PC-Compounds ::= { { id { id cid 736366 }, 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 }, element { s, n, n, c, c, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 14, 6, 14, 22, 14, 23, 24, 5, 6, 7, 8, 10, 9, 12, 15, 11, 16, 11, 17, 13, 18, 19, 13, 20, 21 }, order { double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, 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 }, conformers { { x { { 4267, 10, -3 }, { 1721, 10, -3 }, { 33215, 10, -4 }, { -6952, 10, -4 }, { -1774, 10, -3 }, { 6153, 10, -4 }, { -9587, 10, -4 }, { -15104, 10, -4 }, { 8589, 10, -4 }, { -30844, 10, -4 }, { -2019, 10, -4 }, { -22669, 10, -4 }, { -33275, 10, -4 }, { 30352, 10, -4 }, { -1675, 10, -4 }, { -23242, 10, -4 }, { 18625, 10, -4 }, { -39289, 10, -4 }, { -127, 10, -4 }, { -24574, 10, -4 }, { -43457, 10, -4 }, { 15458, 10, -4 }, { 42761, 10, -4 }, { 25989, 10, -4 } }, y { { 12832, 10, -4 }, { 6199, 10, -4 }, { -342, 10, -3 }, { 2552, 10, -4 }, { -6585, 10, -4 }, { -2362, 10, -4 }, { 16336, 10, -4 }, { -2037, 10, -3 }, { -1609, 10, -3 }, { -167, 10, -3 }, { -25075, 10, -4 }, { 21044, 10, -4 }, { 12059, 10, -4 }, { 4551, 10, -4 }, { 23776, 10, -4 }, { -27577, 10, -4 }, { -20094, 10, -4 }, { -8511, 10, -4 }, { -3576, 10, -3 }, { 31729, 10, -4 }, { 1573, 10, -3 }, { 1498, 10, -3 }, { -4682, 10, -4 }, { -8194, 10, -4 } }, z { { -6489, 10, -4 }, { -2584, 10, -4 }, { 1199, 10, -3 }, { -747, 10, -4 }, { -103, 10, -4 }, { -1912, 10, -4 }, { -213, 10, -4 }, { -64, 10, -3 }, { -2431, 10, -4 }, { 1063, 10, -4 }, { -1795, 10, -4 }, { 947, 10, -4 }, { 1585, 10, -4 }, { 1331, 10, -4 }, { -562, 10, -4 }, { -176, 10, -4 }, { -3578, 10, -4 }, { 1578, 10, -4 }, { -2256, 10, -4 }, { 1377, 10, -4 }, { 2495, 10, -4 }, { -7397, 10, -4 }, { 15185, 10, -4 }, { 17266, 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 "000B3C6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 539302, 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 { 25435, 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 { "10967382 1 18339362959427579701", "11132069 177 18341607118309887608", "12173636 292 18411697725032966964", "12251169 10 18261103037783100904", "12346645 44 18410858737235824336", "13140716 1 18123196967962981371", "13380535 76 18339357474807304591", "13538477 17 18261667194622390618", "14325111 11 18410856542718552172", "14614273 12 18262232214739785325", "14648413 74 17689720762052937209", "14897335 6 18340481158547685991", "15042514 8 18266181819041205899", "15669948 3 18339076111626207830", "15775835 57 18334579053249957320", "16945 1 18411984688861648647", "17846911 113 18341888576317797145", "18186145 218 18058177124073133724", "20510252 161 18271251624164243800", "20645476 183 17896332457255254894", "20645477 56 18340772636878145540", "20871998 184 18199192960816998903", "21501502 16 18340200770108270679", "21524375 3 18341888550342297367", "2334 1 17763462116325076021", "23402539 116 18271236240040074887", "23463225 33 18261950748241927370", "23559900 14 18201725072573220652", "23598294 1 18336824316002073138", "2748010 2 18194130616256797895", "305870 269 18264205811893374771", "3071541 12 17980770332930701431", "43471831 8 18335980891630918579", "53812653 166 18272929397504480329", "53812653 8 18409169934720284556", "5706482 22 18340475699554789891", "6333449 129 18341331171177580933", "7097593 13 18042947814893553538", "7364860 26 17911518696925278079", "77492 1 17822568412802415420", "81228 2 18052805133540363674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 282, 10, 0 }, { 61, 10, -1 }, { 241, 10, -2 }, { 74, 10, -2 }, { 541, 10, -2 }, { 75, 10, -2 }, { -7, 10, -2 }, { -32, 10, -1 }, { -15, 10, -2 }, { -111, 10, -2 }, { 16, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { -39, 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 { 600965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1582, 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, 3, 5, 4, 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 { "22", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.5", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.55", "20 0.15", "21 0.15", "22 0.37", "23 0.37", "24 0.37", "3 -0.8", "6 0.12", "7 -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 { "5", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 4 5 6 8 9 11 rings", "6 4 5 7 10 12 13 rings" } } }, count { heavy-atom 14, 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 3 } } }