PC-Compounds ::= { { id { id cid 3242282 }, 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 }, element { o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 11, 18, 9, 10, 11, 12, 15, 32, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 14, 16, 15, 18, 17, 33, 34, 35, 36, 37, 38, 19, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -12458, 10, -4 }, { 44263, 10, -4 }, { -19412, 10, -4 }, { 6034, 10, -4 }, { -37662, 10, -4 }, { -40685, 10, -4 }, { -22738, 10, -4 }, { -41916, 10, -4 }, { -17124, 10, -4 }, { -32978, 10, -4 }, { -9981, 10, -4 }, { 308, 10, -3 }, { 14308, 10, -4 }, { 24444, 10, -4 }, { 19056, 10, -4 }, { 15608, 10, -4 }, { 24925, 10, -4 }, { 37938, 10, -4 }, { 45295, 10, -4 }, { -43569, 10, -4 }, { -40828, 10, -4 }, { -33016, 10, -4 }, { -50122, 10, -4 }, { -21107, 10, -4 }, { -17048, 10, -4 }, { -39923, 10, -4 }, { -52324, 10, -4 }, { -21677, 10, -4 }, { -6437, 10, -4 }, { -32526, 10, -4 }, { -37338, 10, -4 }, { -403, 10, -4 }, { 19875, 10, -4 }, { 2185, 10, -3 }, { 5872, 10, -4 }, { 18422, 10, -4 }, { 3455, 10, -3 }, { 26539, 10, -4 }, { 42667, 10, -4 }, { 42969, 10, -4 }, { 56082, 10, -4 } }, y { { -17863, 10, -4 }, { 11124, 10, -4 }, { -7532, 10, -4 }, { 8081, 10, -4 }, { 15801, 10, -4 }, { 11132, 10, -4 }, { 15297, 10, -4 }, { -3996, 10, -4 }, { 1237, 10, -4 }, { -12762, 10, -4 }, { -10409, 10, -4 }, { -4096, 10, -4 }, { -8753, 10, -4 }, { 1002, 10, -4 }, { 113, 10, -2 }, { -2154, 10, -3 }, { 23983, 10, -4 }, { 663, 10, -4 }, { -12669, 10, -4 }, { 10191, 10, -4 }, { 26278, 10, -4 }, { 15028, 10, -4 }, { 1568, 10, -3 }, { 20929, 10, -4 }, { 20486, 10, -4 }, { -6173, 10, -4 }, { -701, 10, -3 }, { -3472, 10, -4 }, { 1979, 10, -4 }, { -22803, 10, -4 }, { -13965, 10, -4 }, { 13815, 10, -4 }, { -19972, 10, -4 }, { -28611, 10, -4 }, { -2633, 10, -3 }, { 2902, 10, -3 }, { 2221, 10, -3 }, { 30828, 10, -4 }, { -17066, 10, -4 }, { -19491, 10, -4 }, { -10819, 10, -4 } }, z { { 15994, 10, -4 }, { -7228, 10, -4 }, { -355, 10, -3 }, { 10797, 10, -4 }, { -9713, 10, -4 }, { 4527, 10, -4 }, { -13137, 10, -4 }, { 6492, 10, -4 }, { -15102, 10, -4 }, { -2221, 10, -4 }, { 6503, 10, -4 }, { 5316, 10, -4 }, { -1093, 10, -4 }, { 59, 10, -3 }, { 7982, 10, -4 }, { -8395, 10, -4 }, { 12726, 10, -4 }, { -4301, 10, -4 }, { -6188, 10, -4 }, { -17042, 10, -4 }, { -10524, 10, -4 }, { 11344, 10, -4 }, { 78, 10, -2 }, { -22408, 10, -4 }, { -5327, 10, -4 }, { 17065, 10, -4 }, { 4759, 10, -4 }, { -23895, 10, -4 }, { -17275, 10, -4 }, { 2164, 10, -4 }, { -12205, 10, -4 }, { 16081, 10, -4 }, { -18347, 10, -4 }, { -2857, 10, -4 }, { -9888, 10, -4 }, { 19957, 10, -4 }, { 17632, 10, -4 }, { 4337, 10, -4 }, { -15826, 10, -4 }, { 2024, 10, -4 }, { -6001, 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 "0031792A00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 36975, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10366900 7 18335699481379007827", "10498660 4 17749097851781073253", "10608611 8 18411411843319414641", "11471102 20 18273496762699988914", "11715629 250 18340474664652196889", "12011746 2 18261105254445479949", "12236239 1 16128379267954808587", "12730499 353 18411420596805733139", "13134695 92 17203602688527004592", "13464514 151 18337672997097011154", "13764800 53 17822845382548629125", "15219456 202 18412257346048792055", "16945 1 18201142265883176810", "18186145 218 18272925046459860377", "19862831 5 16272207491974791279", "200 152 17131834244092128090", "20645477 56 17968097555593810308", "20645477 70 18060147518278724158", "221357 26 18272365348308735613", "22802520 49 18340197505869828733", "23175994 123 18200883876619445822", "232386 152 14045738257208618142", "23402539 116 17968092019032871326", "23526113 38 18339370668825902298", "23557571 272 17824551987424127131", "23559900 14 18338233770314701970", "25 1 18341048536364547514", "2748010 2 18198338653383234352", "3323516 105 18413108350895266743", "5281201 14 18412546539308860020", "6049 1 18339070579434270757", "6287921 2 18193277618161110333", "6442390 28 18113344094032685931", "7399639 24 17766273563225591002", "74978 22 15625643021025167757", "81228 2 17607802004687030579", "9882013 296 11746940875640695724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 85, 10, -1 }, { 212, 10, -2 }, { 132, 10, -2 }, { 53, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { 132, 10, -2 }, { -146, 10, -2 }, { 59, 10, -2 }, { 22, 10, -2 }, { -45, 10, -2 }, { 18, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 765599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 21, 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 { 8, 48, 16, 53, 32, 9, 50, 46, 28, 61, 60, 35, 55, 57, 45, 38, 44, 15, 2, 18, 27, 24, 49, 59, 21, 20, 58, 42, 36, 7, 17, 51, 12, 30, 6, 26, 25, 47, 13, 56, 41, 37, 5, 43, 34, 52, 22, 54, 33, 14, 39, 10, 1, 40, 31, 29, 4, 19, 11, 23, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 0.3", "11 0.71", "12 -0.24", "13 -0.18", "14 -0.09", "15 -0.33", "16 0.18", "17 0.18", "18 0.6", "19 0.06", "2 -0.57", "3 -0.66", "32 0.27", "4 0.03", "9 0.3" } }, { 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 { 44, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "5 4 12 13 14 15 rings", "7 3 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 20 } } }