { 1481, 10, -3 }, { 20524, 10, -4 }, { -22388, 10, -4 }, { -1134, 10, -4 }, { 13825, 10, -4 }, { -101, 10, -3 }, { 23823, 10, -4 }, { -18691, 10, -4 }, { 436, 10, -3 } }, z { { -34, 10, -4 }, { -61, 10, -4 }, { -11, 10, -4 }, { -31, 10, -4 }, { -18, 10, -4 }, { 11, 10, -4 }, { 97, 10, -4 }, { -1, 10, -4 }, { 27, 10, -4 }, { 21, 10, -4 }, { -907, 10, -3 }, { 8821, 10, -4 }, { -43, 10, -4 }, { 16, 10, -4 }, { -8688, 10, -4 }, { 89, 10, -4 }, { 901, 10, -3 }, { -7, 10, -4 }, { 44, 10, -4 }, { 34, 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 "00001BEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 223167, 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 { "10857977 72 18338790234060060129", "11062470 55 16443059517082689605", "12897270 3 18411981390237010052", "12932764 1 17489579073888130810", "13024252 1 16008464348233890089", "13380535 21 18339938029741877962", "13380535 76 18410290307083747730", "14325111 11 18410855464829440896", "14390081 3 18341892995754722584", "15775835 57 18410297977673623521", "16945 1 18410575127808015149", "19973954 147 18339645533773597220", "20201158 50 18412543223382818346", "20645464 45 18202287999970104439", "20871998 184 18201162169136640911", "21040471 1 18338517422153652549", "21501502 16 18340484461135034354", "23235685 24 18410005541993062428", "23402655 69 18269258094516151293", "23552423 10 18261674774796874715", "2748010 2 18337957766382060271", "369184 2 18333448720810011307", "5084963 1 18128248987368749715", "6333449 129 18341328967796041557", "7364860 26 18270117886380422790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 499, 10, -2 }, { 149, 10, -2 }, { 61, 10, -2 }, { 299, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -65, 10, -2 }, { -1, 10, -2 }, { -35, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 409256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1161, 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 "2010.05.05" }, value ivec { 1, 8, 3, 2, 6, 5, 7, 4, 9 } } } } }, 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 -0.57", "10 -0.15", "13 0.15", "14 0.15", "18 0.15", "19 0.15", "2 0.06", "20 0.15", "3 0.09", "4 0.42", "5 -0.15", "6 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "3", "1 1 acceptor", "1 7 hydrophobe", "6 3 5 6 8 9 10 rings" } } }, count { heavy-atom 10, 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 2 } } }