PC-Compounds ::= { { id { id cid 657946 }, 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 }, element { s, s, s, o, n, c, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17 }, aid2 { 2, 7, 13, 13, 16, 28, 6, 9, 18, 7, 11, 12, 8, 10, 13, 10, 14, 15, 19, 20, 21, 22, 23, 24, 17, 25, 16, 26, 17, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -33212, 10, -4 }, { -256, 10, -2 }, { -1717, 10, -4 }, { 4234, 10, -3 }, { -3226, 10, -4 }, { -16576, 10, -4 }, { -17443, 10, -4 }, { -6606, 10, -4 }, { 8032, 10, -4 }, { 6901, 10, -4 }, { -1928, 10, -3 }, { -26375, 10, -4 }, { -10017, 10, -4 }, { 20761, 10, -4 }, { 18582, 10, -4 }, { 31163, 10, -4 }, { 32272, 10, -4 }, { -1805, 10, -4 }, { -12305, 10, -4 }, { -29454, 10, -4 }, { -18062, 10, -4 }, { -24957, 10, -4 }, { -24796, 10, -4 }, { -36841, 10, -4 }, { 21741, 10, -4 }, { 18165, 10, -4 }, { 41982, 10, -4 }, { 50143, 10, -4 } }, y { { 7165, 10, -4 }, { 25205, 10, -4 }, { 34611, 10, -4 }, { 10283, 10, -4 }, { -20154, 10, -4 }, { -15709, 10, -4 }, { -437, 10, -4 }, { 7653, 10, -4 }, { -12194, 10, -4 }, { 1649, 10, -4 }, { -21418, 10, -4 }, { -22058, 10, -4 }, { 22237, 10, -4 }, { -18118, 10, -4 }, { 8966, 10, -4 }, { 2918, 10, -4 }, { -10599, 10, -4 }, { -30055, 10, -4 }, { -17314, 10, -4 }, { -19198, 10, -4 }, { -32316, 10, -4 }, { -17896, 10, -4 }, { -32889, 10, -4 }, { -2057, 10, -3 }, { -28771, 10, -4 }, { 19474, 10, -4 }, { -15449, 10, -4 }, { 4522, 10, -4 } }, z { { 1097, 10, -4 }, { 6444, 10, -4 }, { -885, 10, -3 }, { 4455, 10, -4 }, { -3971, 10, -4 }, { 133, 10, -4 }, { 332, 10, -4 }, { -271, 10, -4 }, { -2495, 10, -4 }, { -186, 10, -4 }, { 14168, 10, -4 }, { -9963, 10, -4 }, { -1207, 10, -4 }, { -3138, 10, -4 }, { 2448, 10, -4 }, { 198, 10, -3 }, { -975, 10, -4 }, { -5676, 10, -4 }, { 21569, 10, -4 }, { 17573, 10, -4 }, { 14297, 10, -4 }, { -20011, 10, -4 }, { -10719, 10, -4 }, { -7097, 10, -4 }, { -5126, 10, -4 }, { 513, 10, -3 }, { -1417, 10, -4 }, { 372, 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 "000A0A1A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540846, 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 { 4066, 10, -2 } }, { 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 18341611465180807448", "10967382 1 18339361859747250805", "11132069 177 18341607114236492440", "11578080 2 17058909208547401403", "12382932 28 18410859866827911266", "12403259 226 17977948977487841956", "12553582 1 18050017871585089414", "12730499 353 17181372504686656109", "13132413 78 18339646770750734413", "13140716 1 18410295770245088922", "13380535 76 18268427940875840655", "14790565 3 16678120002946336105", "15309172 13 18050857623880979857", "15442244 35 18195242222512875514", "15490181 7 17903631878633717765", "16945 1 18124024642093670119", "18186145 218 17840306614454601460", "19591789 44 17979359655385946607", "19868273 325 18336825402375396180", "20510252 161 18343584057422794147", "20525323 117 18410289237525932890", "20588541 1 18412827953944992793", "20871998 184 18342464742001574263", "21041028 32 18048611596740386083", "21501502 16 18412258407264696138", "21524375 3 17905330628456947939", "2334 1 18338519762705139630", "23388829 49 18053099807040959957", "23402539 116 18340474604596365069", "23419403 2 16754584262972056421", "23557571 272 18271535281343114926", "23559900 14 17840590289541972670", "238 59 17181906884226987285", "25 1 17764592010298458820", "2748010 2 18412550924280532630", "34934 24 18335976523632815009", "350125 39 17906459831072685648", "69090 78 18269833129953213227", "7097593 13 17898552195555015242", "7364860 26 17689997164409631069", "81228 2 18408599271053287001", "8809292 202 18337397019889617810", "90316 7 18115848794200192856", "9709674 26 18270964548745754174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35055, 10, -2 }, { 536, 10, -2 }, { 356, 10, -2 }, { 91, 10, -2 }, { 367, 10, -2 }, { 127, 10, -2 }, { 6, 10, -2 }, { 53, 10, -2 }, { 68, 10, -2 }, { -205, 10, -2 }, { -5, 10, -1 }, { -39, 10, -2 }, { -17, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 73026, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 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 { "20", "1 -0.1", "10 0.03", "13 0.51", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.4", "2 -0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.38", "4 -0.53", "5 -0.87", "6 0.51", "7 -0.04", "8 -0.01", "9 0.1" } }, { 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 { 4, 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 { "8", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 6 11 12 hydrophobe", "5 1 2 7 8 13 rings", "6 5 6 7 8 9 10 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }