PC-Compounds ::= { { id { id cid 16103465 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, s, s, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 7, 9, 6, 12, 8, 13, 15, 21, 15, 7, 8, 10, 9, 11, 12, 14, 13, 16, 17, 15, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, 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 }, conformers { { x { { 11803, 10, -4 }, { 20172, 10, -4 }, { -13174, 10, -4 }, { -45461, 10, -4 }, { -43386, 10, -4 }, { 13208, 10, -4 }, { 21828, 10, -4 }, { -214, 10, -4 }, { -3345, 10, -4 }, { 35325, 10, -4 }, { -17422, 10, -4 }, { 35705, 10, -4 }, { -23802, 10, -4 }, { 46639, 10, -4 }, { -37874, 10, -4 }, { -22401, 10, -4 }, { 44513, 10, -4 }, { 46389, 10, -4 }, { 46386, 10, -4 }, { 56219, 10, -4 }, { -55058, 10, -4 } }, y { { -19303, 10, -4 }, { 20737, 10, -4 }, { 13091, 10, -4 }, { -9499, 10, -4 }, { 13137, 10, -4 }, { 5378, 10, -4 }, { -5242, 10, -4 }, { 2301, 10, -4 }, { -11015, 10, -4 }, { -817, 10, -4 }, { -12911, 10, -4 }, { 13039, 10, -4 }, { -606, 10, -4 }, { -1021, 10, -3 }, { 192, 10, -3 }, { -22522, 10, -4 }, { 19309, 10, -4 }, { -16615, 10, -4 }, { -16616, 10, -4 }, { -4906, 10, -4 }, { -7466, 10, -4 } }, z { { 3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -9, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { -3, 10, -4 }, { 8876, 10, -4 }, { -888, 10, -3 }, { -5, 10, -4 }, { -14, 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 "00F5B82900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 517308, 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 { 30796, 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 { "10608611 8 18409164428609413669", "10967382 1 18410575093590597636", "11132069 177 18411693313921978296", "11401426 45 18272645740657885802", "11471102 20 18410853269911203220", "12032990 46 18409171021204644091", "13140716 1 18337949116444682714", "13221675 6 18410572877060568198", "13380535 76 18410576188491273235", "13571099 22 18272375282593977760", "13675066 3 18272367598454471194", "13690532 89 18410855443291261962", "13862211 1 18410568479109398882", "13922767 16 18413668019826074312", "14115302 16 17895205414997926702", "14325111 11 18410856606884494784", "14415576 193 18409732875957339820", "14911166 2 18411144623734726974", "15099037 51 18411421696227657798", "15196674 1 18410856576825128389", "15442244 35 18124034524749835402", "15536298 74 18342175596218599584", "15775835 57 18410858801850218420", "16945 1 18411709772331595442", "17802600 8 18410007728184287044", "17804303 29 18409452483623461604", "18175812 5 18187649136491317894", "18186145 218 18114173155315809757", "18522853 276 18342736304346844112", "193761 8 17617941331724843910", "200 152 18059852861566943977", "20645477 70 18413390925816459902", "21267235 1 18410864273744334319", "21452121 103 18271795874474052568", "21501502 16 18267300026924683502", "221490 88 18264214775569359858", "22854114 111 18335420179386580628", "23402539 116 18273206482776551685", "23402655 69 18343298146050997037", "23463225 33 18408321069205490090", "23558518 356 17683239532102611274", "23559900 14 18272368703047140736", "25 1 18408319982167405054", "2748010 2 18194124250920099174", "335352 9 18338798914099184286", "4214541 1 18410856551514163085", "474 4 17314516035611375332", "4990 188 18131358496446524150", "5104073 3 18410856581135771505", "528886 8 18411414042268758754", "53655031 270 18412545375208900064", "53812653 166 18412259549688820440", "69090 78 18343016717991917911", "7364860 26 18269274573667472470", "77779 3 18410013264423238989", "8809292 202 18259990400355837058", "9709674 26 18411706486581907023", "9981440 41 17473817807170935896", "9999458 23 18113620101373395854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3085, 10, -1 }, { 815, 10, -2 }, { 194, 10, -2 }, { 62, 10, -2 }, { 323, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { 0, 10, 0 }, { -6, 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 { 656382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1761, 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, 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 { "18", "1 -0.14", "10 -0.19", "11 -0.16", "12 -0.11", "13 -0.05", "14 0.18", "15 0.81", "16 0.15", "17 0.15", "2 -0.11", "21 0.5", "3 -0.11", "4 -0.65", "5 -0.57", "6 0.07", "7 0.08", "8 0.07", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 4 acceptor", "1 5 acceptor", "3 4 5 15 anion", "5 1 6 7 8 9 rings", "5 2 6 7 10 12 rings", "5 3 8 9 11 13 rings" } } }, count { heavy-atom 15, 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 } } }