PC-Compounds ::= { { id { id cid 8361 }, 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 }, element { o, o, o, 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, 4, 4, 4, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 8, 5, 26, 8, 5, 6, 8, 9, 10, 17, 12, 13, 11, 18, 11, 19, 20, 14, 21, 15, 22, 16, 23, 16, 24, 25 }, order { single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 5798, 10, -4 }, { -22806, 10, -4 }, { 1696, 10, -4 }, { -16445, 10, -4 }, { -2619, 10, -3 }, { -20118, 10, -4 }, { 19467, 10, -4 }, { -2386, 10, -4 }, { -39605, 10, -4 }, { -33535, 10, -4 }, { -43277, 10, -4 }, { 26236, 10, -4 }, { 25626, 10, -4 }, { 39877, 10, -4 }, { 39268, 10, -4 }, { 46393, 10, -4 }, { -12795, 10, -4 }, { -47304, 10, -4 }, { -36402, 10, -4 }, { -53724, 10, -4 }, { 21163, 10, -4 }, { 20079, 10, -4 }, { 45426, 10, -4 }, { 44343, 10, -4 }, { 57015, 10, -4 }, { -30864, 10, -4 } }, y { { 6452, 10, -4 }, { -22579, 10, -4 }, { -12638, 10, -4 }, { 531, 10, -4 }, { -9445, 10, -4 }, { 13916, 10, -4 }, { 3859, 10, -4 }, { -281, 10, -3 }, { -6034, 10, -4 }, { 17326, 10, -4 }, { 7351, 10, -4 }, { 9325, 10, -4 }, { -4064, 10, -4 }, { 6728, 10, -4 }, { -6658, 10, -4 }, { -1261, 10, -4 }, { 21939, 10, -4 }, { -13699, 10, -4 }, { 2775, 10, -3 }, { 10009, 10, -4 }, { 15548, 10, -4 }, { -8259, 10, -4 }, { 1093, 10, -3 }, { -1288, 10, -3 }, { -3281, 10, -4 }, { -28002, 10, -4 } }, z { { 3608, 10, -4 }, { -2016, 10, -4 }, { -9133, 10, -4 }, { -1005, 10, -4 }, { -667, 10, -4 }, { 379, 10, -4 }, { 2294, 10, -4 }, { -2806, 10, -4 }, { 1056, 10, -4 }, { 21, 10, -2 }, { 2438, 10, -4 }, { -838, 10, -3 }, { 11723, 10, -4 }, { -9695, 10, -4 }, { 10408, 10, -4 }, { -302, 10, -4 }, { 1, 10, -3 }, { 1334, 10, -4 }, { 3142, 10, -4 }, { 3769, 10, -4 }, { -15686, 10, -4 }, { 20057, 10, -4 }, { -18033, 10, -4 }, { 17722, 10, -4 }, { -1325, 10, -4 }, { -153, 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 "000020A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535473, 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 { 20297, 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 { "10616163 171 18336549407835705114", "10751810 167 18410016550210370484", "12107183 9 17538835884947931672", "12236239 1 18187365428759399608", "12251169 10 18334855004634799245", "12346177 29 17560509698778218207", "12670546 56 18261104188497005284", "13167823 11 18187083953350152994", "13380535 76 18343582906851827391", "13675066 3 18060415820295065610", "13760787 19 18333453153279746138", "13862211 1 18269833272315485775", "13897977 58 18335426780857030621", "14144814 61 18407757036435085072", "15042514 8 18340208617689214911", "15375358 24 17132111342713311864", "15669948 3 18411416258593332663", "16752209 62 18341880927028794967", "17804303 29 18271806856335948521", "17834072 33 17895196631494121242", "1813 80 17023470720845702382", "18186145 218 16877660167280215752", "19026448 5 18113337522394761632", "19050596 39 18113897169560550080", "19422 9 18187363246668047994", "200 152 17385720309482717473", "20233049 118 18272651238480093784", "20279233 1 16845574222994993444", "20281475 54 18187637020652579882", "20645477 70 15502640582280092538", "21267235 1 18334585645671276859", "2255824 54 17530966908467515528", "22646028 1 18259700103574030096", "23048698 100 17676205770982142328", "23175994 123 16845577525766991105", "23402539 116 18342166774814527997", "23402655 69 17894910715859083676", "23463225 33 18335136466784578326", "23559900 14 18129391410268325918", "300161 21 18260541238733449036", "42 15 18335980896189019322", "4214541 1 18409448076681262048", "474 4 17314800817765742580", "5104073 3 18335984246000033200", "573450 72 18408597054697051571", "58051976 100 18335423490843354318", "6430166 295 18341611490597157308", "69090 78 15195561308025962636", "77492 1 18113898277688492500", "77779 3 18260268551127820768", "8272917 22 17968659302761398522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 941, 10, -2 }, { 152, 10, -2 }, { 93, 10, -2 }, { 229, 10, -2 }, { 23, 10, -2 }, { -4, 10, -2 }, { -75, 10, -2 }, { -61, 10, -2 }, { -131, 10, -2 }, { 12, 10, -2 }, { 77, 10, -2 }, { 5, 10, -2 }, { -84, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 677569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 30, 4, 35, 34, 2, 20, 31, 3, 36, 12, 39, 6, 28, 40, 32, 9, 23, 5, 43, 8, 24, 38, 41, 7, 33, 21, 42, 17, 10, 25, 27, 22, 26, 11, 18, 19, 14, 13, 16, 29, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "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 0.45", "3 -0.57", "4 0.09", "5 0.08", "6 -0.15", "7 0.08", "8 0.63", "9 -0.15" } }, { 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 { 3, 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 { "4", "1 2 donor", "1 3 acceptor", "6 4 5 6 9 10 11 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 4 } } }