PC-Compounds ::= { { id { id cid 70288560 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 11, 8, 22, 8, 5, 6, 7, 15, 6, 8, 16, 17, 18, 9, 10, 11, 19, 12, 20, 13, 13, 21, 14, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 6, below 16, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -27836, 10, -4 }, { 32638, 10, -4 }, { 45527, 10, -4 }, { 12569, 10, -4 }, { 21984, 10, -4 }, { 20229, 10, -4 }, { -2127, 10, -4 }, { 34617, 10, -4 }, { -7627, 10, -4 }, { -10384, 10, -4 }, { -21385, 10, -4 }, { -24141, 10, -4 }, { -29641, 10, -4 }, { -44425, 10, -4 }, { 15917, 10, -4 }, { 17833, 10, -4 }, { 28206, 10, -4 }, { 151, 10, -2 }, { -1171, 10, -4 }, { -6242, 10, -4 }, { -30418, 10, -4 }, { 41091, 10, -4 }, { -48874, 10, -4 }, { -46728, 10, -4 }, { -49332, 10, -4 } }, y { { -24933, 10, -4 }, { -15191, 10, -4 }, { -1234, 10, -4 }, { 662, 10, -3 }, { 11, 10, -2 }, { 15939, 10, -4 }, { 5065, 10, -4 }, { -5045, 10, -4 }, { -7626, 10, -4 }, { 16308, 10, -4 }, { -9074, 10, -4 }, { 14858, 10, -4 }, { 2168, 10, -4 }, { 1045, 10, -4 }, { 6335, 10, -4 }, { -3281, 10, -4 }, { 21746, 10, -4 }, { 21086, 10, -4 }, { -16382, 10, -4 }, { 26253, 10, -4 }, { 2373, 10, -3 }, { -19239, 10, -4 }, { -5022, 10, -4 }, { -3428, 10, -4 }, { 10837, 10, -4 } }, z { { 275, 10, -3 }, { -7827, 10, -4 }, { 4893, 10, -4 }, { -4965, 10, -4 }, { 5334, 10, -4 }, { 3961, 10, -4 }, { -3044, 10, -4 }, { 93, 10, -3 }, { -1244, 10, -4 }, { -3053, 10, -4 }, { 55, 10, -3 }, { -1261, 10, -4 }, { 541, 10, -4 }, { 2436, 10, -4 }, { -15317, 10, -4 }, { 14362, 10, -4 }, { -531, 10, -4 }, { 12003, 10, -4 }, { -1285, 10, -4 }, { -4494, 10, -4 }, { -1307, 10, -4 }, { -10722, 10, -4 }, { -5521, 10, -4 }, { 12162, 10, -4 }, { 2148, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043084B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320087, 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 { 20351, 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 18412819188112193288", "11132069 177 18409725179618428033", "11769659 78 18334853973721328923", "12032990 46 18335707152269511833", "12119455 92 17346595245129115677", "12251169 10 18413389843078337257", "124424 183 17988921167293667857", "12500047 106 18335128744423110085", "12932764 1 17313371344779123821", "13296908 3 18263362649825870779", "13581323 91 18410293596806955636", "14115302 16 18186809092717900437", "14144814 61 18336543815898392952", "14252887 29 18130509648143208050", "14965852 173 18409447015824145107", "15219456 202 18129662993523578588", "15653759 3 18412543214972342392", "16945 1 18335129865541319573", "17804303 29 18411142419825738213", "17834074 16 18411421695826808914", "18186145 218 16370999775851250917", "19141452 34 18342177786910584815", "19422 9 18188776166000868068", "200 152 17632283580514843493", "20201158 50 18343019969466692734", "20279233 1 18343302552692626390", "20281407 28 18410862057556676570", "20281475 54 18334293167478918718", "20361792 2 16660639678485777060", "20510252 161 18271242703691782569", "20871998 184 18271807968663958583", "21501502 16 18338238300592420236", "22445834 79 18114174199045675475", "22485316 2 18259980466433779506", "23402539 116 18271516542786008797", "23463225 33 18408324401604220293", "23559900 14 18340199799498688792", "2748010 2 18337386170722847013", "42 15 18410294704982247537", "43471831 8 18115304445660362427", "449060 23 18259981600057349154", "474 4 13613943557271275082", "5104073 3 18339641251722774656", "57812782 119 18343016683647860725", "69090 78 18272645753743358391", "7364860 26 18338518676532711572", "8809292 202 18334860545174461203", "9709674 26 18342177760639731790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27824, 10, -2 }, { 753, 10, -2 }, { 195, 10, -2 }, { 73, 10, -2 }, { 288, 10, -2 }, { 6, 10, -1 }, { 1, 10, -2 }, { 19, 10, -1 }, { -86, 10, -2 }, { -104, 10, -2 }, { 3, 10, -2 }, { 19, 10, -2 }, { 2, 10, -2 }, { 41, 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 { 57899, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 10, 4, 6, 2, 9, 3, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.14", "14 0.14", "15 0.1", "16 0.1", "17 0.1", "18 0.1", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.5", "3 -0.57", "4 -0.07", "5 -0.1", "6 -0.2", "7 -0.03", "8 0.72", "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 { 26, 10, -1 } }, { 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 acceptor", "1 3 acceptor", "3 2 3 8 anion", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }