PC-Compounds ::= { { id { id cid 65875 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { o, o, n, n, n, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 22, 14, 23, 4, 9, 12, 21, 41, 42, 7, 8, 10, 9, 11, 12, 24, 25, 15, 13, 26, 14, 27, 16, 14, 17, 18, 28, 29, 30, 19, 31, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 39333, 10, -4 }, { 1949, 10, -3 }, { -9267, 10, -4 }, { 1851, 10, -4 }, { -56826, 10, -4 }, { 14636, 10, -4 }, { 4554, 10, -4 }, { 12949, 10, -4 }, { -8177, 10, -4 }, { 26334, 10, -4 }, { 619, 10, -3 }, { 11688, 10, -4 }, { 27936, 10, -4 }, { 17915, 10, -4 }, { -20962, 10, -4 }, { 23177, 10, -4 }, { -21368, 10, -4 }, { -32294, 10, -4 }, { -3331, 10, -3 }, { -44236, 10, -4 }, { -44745, 10, -4 }, { 50197, 10, -4 }, { 14935, 10, -4 }, { 4061, 10, -4 }, { 21554, 10, -4 }, { 34263, 10, -4 }, { -1508, 10, -4 }, { 20773, 10, -4 }, { 32043, 10, -4 }, { 25265, 10, -4 }, { -12773, 10, -4 }, { -3211, 10, -3 }, { -33602, 10, -4 }, { -53075, 10, -4 }, { 58505, 10, -4 }, { 5349, 10, -3 }, { 4733, 10, -3 }, { 20325, 10, -4 }, { 1689, 10, -3 }, { 4168, 10, -4 }, { -65112, 10, -4 }, { -57196, 10, -4 } }, y { { -18041, 10, -4 }, { -28502, 10, -4 }, { 23804, 10, -4 }, { 31685, 10, -4 }, { -17488, 10, -4 }, { 8953, 10, -4 }, { 3494, 10, -4 }, { 22842, 10, -4 }, { 11033, 10, -4 }, { 1616, 10, -4 }, { -9084, 10, -4 }, { 32043, 10, -4 }, { -10971, 10, -4 }, { -1628, 10, -3 }, { 3527, 10, -4 }, { 4138, 10, -3 }, { -7327, 10, -4 }, { 7499, 10, -4 }, { -14331, 10, -4 }, { 495, 10, -4 }, { -10419, 10, -4 }, { -16105, 10, -4 }, { -39822, 10, -4 }, { 23544, 10, -4 }, { 25821, 10, -4 }, { 573, 10, -3 }, { -13308, 10, -4 }, { 48051, 10, -4 }, { 35511, 10, -4 }, { 47388, 10, -4 }, { -10451, 10, -4 }, { 15909, 10, -4 }, { -22773, 10, -4 }, { 3629, 10, -4 }, { -22439, 10, -4 }, { -5667, 10, -4 }, { -19002, 10, -4 }, { -40661, 10, -4 }, { -48795, 10, -4 }, { -39118, 10, -4 }, { -1467, 10, -3 }, { -25419, 10, -4 } }, z { { 5825, 10, -4 }, { -10537, 10, -4 }, { -4985, 10, -4 }, { -7896, 10, -4 }, { 4247, 10, -4 }, { 6993, 10, -4 }, { -1099, 10, -4 }, { 12452, 10, -4 }, { -2693, 10, -4 }, { 9217, 10, -4 }, { -6993, 10, -4 }, { 554, 10, -4 }, { 3404, 10, -4 }, { -472, 10, -3 }, { -878, 10, -4 }, { -2284, 10, -4 }, { 7777, 10, -4 }, { -786, 10, -3 }, { 9481, 10, -4 }, { -6155, 10, -4 }, { 2514, 10, -4 }, { -3206, 10, -4 }, { -3158, 10, -4 }, { 18814, 10, -4 }, { 18536, 10, -4 }, { 15418, 10, -4 }, { -13401, 10, -4 }, { -10607, 10, -4 }, { -4835, 10, -4 }, { 6608, 10, -4 }, { 13632, 10, -4 }, { -14735, 10, -4 }, { 16324, 10, -4 }, { -11654, 10, -4 }, { 2, 10, -3 }, { -3061, 10, -4 }, { -13365, 10, -4 }, { 6332, 10, -4 }, { -9093, 10, -4 }, { -1315, 10, -4 }, { -819, 10, -4 }, { 10513, 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 "0001015300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1218577, 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 { 47143, 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 { "1100329 8 14950406924428837427", "12363563 72 18335989674944274075", "12553582 1 18266761098486199099", "12788726 201 17900821552709371744", "13140716 1 18199178679897797771", "13402501 40 18408321081800826507", "13533116 47 18270683211940888899", "138480 1 18410292514549192860", "14790565 3 18121785199186511476", "14866123 147 17043734513913259155", "15422964 175 18268987587999463494", "15927050 60 17908708680839554684", "17357779 13 18269541758976441404", "17492 54 18117018743639445380", "17492 89 18193837265965266659", "1813 80 18130803221778956940", "19591789 44 17905893930830010532", "20645477 70 18263634229677901301", "20739085 24 18413394228662154416", "21029758 27 18412543180797246388", "21049683 271 18261686964088212548", "21197605 99 17760373592907144283", "21665056 4 16825872860079123004", "22182313 1 18196346214029093544", "2255824 54 18341053024573619349", "23184049 29 17762617296205750986", "23419403 2 17896576514366165388", "23557571 272 18054510197461079644", "23559900 14 18408877452074989489", "2748010 2 18197188422740127144", "3421961 26 18410292544877461393", "3729539 64 18121810419756376196", "5309563 4 18411698755767309695", "6443956 14 18410857633671809417", "6669772 16 17979929520891544428", "7364860 26 18337955721962251113", "81228 2 17979358560032487136", "8272917 22 18268153226694657545", "9709674 26 18189333649204967163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 826, 10, -2 }, { 449, 10, -2 }, { 99, 10, -2 }, { 767, 10, -2 }, { 18, 10, -1 }, { -9, 10, -2 }, { -57, 10, -1 }, { -57, 10, -2 }, { -462, 10, -2 }, { 75, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 99, 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 { 969454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2447, 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 "2012.02.08" }, value ivec { 1, 5, 7, 4, 2, 6, 3, 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 { "31", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.33", "13 0.08", "14 0.08", "15 0.09", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.1", "22 0.28", "23 0.28", "26 0.15", "27 0.15", "3 -0.45", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.45", "41 0.4", "42 0.4", "5 -0.9", "6 -0.14", "7 0.09", "8 0.2", "9 0.28" } }, { 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 { 32, 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", "1 5 cation", "1 5 donor", "6 15 17 18 19 20 21 rings", "6 6 7 10 11 13 14 rings", "7 3 4 6 7 8 9 12 rings" } } }, count { heavy-atom 23, 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 2 } } }