PC-Compounds ::= { { id { id cid 5281665 }, 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, 30, 31 }, element { o, o, o, o, o, o, c, 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, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 9, 12, 28, 13, 29, 15, 30, 10, 21, 31, 8, 10, 12, 13, 11, 14, 14, 17, 18, 16, 15, 22, 16, 23, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, double, 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, 30, 31 }, conformers { { x { { -94, 10, -4 }, { -39916, 10, -4 }, { -1584, 10, -3 }, { -43398, 10, -4 }, { -15665, 10, -4 }, { 63133, 10, -4 }, { -19683, 10, -4 }, { -13698, 10, -4 }, { 8032, 10, -4 }, { -11095, 10, -4 }, { 22481, 10, -4 }, { -33597, 10, -4 }, { -21617, 10, -4 }, { 3472, 10, -4 }, { -35519, 10, -4 }, { -41495, 10, -4 }, { 31489, 10, -4 }, { 27203, 10, -4 }, { 45138, 10, -4 }, { 40851, 10, -4 }, { 49818, 10, -4 }, { 9841, 10, -4 }, { -5233, 10, -3 }, { 28222, 10, -4 }, { 2045, 10, -3 }, { 52018, 10, -4 }, { 44443, 10, -4 }, { -33453, 10, -4 }, { -229, 10, -2 }, { -52734, 10, -4 }, { 6785, 10, -3 } }, y { { -6367, 10, -4 }, { 21238, 10, -4 }, { -28395, 10, -4 }, { -25998, 10, -4 }, { 31235, 10, -4 }, { -6766, 10, -4 }, { 7979, 10, -4 }, { -4593, 10, -4 }, { 4847, 10, -4 }, { 19902, 10, -4 }, { 1806, 10, -4 }, { 9187, 10, -4 }, { -1606, 10, -3 }, { 1746, 10, -3 }, { -14896, 10, -4 }, { -23, 10, -2 }, { 1086, 10, -3 }, { -10144, 10, -4 }, { 7984, 10, -4 }, { -13022, 10, -4 }, { -3956, 10, -4 }, { 26202, 10, -4 }, { -137, 10, -3 }, { 20163, 10, -4 }, { -17352, 10, -4 }, { 15104, 10, -4 }, { -22332, 10, -4 }, { 2845, 10, -3 }, { -35079, 10, -4 }, { -23274, 10, -4 }, { 586, 10, -4 } }, z { { 306, 10, -4 }, { -994, 10, -4 }, { 1534, 10, -4 }, { 1514, 10, -4 }, { -1574, 10, -4 }, { 308, 10, -4 }, { -379, 10, -4 }, { 26, 10, -3 }, { -391, 10, -4 }, { -1028, 10, -4 }, { -216, 10, -4 }, { -386, 10, -4 }, { 901, 10, -4 }, { -975, 10, -4 }, { 894, 10, -4 }, { 251, 10, -4 }, { 5443, 10, -4 }, { -5697, 10, -4 }, { 5617, 10, -4 }, { -5522, 10, -4 }, { 134, 10, -4 }, { -1644, 10, -4 }, { 246, 10, -4 }, { 10012, 10, -4 }, { -10243, 10, -4 }, { 10098, 10, -4 }, { -9822, 10, -4 }, { -1425, 10, -4 }, { 1918, 10, -4 }, { 1406, 10, -4 }, { 4588, 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 "0050978100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633578, 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 { 45705, 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 18268410396852224786", "10411042 1 18193840564584324971", "10493431 412 18197507221167483977", "105312 117 17678162803475793349", "10616163 171 18411138021953618726", "11315181 36 18186519917191875356", "12107183 9 17613992994286204490", "12236239 1 17530686481457563284", "12507560 40 18272646891994087792", "13140716 1 18339368560355448065", "13288520 33 18411139142718095159", "13402501 40 18343303660794448630", "13544592 145 18127703633991428870", "14790565 3 17835808491232988513", "15042514 8 18408890654925503937", "15196674 1 18411136961233554256", "15352361 1 18338797926299202623", "15375358 24 18272088279720265190", "17804303 29 18412828001274068000", "1813 80 17603301587614309868", "18927931 339 18411142432689710239", "19141452 34 18201161044002817655", "200 152 17346591954841190836", "20510252 161 18271243811698366905", "21033648 29 17560786737048255674", "21065198 57 18413669102273955352", "21267235 1 18336835272352991995", "22122407 14 15985110746723953203", "221490 88 18412546544004701848", "2297311 6 18340779195124018468", "23366157 5 17824824687825148796", "23402539 116 18410849953990644662", "23557571 272 18341900705479293470", "23559900 14 18341891845225557764", "23845131 108 17619929261950205777", "26918003 58 18201998803127602768", "3004659 81 18113614629468879694", "335352 9 18410011057643447101", "4214541 1 18411419492693085488", "5104073 3 18342453742817144368", "559249 180 18261949653115327538", "59755656 215 18408601431796649623", "67856867 119 18188495787111867028", "77779 3 18411982464295299640", "8809292 202 18410013243038086386", "9709674 26 18271811164172387366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1068, 10, -2 }, { 266, 10, -2 }, { 66, 10, -2 }, { 1026, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -315, 10, -2 }, { 4, 10, -1 }, { -299, 10, -2 }, { -4, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { 67, 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 { 891144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2084, 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 "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 { "31", "1 -0.16", "10 0.47", "11 0.03", "12 0.08", "13 0.08", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 1 7 8 9 10 14 rings", "6 11 17 18 19 20 21 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 21, 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 104 } } }