PC-Compounds ::= { { id { id cid 10144 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 8, 17, 12, 17, 14, 10, 19, 6, 7, 8, 9, 10, 11, 15, 12, 13, 16, 14, 14, 18, 13, 22, 20, 23, 19, 24, 25, 26, 21, 27, 28, 21, 29, 30 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13052, 10, -4 }, { 35609, 10, -4 }, { -26788, 10, -4 }, { -1642, 10, -4 }, { 2476, 10, -4 }, { 5733, 10, -4 }, { -11861, 10, -4 }, { 13396, 10, -4 }, { 19229, 10, -4 }, { -4013, 10, -4 }, { -21949, 10, -4 }, { 26466, 10, -4 }, { 29688, 10, -4 }, { -18259, 10, -4 }, { -16292, 10, -4 }, { 21931, 10, -4 }, { 27001, 10, -4 }, { -35604, 10, -4 }, { 11282, 10, -4 }, { -29904, 10, -4 }, { -3955, 10, -3 }, { 4008, 10, -3 }, { -9403, 10, -4 }, { 32104, 10, -4 }, { 2914, 10, -3 }, { 29139, 10, -4 }, { -43272, 10, -4 }, { 12963, 10, -4 }, { -32904, 10, -4 }, { -50094, 10, -4 } }, y { { -27352, 10, -4 }, { -19317, 10, -4 }, { 23986, 10, -4 }, { 32196, 10, -4 }, { -5006, 10, -4 }, { 8865, 10, -4 }, { -9036, 10, -4 }, { -13704, 10, -4 }, { 13422, 10, -4 }, { 1886, 10, -3 }, { 857, 10, -4 }, { -9213, 10, -4 }, { 417, 10, -3 }, { 15198, 10, -4 }, { -22396, 10, -4 }, { 27148, 10, -4 }, { -30797, 10, -4 }, { -2423, 10, -4 }, { 35986, 10, -4 }, { -2571, 10, -3 }, { -15737, 10, -4 }, { 7318, 10, -4 }, { -30761, 10, -4 }, { 3095, 10, -3 }, { -36817, 10, -4 }, { -36824, 10, -4 }, { 5277, 10, -4 }, { 46704, 10, -4 }, { -36152, 10, -4 }, { -18322, 10, -4 } }, z { { 11, 10, -4 }, { 13, 10, -4 }, { 9, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 8, 10, -4 }, { -21, 10, -4 }, { -9, 10, -4 }, { 9, 10, -4 }, { 12, 10, -4 }, { -4, 10, -4 }, { -14, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -38, 10, -4 }, { -11, 10, -4 }, { -8896, 10, -4 }, { 8909, 10, -4 }, { 23, 10, -4 }, { -4, 10, -4 }, { -25, 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 "000027A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683392, 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 { 45936, 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 17618757200062147482", "10411042 1 18338798909826224999", "10616163 171 18339365291631881135", "10693767 8 17986679379344487454", "10967382 1 17978228584159021030", "1100329 8 18194403281965732873", "11578080 2 17416660562651908553", "11680986 33 18340757161462079736", "12553582 1 18338804411684092742", "13140716 1 17979073013457986673", "138480 1 18410856585573195108", "14178342 30 18340759399372403328", "14223421 5 18337669823279631629", "14790565 3 17688604074941446749", "15042514 8 17977104552605715563", "15442244 35 18411983533525950067", "16945 1 18410855503225729189", "193761 8 18410573998168553121", "19591789 44 17545606007541872830", "19930381 70 18121778593515507179", "20028762 73 16687396581743202878", "20510252 161 17405982960358207312", "20645477 70 18119236510074306311", "20739085 24 17757009048591549513", "20775438 99 17620138422540772975", "20905425 154 18341337772394622132", "21267235 1 18267031720212629431", "21421861 104 18261388983477953779", "21501502 16 18410297990568853941", "221490 88 18336271252863114715", "23184049 29 18266458707134691086", "2334 1 18338517434996388909", "23366157 5 18113899403049246684", "23419403 2 17536551357857626676", "23559900 14 18339633525002690320", "2748010 2 18339356340803985245", "3084891 72 17617931440135514997", "3091708 16 9284411974753246514", "335352 9 18266459798114199029", "350125 39 18265897037182159952", "352729 6 17401204469611696078", "394222 165 17247506393666467656", "43471831 8 18049722120157945537", "54173680 148 18050286960197754802", "589210 1 18410292527518321893", "7364860 26 18339362001470550570", "7832392 63 18339643330523783859", "81228 2 18125163736108352266", "9709674 26 18337110176219929635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 568, 10, -2 }, { 439, 10, -2 }, { 6, 10, -1 }, { 365, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { -185, 10, -2 }, { 0, 10, 0 }, { -26, 10, -1 }, { 0, 10, 0 }, { 1, 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 "2012.11.26" }, value fval { 961095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2039, 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 { "24", "1 -0.36", "10 0.4", "11 0.09", "12 0.08", "13 -0.15", "14 0.4", "15 -0.15", "16 -0.15", "17 0.56", "18 -0.15", "19 0.16", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.62", "8 0.08" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 2 8 12 17 rings", "6 4 6 9 10 16 19 rings", "6 5 6 7 10 11 14 rings", "6 5 6 8 9 12 13 rings", "6 7 11 15 18 20 21 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 1 } } }