PC-Compound ::= { id { id cid 6435586 }, 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 }, element { o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 5, 10, 24, 22, 23, 6, 7, 9, 13, 11, 25, 10, 14, 15, 12, 26, 12, 27, 28, 19, 29, 16, 30, 17, 31, 18, 32, 18, 33, 34, 20, 35, 21, 36, 22, 23 }, order { double, single, single, single, triple, triple, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 29, right 19, rtop 20, rbottom 35, parity same, type planar } }, 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 }, conformers { { x { { -27438, 10, -4 }, { -10771, 10, -4 }, { 41135, 10, -4 }, { 36799, 10, -4 }, { -1107, 10, -4 }, { 10541, 10, -4 }, { -3672, 10, -4 }, { -30748, 10, -4 }, { 19869, 10, -4 }, { -23013, 10, -4 }, { 5655, 10, -4 }, { 17427, 10, -4 }, { 13447, 10, -4 }, { -44639, 10, -4 }, { -24269, 10, -4 }, { -52048, 10, -4 }, { -3168, 10, -3 }, { -45569, 10, -4 }, { 20208, 10, -4 }, { 25536, 10, -4 }, { 32353, 10, -4 }, { 37182, 10, -4 }, { 348, 10, -2 }, { -8517, 10, -4 }, { -12465, 10, -4 }, { 29097, 10, -4 }, { 3769, 10, -4 }, { 24688, 10, -4 }, { 9727, 10, -4 }, { -49889, 10, -4 }, { -13461, 10, -4 }, { -62864, 10, -4 }, { -26633, 10, -4 }, { -51337, 10, -4 }, { 21636, 10, -4 }, { 23829, 10, -4 } }, y { { -1685, 10, -3 }, { -9039, 10, -4 }, { 18281, 10, -4 }, { 36252, 10, -4 }, { -19386, 10, -4 }, { -18504, 10, -4 }, { -30359, 10, -4 }, { 3869, 10, -4 }, { -28856, 10, -4 }, { -8235, 10, -4 }, { -40709, 10, -4 }, { -39959, 10, -4 }, { -7062, 10, -4 }, { 3621, 10, -4 }, { 15728, 10, -4 }, { 15231, 10, -4 }, { 27338, 10, -4 }, { 2709, 10, -3 }, { 4027, 10, -4 }, { 5924, 10, -4 }, { 16636, 10, -4 }, { 17513, 10, -4 }, { 2745, 10, -3 }, { -1534, 10, -4 }, { -31789, 10, -4 }, { -28444, 10, -4 }, { -49363, 10, -4 }, { -48019, 10, -4 }, { -777, 10, -3 }, { -5526, 10, -4 }, { 16524, 10, -4 }, { 15037, 10, -4 }, { 36598, 10, -4 }, { 36134, 10, -4 }, { 11808, 10, -4 }, { -2136, 10, -4 } }, z { { -12009, 10, -4 }, { 2543, 10, -4 }, { -27804, 10, -4 }, { 12786, 10, -4 }, { 2098, 10, -4 }, { 9549, 10, -4 }, { -5978, 10, -4 }, { -1964, 10, -4 }, { 8912, 10, -4 }, { -424, 10, -3 }, { -6615, 10, -4 }, { 831, 10, -4 }, { 18106, 10, -4 }, { -3215, 10, -4 }, { 1489, 10, -4 }, { -1012, 10, -4 }, { 3692, 10, -4 }, { 2441, 10, -4 }, { 14354, 10, -4 }, { 979, 10, -4 }, { -3515, 10, -4 }, { -16918, 10, -4 }, { 5491, 10, -4 }, { 8991, 10, -4 }, { -1206, 10, -3 }, { 14652, 10, -4 }, { -12904, 10, -4 }, { 334, 10, -4 }, { 28297, 10, -4 }, { -5844, 10, -4 }, { 2195, 10, -4 }, { -1978, 10, -4 }, { 6292, 10, -4 }, { 4138, 10, -4 }, { 21787, 10, -4 }, { -614, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062330200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 690234, 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 { 30446, 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 { "10498660 4 18339917225157906865", "10688039 33 17184752390054563051", "10763959 59 17688302396765344189", "10937287 8 18338230582583733496", "10940486 97 18057024827308885710", "11200772 48 18192459509481421492", "11582403 64 16124388144162820858", "12173636 292 18194677292289198734", "12422481 6 17759206671793232794", "12788726 201 17396428672416666334", "13583140 156 17317311823461522291", "13828863 39 14491904760323740172", "138480 1 17980194193127387537", "13965767 371 18114727283628418908", "14114211 68 18191613932661848549", "14251757 17 17345495746096358036", "14955137 171 18194116322722214266", "15003188 100 17616794554399513077", "15163728 17 18189637049414594206", "151778 21 18340207380258137737", "15210252 30 17832722170699248982", "1601671 61 18124023534430315138", "16991981 162 17324401821586365004", "17818456 19 18120913244047963848", "17980427 23 18052221104235782546", "18785283 64 18263365789405181923", "20567600 9 18339367348773763397", "20671657 1 18268708320783493009", "20739085 24 18050554154450859634", "21033650 10 17610914761377180556", "21860390 5 17982162323357452031", "23366157 5 18190459355516735819", "23557571 272 17550110707182187008", "23559900 14 18123743167760388307", "2637199 183 18335711537220280420", "474 4 18040997323803750273", "6086070 43 17322648805647356005", "6287921 2 18336544898404205471", "9981440 41 18264480857430625123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45252, 10, -2 }, { 905, 10, -2 }, { 546, 10, -2 }, { 151, 10, -2 }, { 942, 10, -2 }, { 23, 10, -1 }, { -56, 10, -2 }, { -988, 10, -2 }, { -166, 10, -2 }, { -516, 10, -2 }, { -25, 10, -2 }, { -212, 10, -2 }, { -74, 10, -2 }, { -142, 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 { 968869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2449, 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 "2010.05.05" }, value ivec { 1, 4, 5, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "36", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 0.13", "22 0.49", "23 0.49", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.56", "5 0.12", "6 0.03", "7 -0.15", "8 0.09", "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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 9 11 12 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }