PC-Compounds ::= { { id { id cid 5359485 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 17, 17, 17, 18, 19 }, aid2 { 10, 15, 12, 27, 16, 28, 18, 29, 15, 7, 9, 10, 8, 11, 12, 15, 13, 17, 14, 18, 20, 19, 16, 21, 16, 22, 23, 24, 25, 19, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -6709, 10, -4 }, { 35435, 10, -4 }, { -50464, 10, -4 }, { 3297, 10, -3 }, { 13501, 10, -4 }, { -886, 10, -3 }, { 5785, 10, -4 }, { 13532, 10, -4 }, { -17659, 10, -4 }, { -14688, 10, -4 }, { 12663, 10, -4 }, { 27562, 10, -4 }, { -31551, 10, -4 }, { -28515, 10, -4 }, { 7171, 10, -4 }, { -36973, 10, -4 }, { -13912, 10, -4 }, { 26633, 10, -4 }, { 34078, 10, -4 }, { 8102, 10, -4 }, { -38391, 10, -4 }, { -32539, 10, -4 }, { -8599, 10, -4 }, { -22724, 10, -4 }, { -8602, 10, -4 }, { 44935, 10, -4 }, { 44804, 10, -4 }, { -52424, 10, -4 }, { 2635, 10, -3 } }, y { { 21186, 10, -4 }, { 18128, 10, -4 }, { 2273, 10, -4 }, { -29083, 10, -4 }, { 31417, 10, -4 }, { -3147, 10, -4 }, { -4183, 10, -4 }, { 755, 10, -3 }, { -14095, 10, -4 }, { 9547, 10, -4 }, { -16466, 10, -4 }, { 6988, 10, -4 }, { -12273, 10, -4 }, { 11565, 10, -4 }, { 20943, 10, -4 }, { 547, 10, -4 }, { -28566, 10, -4 }, { -17026, 10, -4 }, { -5305, 10, -4 }, { -26154, 10, -4 }, { -20735, 10, -4 }, { 21658, 10, -4 }, { -31287, 10, -4 }, { -35123, 10, -4 }, { -3128, 10, -3 }, { -586, 10, -3 }, { 15526, 10, -4 }, { 118, 10, -2 }, { -36204, 10, -4 } }, z { { -3, 10, -4 }, { -18, 10, -4 }, { -16, 10, -4 }, { -5, 10, -4 }, { 15, 10, -4 }, { 6, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -5, 10, -4 }, { 9175, 10, -4 }, { 0, 10, 0 }, { -9178, 10, -4 }, { -5, 10, -4 }, { -2, 10, -3 }, { -2, 10, -3 }, { -5, 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 "0051C77D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788482, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3557, 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 { "10411042 1 18122626046166006886", "10608611 8 18409445912197047501", "10616163 171 18194967571817120631", "10967382 1 18410856568293079654", "11132069 177 18337947999621368752", "11471102 20 18410289229094163005", "11578080 2 17241587452275332140", "11680986 33 18336271231720360323", "116883 192 18126289631999769902", "12507560 14 18271242716571065111", "12553582 1 18411133632496607030", "13140716 1 18124029297801445344", "13221675 6 18410012169322603579", "138480 1 18410573977047241952", "14178342 30 18124859399215884434", "14790565 3 18051145704232977193", "15042514 8 17400638221709701146", "15196674 1 18410856606921379079", "15442244 35 18340207375593690849", "15536298 74 18342457040803309658", "16945 1 18338516459843588421", "193761 8 18122625217336895943", "19591789 44 18265896848192575235", "20510252 161 18127406752798300328", "20645477 70 18411134719223878119", "20739085 24 18120964744510576113", "21267235 1 18411146804945402659", "21501502 16 18267020755239815375", "221490 88 18335991946802684075", "2334 1 18410575046055910978", "23402539 116 18198892617996137975", "23463225 33 18411138004636235686", "23559900 14 18412541024876534082", "2748010 2 18266172842463851764", "335352 9 18410856546765457119", "34934 24 18340199790813314822", "350125 39 18266182729468394273", "5104073 3 18410856577183890459", "69090 78 18411978066338725711", "7364860 26 18412825823852119560", "7832392 63 18340484568562152694", "8809292 202 18333735744668574011", "9709674 26 18338520845185221319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 667, 10, -2 }, { 31, 10, -1 }, { 59, 10, -2 }, { 306, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { 74, 10, -2 }, { 0, 10, 0 }, { -17, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 814559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1898, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.23", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.63", "16 0.08", "17 0.14", "18 0.08", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 6 7 8 10 15 rings", "6 6 9 10 13 14 16 rings", "6 7 8 11 12 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 147 } } }