PC-Compounds ::= { { id { id cid 13929361 }, 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, 32, 33 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 4, 10, 12, 5, 7, 8, 9, 5, 6, 11, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25, 11, 14, 26, 15, 27, 28, 29, 30, 16, 31, 16, 32, 33 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -17878, 10, -4 }, { 10038, 10, -4 }, { -2396, 10, -3 }, { -1921, 10, -4 }, { -14337, 10, -4 }, { 224, 10, -4 }, { -18613, 10, -4 }, { -26559, 10, -4 }, { -37367, 10, -4 }, { 19842, 10, -4 }, { 13945, 10, -4 }, { 12633, 10, -4 }, { -9864, 10, -4 }, { 3308, 10, -3 }, { 25125, 10, -4 }, { 35612, 10, -4 }, { -9095, 10, -4 }, { -25649, 10, -4 }, { -17032, 10, -4 }, { -17297, 10, -4 }, { -33668, 10, -4 }, { -3065, 10, -3 }, { -35924, 10, -4 }, { -44548, 10, -4 }, { -41929, 10, -4 }, { 19002, 10, -4 }, { 4473, 10, -4 }, { -16251, 10, -4 }, { -5115, 10, -4 }, { -1622, 10, -3 }, { 41003, 10, -4 }, { 27623, 10, -4 }, { 45615, 10, -4 } }, y { { -2222, 10, -4 }, { -1621, 10, -4 }, { -6778, 10, -4 }, { 5059, 10, -4 }, { -114, 10, -3 }, { 18408, 10, -4 }, { -4875, 10, -4 }, { -21655, 10, -4 }, { 819, 10, -4 }, { 7583, 10, -4 }, { 20014, 10, -4 }, { -15218, 10, -4 }, { 292, 10, -2 }, { 2671, 10, -4 }, { -19795, 10, -4 }, { -10451, 10, -4 }, { -10104, 10, -4 }, { -8879, 10, -4 }, { 5692, 10, -4 }, { -27454, 10, -4 }, { -25841, 10, -4 }, { -23261, 10, -4 }, { 11562, 10, -4 }, { -2787, 10, -4 }, { -384, 10, -4 }, { 29218, 10, -4 }, { -21728, 10, -4 }, { 28401, 10, -4 }, { 39064, 10, -4 }, { 28737, 10, -4 }, { 9531, 10, -4 }, { -30258, 10, -4 }, { -14398, 10, -4 } }, z { { 18736, 10, -4 }, { 1841, 10, -4 }, { -4166, 10, -4 }, { 32, 10, -2 }, { 6816, 10, -4 }, { 518, 10, -4 }, { -18447, 10, -4 }, { -1438, 10, -4 }, { -3214, 10, -4 }, { -1736, 10, -4 }, { -2596, 10, -4 }, { 3583, 10, -4 }, { 8, 10, -2 }, { -3663, 10, -4 }, { 1756, 10, -4 }, { -1991, 10, -4 }, { -19886, 10, -4 }, { -25841, 10, -4 }, { -20847, 10, -4 }, { -2141, 10, -4 }, { -8649, 10, -4 }, { 86, 10, -2 }, { -4816, 10, -4 }, { -10663, 10, -4 }, { 6678, 10, -4 }, { -5192, 10, -4 }, { 6441, 10, -4 }, { 9656, 10, -4 }, { 1033, 10, -4 }, { -8098, 10, -4 }, { -6458, 10, -4 }, { 3023, 10, -4 }, { -3407, 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 "00D48B9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 442731, 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 { 25472, 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 { "10967382 1 18122064462190754264", "11206711 2 18262527996210276420", "11578080 2 17559368367133437929", "12553582 1 18411423886397312450", "13299463 15 17603863373420441150", "13764800 53 7997385253067624212", "14115302 16 18040726856738620279", "16945 1 18408895048529445584", "18534176 82 16515688891606005323", "200 152 18408880716181510726", "20201158 50 18187081762790309314", "20361792 2 18272644675294935175", "20525323 117 18265052440579391216", "20645477 70 18270677692306819255", "20871998 184 18054793875297193820", "21501502 16 18191871115635400472", "22112679 90 17774459268275169625", "221490 88 18047476904524337571", "22802520 49 17749106733646794957", "23114952 82 17749391507190050940", "2334 1 17833278897302469784", "23388829 49 18411420618148687764", "23402539 116 18410288121557012150", "23419403 2 17250272550505571392", "23557571 272 18059009455129688602", "23559900 14 18339913841129840152", "23598291 2 18129673035647759365", "25 1 18040427759732672315", "2748010 2 17832441060942016072", "34934 24 18412821399867045104", "63268167 104 18268996555870000512", "6338986 31 18337942407658410282", "69090 78 17979353058200590177", "7364860 26 18126561460268937001", "77492 1 17846228798961789915", "81228 2 18189335675897144704", "90525 40 18128257783261487391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31842, 10, -2 }, { 537, 10, -2 }, { 252, 10, -2 }, { 107, 10, -2 }, { 49, 10, -2 }, { 105, 10, -2 }, { -4, 10, -2 }, { -237, 10, -2 }, { -78, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -71, 10, -2 }, { -15, 10, -2 }, { -29, 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 { 679176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1803, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 -0.2", "11 -0.15", "12 -0.18", "13 0.18", "14 -0.11", "15 -0.15", "16 -0.15", "2 0.33", "26 0.15", "27 0.15", "3 0.06", "31 0.15", "32 0.15", "33 0.15", "4 -0.24", "5 0.59", "6 -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 1 acceptor", "1 2 cation", "4 3 7 8 9 hydrophobe", "5 2 4 6 10 11 rings", "6 2 10 12 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }