PC-Compounds ::= { { id { id cid 15387 }, 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 { f, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 13, 7, 8, 9, 5, 6, 10, 20, 7, 21, 22, 8, 23, 24, 25, 26, 27, 28, 11, 29, 30, 31, 32, 33, 12, 34, 35, 13, 36, 37, 14, 15, 16, 17, 38, 18, 39, 19, 40, 19, 41 }, order { single, 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, single, single, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -57477, 10, -4 }, { -16486, 10, -4 }, { 27356, 10, -4 }, { 48499, 10, -4 }, { 36416, 10, -4 }, { 44872, 10, -4 }, { 30865, 10, -4 }, { 39046, 10, -4 }, { 21592, 10, -4 }, { 53366, 10, -4 }, { 8825, 10, -4 }, { -1831, 10, -4 }, { -14926, 10, -4 }, { -26286, 10, -4 }, { -23504, 10, -4 }, { -39144, 10, -4 }, { -34135, 10, -4 }, { -49776, 10, -4 }, { -47271, 10, -4 }, { 56666, 10, -4 }, { 39288, 10, -4 }, { 28523, 10, -4 }, { 37584, 10, -4 }, { 53773, 10, -4 }, { 22159, 10, -4 }, { 38184, 10, -4 }, { 46799, 10, -4 }, { 36127, 10, -4 }, { 28696, 10, -4 }, { 19068, 10, -4 }, { 6215, 10, -3 }, { 56179, 10, -4 }, { 45605, 10, -4 }, { 10671, 10, -4 }, { 4757, 10, -4 }, { 2053, 10, -4 }, { -3959, 10, -4 }, { -13442, 10, -4 }, { -41244, 10, -4 }, { -32194, 10, -4 }, { -60006, 10, -4 } }, y { { -21733, 10, -4 }, { 23431, 10, -4 }, { 6148, 10, -4 }, { -11634, 10, -4 }, { -7713, 10, -4 }, { -10579, 10, -4 }, { 5939, 10, -4 }, { 317, 10, -3 }, { 19083, 10, -4 }, { -25675, 10, -4 }, { 21647, 10, -4 }, { 10929, 10, -4 }, { 1365, 10, -3 }, { 4202, 10, -4 }, { -9023, 10, -4 }, { 9051, 10, -4 }, { -17861, 10, -4 }, { 212, 10, -4 }, { -13245, 10, -4 }, { -4594, 10, -4 }, { -7433, 10, -4 }, { -15289, 10, -4 }, { -18354, 10, -4 }, { -12345, 10, -4 }, { 7518, 10, -4 }, { 13773, 10, -4 }, { 1085, 10, -3 }, { 3142, 10, -4 }, { 27273, 10, -4 }, { 19159, 10, -4 }, { -28323, 10, -4 }, { -26298, 10, -4 }, { -33171, 10, -4 }, { 23091, 10, -4 }, { 31288, 10, -4 }, { 1341, 10, -4 }, { 10205, 10, -4 }, { -13003, 10, -4 }, { 19509, 10, -4 }, { -28347, 10, -4 }, { 3806, 10, -4 } }, z { { -3732, 10, -4 }, { 10942, 10, -4 }, { -5515, 10, -4 }, { 4296, 10, -4 }, { 12867, 10, -4 }, { -10555, 10, -4 }, { 8748, 10, -4 }, { -13897, 10, -4 }, { -9178, 10, -4 }, { 7772, 10, -4 }, { -1145, 10, -4 }, { -3597, 10, -4 }, { 3671, 10, -4 }, { 1694, 10, -4 }, { -939, 10, -4 }, { 2578, 10, -4 }, { -2789, 10, -4 }, { 73, 10, -3 }, { -1953, 10, -4 }, { 6383, 10, -4 }, { 23448, 10, -4 }, { 11917, 10, -4 }, { -13202, 10, -4 }, { -16712, 10, -4 }, { 15168, 10, -4 }, { 11118, 10, -4 }, { -12677, 10, -4 }, { -24469, 10, -4 }, { -7468, 10, -4 }, { -19856, 10, -4 }, { 1795, 10, -4 }, { 18337, 10, -4 }, { 5888, 10, -4 }, { 9548, 10, -4 }, { -4507, 10, -4 }, { -48, 10, -4 }, { -14325, 10, -4 }, { -1531, 10, -4 }, { 4607, 10, -4 }, { -4851, 10, -4 }, { 1366, 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 "00003C1B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 316092, 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 { 20297, 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 { "10042902 136 18193563255842040190", "10062212 137 18341331175873461919", "10378564 45 12396566413496411584", "11069576 57 16878494610970791842", "11159736 12 18408324371755811420", "11796584 16 18341896242618168597", "12107183 9 18266183820738585337", "12410352 35 18409446981622785766", "12555020 224 18409158923073263807", "13167823 11 18335704970215278397", "13533116 47 18337670948740346273", "13955234 65 18051979408993310521", "14178342 30 18058178210805679352", "1420 369 18413389847320459575", "14251751 18 18343014467814111946", "14528608 73 8070031047509082587", "14576447 43 18261117370437205220", "14848178 5 18411410709215874870", "15183329 4 18040988523975027869", "15188451 53 17989197149328921439", "15342168 16 10952046753938344776", "15342816 4 18336838511370139924", "15352361 1 18409728435267162658", "15537594 2 18261408723258402466", "17349148 13 18271812341093373869", "17857418 61 18410292497300401118", "17959699 21 8502370040415588374", "1798214 20 18259703406451424900", "1813 80 18040149634598630252", "193927 3 18410022051878983851", "20281475 54 18408325483973408812", "20388580 30 18260268560018773684", "20403669 9 18342460339349086990", "20626108 58 18409161134243020600", "20645477 70 18261957456754354324", "21033648 29 15697721415210272753", "21250096 35 18411136948053331240", "22646028 1 18407760334959451332", "22646028 28 18408888429837220756", "23503958 8 18200031729533424752", "235170 7 15068342306581245922", "23559900 14 18273216429910883064", "270888 7 9871457734472741770", "3004659 81 18335423490758990844", "339767 52 18410003317469034966", "351380 3 18333732399026077018", "44062 13 18261106332012759925", "465052 167 18410018761923641719", "5104073 3 18130514114772196049", "559249 180 18337106766300129057", "573450 72 18342461435066900801", "59682541 52 16081629141928490579", "76465 3 18408039598217947620", "7808743 9 9078817585747363052", "7970288 3 18408600344816866002", "88748 71 18334300906751692395", "960060 61 17458631128970603612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37289, 10, -2 }, { 1348, 10, -2 }, { 256, 10, -2 }, { 108, 10, -2 }, { 156, 10, -2 }, { 22, 10, -2 }, { -2, 10, -2 }, { 1015, 10, -2 }, { -18, 10, -2 }, { -19, 10, -2 }, { 14, 10, -2 }, { -123, 10, -2 }, { -7, 10, -2 }, { -154, 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 { 76626, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 54, 49, 7, 3, 78, 77, 42, 48, 80, 32, 13, 81, 38, 26, 76, 29, 34, 85, 57, 14, 82, 46, 30, 72, 51, 11, 36, 74, 24, 75, 60, 69, 16, 62, 66, 33, 53, 44, 84, 50, 10, 58, 19, 23, 70, 65, 40, 9, 6, 41, 68, 15, 1, 52, 5, 83, 56, 2, 21, 55, 17, 25, 61, 18, 8, 22, 27, 63, 35, 28, 47, 37, 31, 12, 79, 43, 20, 71, 64, 73, 45, 59, 39, 67 } } } } }, 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 -0.19", "12 0.06", "13 0.42", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.57", "3 -0.81", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "4", "1 2 acceptor", "1 3 cation", "6 14 15 16 17 18 19 rings", "6 3 4 5 6 7 8 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 2 } } }