PC-Compounds ::= { { id { id cid 54676591 }, 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 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19 }, aid2 { 16, 12, 27, 10, 5, 7, 10, 6, 9, 8, 11, 8, 13, 15, 12, 14, 16, 17, 20, 16, 18, 22, 17, 21, 19, 23, 24, 19, 25, 26 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, 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, 26, 27 }, conformers { { x { { 33755, 10, -4 }, { 39915, 10, -4 }, { 3809, 10, -4 }, { -928, 10, -4 }, { 3626, 10, -4 }, { -7207, 10, -4 }, { -14802, 10, -4 }, { -18919, 10, -4 }, { 16996, 10, -4 }, { 8003, 10, -4 }, { -4673, 10, -4 }, { 26672, 10, -4 }, { -24134, 10, -4 }, { 19295, 10, -4 }, { -32734, 10, -4 }, { 22467, 10, -4 }, { 8621, 10, -4 }, { -37749, 10, -4 }, { -42014, 10, -4 }, { -12814, 10, -4 }, { 29456, 10, -4 }, { -21042, 10, -4 }, { -36212, 10, -4 }, { 10657, 10, -4 }, { -45095, 10, -4 }, { -52643, 10, -4 }, { 45292, 10, -4 } }, y { { 26864, 10, -4 }, { -2838, 10, -4 }, { 29187, 10, -4 }, { 6945, 10, -4 }, { -606, 10, -3 }, { -14666, 10, -4 }, { 6915, 10, -4 }, { -6505, 10, -4 }, { -10138, 10, -4 }, { 17732, 10, -4 }, { -28515, 10, -4 }, { 935, 10, -4 }, { 17426, 10, -4 }, { -23936, 10, -4 }, { -9417, 10, -4 }, { 13757, 10, -4 }, { -32967, 10, -4 }, { 14254, 10, -4 }, { 1026, 10, -4 }, { -35703, 10, -4 }, { -27806, 10, -4 }, { 27822, 10, -4 }, { -19713, 10, -4 }, { -43647, 10, -4 }, { 22267, 10, -4 }, { -1228, 10, -4 }, { 5271, 10, -4 } }, z { { 1, 10, -3 }, { -9, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 5, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { -1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424C6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 507267, 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 { 30758, 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 { "10319926 262 17623551457253501488", "10411042 1 17402049998834538283", "10493431 412 18267869569294552377", "10608611 8 18263642866699034013", "10693767 8 18058723581379279671", "10967382 1 18338797818940656071", "10980938 120 18337954493569605235", "1100329 8 18410569622008322410", "11471102 20 18338230441176594151", "11578080 2 16663733515301904030", "12173636 292 18266457804991086276", "12553582 1 17690566282099814555", "13140716 1 18410292501695777464", "13380535 76 18408603669036682819", "13583140 156 16806986931069242609", "138480 1 18122624946785754214", "13897977 150 18337669715952844079", "14790565 3 18338248132036954484", "15042514 8 17760086619896819698", "15196674 1 18410575131918320645", "15309172 13 18339089275669263265", "15442244 35 17980200786213273689", "15475509 8 16621263702137441877", "15536298 74 18199466575919135638", "16945 1 18266741474696026247", "193761 8 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17187555586638718259", "8272917 22 18341055108244635751", "84936 182 18201997724642873777", "9709674 26 18410015390838830035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37616, 10, -2 }, { 603, 10, -2 }, { 359, 10, -2 }, { 6, 10, -1 }, { 217, 10, -2 }, { 103, 10, -2 }, { 0, 10, 0 }, { -276, 10, -2 }, { 0, 10, 0 }, { -185, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 858935, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1972, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.14", "10 0.56", "11 -0.15", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "3 -0.57", "4 0.29", "5 -0.15", "7 -0.15", "9 0.03" } }, { 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 { 0, 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 { "6", "1 2 donor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 4 5 9 10 12 16 rings", "6 5 6 9 11 14 17 rings", "6 7 8 13 15 18 19 rings" } } }, count { heavy-atom 19, 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 } } }