PC-Compounds ::= { { id { id cid 59078726 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 30, 12, 13, 5, 6, 12, 7, 18, 19, 8, 10, 9, 13, 9, 11, 14, 20, 15, 21, 16, 17, 15, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -15302, 10, -4 }, { 21243, 10, -4 }, { -36758, 10, -4 }, { 4917, 10, -4 }, { -9527, 10, -4 }, { 1208, 10, -3 }, { -16316, 10, -4 }, { 5003, 10, -4 }, { -9661, 10, -4 }, { 26077, 10, -4 }, { 12108, 10, -4 }, { 11399, 10, -4 }, { -31, 10, -1 }, { 32949, 10, -4 }, { 25976, 10, -4 }, { 5349, 10, -4 }, { -38536, 10, -4 }, { -1426, 10, -3 }, { -10703, 10, -4 }, { 31963, 10, -4 }, { 6949, 10, -4 }, { 43754, 10, -4 }, { 31281, 10, -4 }, { 17, 10, -2 }, { -2829, 10, -4 }, { 1301, 10, -3 }, { -41131, 10, -4 }, { -32561, 10, -4 }, { -47633, 10, -4 }, { -24936, 10, -4 } }, y { { -24629, 10, -4 }, { 25991, 10, -4 }, { -3395, 10, -4 }, { 12375, 10, -4 }, { 12117, 10, -4 }, { -147, 10, -4 }, { -883, 10, -4 }, { -12343, 10, -4 }, { -12402, 10, -4 }, { -623, 10, -4 }, { -24507, 10, -4 }, { 24576, 10, -4 }, { -149, 10, -4 }, { -12772, 10, -4 }, { -24715, 10, -4 }, { 36929, 10, -4 }, { 4577, 10, -4 }, { 20104, 10, -4 }, { 14602, 10, -4 }, { 8445, 10, -4 }, { -34065, 10, -4 }, { -12849, 10, -4 }, { -34184, 10, -4 }, { 34794, 10, -4 }, { 40628, 10, -4 }, { 44702, 10, -4 }, { 15123, 10, -4 }, { 3289, 10, -4 }, { -139, 10, -3 }, { -23527, 10, -4 } }, z { { -4111, 10, -4 }, { -961, 10, -3 }, { -10784, 10, -4 }, { 505, 10, -4 }, { 3434, 10, -4 }, { 892, 10, -4 }, { 469, 10, -4 }, { 153, 10, -4 }, { -1259, 10, -4 }, { 2319, 10, -4 }, { 545, 10, -4 }, { -232, 10, -3 }, { -42, 10, -3 }, { 2709, 10, -4 }, { 1774, 10, -4 }, { 3993, 10, -4 }, { 11711, 10, -4 }, { -2399, 10, -4 }, { 14051, 10, -4 }, { 3404, 10, -4 }, { -57, 10, -4 }, { 3817, 10, -4 }, { 2086, 10, -4 }, { 14071, 10, -4 }, { -2241, 10, -4 }, { 4782, 10, -4 }, { 10502, 10, -4 }, { 20779, 10, -4 }, { 12832, 10, -4 }, { -4764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385784600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578368, 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 { 25396, 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 { "104564 63 17980205184101503144", "10967382 1 18410572907357311464", "12553582 1 18338801113238750286", "12644460 14 18262257593400779209", "13132413 78 18270120110756685737", "13140716 1 18266178520421140928", "13380535 21 18118695549936384249", "14178342 30 18198327653708102490", "14181834 199 18335138725794951767", "14648413 74 18263360454965843795", "14790565 3 18266761141716018564", "15042514 8 17327463519203763274", "15490181 7 17617665796487456600", "16945 1 18409730664123002711", "18785283 64 18115604779854111913", "193761 8 18050003586618821426", "19591789 44 17688886644822724074", "20510252 161 17983288232196971010", "20511035 2 18059004120020924514", "20645477 70 18261664970024555647", "20671657 1 18341053033343122897", "20739085 24 18052283716147197545", "21029758 11 18339350873194559892", "21029758 27 18262811657050884414", "21041028 32 18265629684142204497", "21197605 99 17261042018108883849", "21501502 16 18194683889512010903", "21524375 3 17829041361977024368", "21639500 275 18337941407078567717", "2255824 54 18339364170450192597", "23184049 59 18270684151811070555", "2334 1 17977947117751165458", "23388829 49 18341613659587387849", "23402539 116 18198327469003818662", "23419403 2 14211723753874035827", "23463225 33 18339081467097127954", "25 1 18262527020915148348", "2748010 2 18050561842125158246", "3071541 12 18339082717064531776", "3071541 158 18261106353018065452", "3071541 250 18337966592513596660", "3091708 16 9358712581276059896", "350125 39 17904769121364566378", "352729 6 16968292098829721644", "589210 1 18194118757483166131", "6992083 37 18200876167290559403", "7364860 26 18339358685898320312", "7832392 63 18341612641685445798", "81228 2 17831580868728134656", "84936 182 18057041539152773737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 52, 10, -1 }, { 362, 10, -2 }, { 81, 10, -2 }, { 292, 10, -2 }, { 315, 10, -2 }, { -1, 10, -2 }, { -233, 10, -2 }, { -53, 10, -2 }, { -178, 10, -2 }, { 27, 10, -2 }, { 41, 10, -2 }, { 8, 10, -2 }, { -63, 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 { 699466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 2, 7, 5, 4, 6, 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 { "22", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.57", "13 0.49", "14 -0.15", "15 -0.15", "16 0.06", "17 0.06", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.57", "30 0.45", "4 -0.48", "5 0.44", "6 0.12", "7 -0.12", "8 0.03", "9 0.05" } }, { 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 { 24, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "6 4 5 6 7 8 9 rings", "6 6 8 10 11 14 15 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 5 } } }