PC-Compounds ::= { { id { id cid 2603 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { cl, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12 }, aid2 { 9, 3, 6, 19, 12, 13, 14, 7, 8, 9, 15, 10, 16, 11, 11, 17, 18, 13, 14 }, order { single, single, single, single, double, triple, triple, double, single, single, single, double, single, double, 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 }, conformers { { x { { 46509, 10, -4 }, { -3643, 10, -4 }, { -13916, 10, -4 }, { -44088, 10, -4 }, { -31004, 10, -4 }, { 9652, 10, -4 }, { 20266, 10, -4 }, { 12184, 10, -4 }, { 3341, 10, -3 }, { 25329, 10, -4 }, { 35942, 10, -4 }, { -25954, 10, -4 }, { -35965, 10, -4 }, { -28722, 10, -4 }, { 18275, 10, -4 }, { 4172, 10, -4 }, { 27305, 10, -4 }, { 46133, 10, -4 }, { -5055, 10, -4 } }, y { { -15369, 10, -4 }, { -453, 10, -3 }, { 4161, 10, -4 }, { 18014, 10, -4 }, { -25965, 10, -4 }, { 179, 10, -4 }, { -8872, 10, -4 }, { 13897, 10, -4 }, { -4206, 10, -4 }, { 18562, 10, -4 }, { 951, 10, -3 }, { -521, 10, -4 }, { 9727, 10, -4 }, { -14587, 10, -4 }, { -19567, 10, -4 }, { 21236, 10, -4 }, { 29243, 10, -4 }, { 13291, 10, -4 }, { -14561, 10, -4 } }, z { { 2, 10, -4 }, { -5, 10, -4 }, { -12, 10, -4 }, { 19, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { 9, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { -1, 10, -3 }, { -2, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { -14, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { -9, 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 "00000A2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 371977, 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 { 25372, 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 18339640147969212025", "11405975 8 18411138030400680634", "11471102 20 18410853240052381348", "124424 183 17846213332716147601", "12500047 106 18410851045329049471", "13296908 3 18411418448836619518", "13675066 3 18059850679982111522", "13760787 19 18334299768648408950", "14325111 11 18338797917672143360", "14965852 173 18410292536255832623", "15196674 1 18410574007006102242", "15442244 35 18410573976862255424", "18186145 218 17967525774934297278", "19422 9 18336829783395103398", "20281475 54 18334012809014246662", "20645477 56 18408888417311138477", "20645477 70 18342738490311222070", "21501502 16 18336266846162949676", "221490 88 18336553836310535970", "22485316 2 18409165506925584954", "23402539 116 18201148863786822285", "23402655 69 18409731768156555196", "23559900 14 18343016671459141890", "4214541 1 18410575080711002977", "5104073 3 18411699911065481818", "53777708 50 18265340675544650717", "58051976 100 18408603656325828383", "633830 44 17168148952931411720", "77779 3 18410013268591599252", "8809292 202 18334580126696336834", "93112 12 18410855464644746669", "9709674 26 18264211481308572154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27006, 10, -2 }, { 91, 10, -1 }, { 218, 10, -2 }, { 6, 10, -1 }, { 164, 10, -2 }, { 48, 10, -2 }, { 0, 10, 0 }, { 78, 10, -2 }, { 0, 10, 0 }, { 86, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { 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 { 551058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1524, 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, 4, 3, 6, 7, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.66", "13 0.45", "14 0.45", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.46", "3 -0.49", "4 -0.56", "5 -0.56", "6 0.1", "7 -0.15", "8 -0.15", "9 0.18" } }, { 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 { 2, 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 { "5", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }