PC-Compound ::= { id { id cid 4461606 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, f, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13 }, aid2 { 14, 12, 7, 8, 9, 7, 11, 8, 14, 13, 14, 10, 12, 11, 15, 16, 17, 18, 19, 13, 20 }, order { single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 { { -32951, 10, -4 }, { -227, 10, -4 }, { 11379, 10, -4 }, { 31728, 10, -4 }, { -984, 10, -3 }, { -29575, 10, -4 }, { 18864, 10, -4 }, { -2411, 10, -4 }, { 20139, 10, -4 }, { 12758, 10, -4 }, { 32592, 10, -4 }, { -7761, 10, -4 }, { -21541, 10, -4 }, { -23156, 10, -4 }, { 17205, 10, -4 }, { 20576, 10, -4 }, { 5861, 10, -4 }, { 7593, 10, -4 }, { 42125, 10, -4 }, { -26651, 10, -4 } }, y { { 2096, 10, -3 }, { -25509, 10, -4 }, { -828, 10, -4 }, { 8081, 10, -4 }, { 9022, 10, -4 }, { -4493, 10, -4 }, { 10155, 10, -4 }, { -21, 10, -2 }, { -10512, 10, -4 }, { 22674, 10, -4 }, { -4785, 10, -4 }, { -14597, 10, -4 }, { -15199, 10, -4 }, { 7131, 10, -4 }, { -20219, 10, -4 }, { 29352, 10, -4 }, { 20858, 10, -4 }, { 28043, 10, -4 }, { -9231, 10, -4 }, { -24594, 10, -4 } }, z { { 3783, 10, -4 }, { -3615, 10, -4 }, { 1087, 10, -4 }, { -557, 10, -4 }, { 2275, 10, -4 }, { -658, 10, -4 }, { -2294, 10, -4 }, { 493, 10, -4 }, { 5249, 10, -4 }, { -7261, 10, -4 }, { 4139, 10, -4 }, { -1874, 10, -4 }, { -2349, 10, -4 }, { 1582, 10, -4 }, { 8992, 10, -4 }, { -11048, 10, -4 }, { -15562, 10, -4 }, { 753, 10, -4 }, { 6599, 10, -4 }, { -4158, 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 "0044142600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 322954, 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 { 2562, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 228 17839473193536799745", "10967382 1 18194401087173972009", "12202030 40 15695497270922823054", "12251169 10 18334298647667245521", "12491281 212 18335427884462996784", "12696612 119 18334019401535929356", "13380535 76 18339641123374908219", "14144814 61 18408884053117703800", "14325111 11 18411699872178738161", "14897335 6 18270394963384014081", "14993402 34 18408602556729440804", "15442244 35 18409445860815552648", "15775835 57 18334582329967190684", "16945 1 18266461099225629634", "20510252 161 18202005468711092153", "20559304 39 18336266859269514512", "20871998 184 18058171807109798079", "21501502 16 18336547217412394412", "21524375 3 18339077082494480041", "2334 1 18410292523070237356", "23402539 116 18201706362587689132", "23463225 33 18335979753627751586", "23552423 10 18046060725041664782", "23559900 14 17989204816483627386", "2748010 2 17040909863724009918", "528886 8 18339073796274773552", "63268167 104 18186795911373747292", "6992083 37 18334859402570852429", "7364860 26 17913209750240914911", "7832392 63 18410293596997021960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26279, 10, -2 }, { 516, 10, -2 }, { 236, 10, -2 }, { 7, 10, -1 }, { 22, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 153, 10, -2 }, { -67, 10, -2 }, { 74, 10, -2 }, { 36, 10, -2 }, { -6, 10, -2 }, { 8, 10, -2 }, { -66, 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 { 56303, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1475, 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 "2012.02.08" }, value ivec { 2, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.18", "10 0.18", "11 0.08", "12 0.19", "13 0.16", "14 0.8", "15 0.15", "19 0.15", "2 -0.19", "20 0.15", "3 0.33", "4 -0.57", "5 -0.62", "6 -0.62", "7 0.01", "8 0.29", "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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "3 3 4 7 cation", "3 3 5 8 cation", "3 5 6 14 cation", "5 3 4 7 9 11 rings", "6 5 6 8 12 13 14 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 1 } }