PC-Compounds ::= { { id { id cid 44405122 }, 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 }, element { cl, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 13, 5, 12, 27, 13, 31, 32, 6, 7, 18, 8, 11, 19, 9, 13, 20, 10, 21, 22, 10, 23, 24, 25, 26, 12, 14, 15, 16, 28, 17, 29, 17, 30 }, 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 13, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { -50969, 10, -4 }, { 30857, 10, -4 }, { 648, 10, -4 }, { 45901, 10, -4 }, { 9503, 10, -4 }, { 1972, 10, -4 }, { 23552, 10, -4 }, { 4911, 10, -4 }, { 25321, 10, -4 }, { 19738, 10, -4 }, { -12248, 10, -4 }, { -12303, 10, -4 }, { 33582, 10, -4 }, { -24003, 10, -4 }, { -24222, 10, -4 }, { -36064, 10, -4 }, { -36174, 10, -4 }, { 10046, 10, -4 }, { 3995, 10, -4 }, { 25929, 10, -4 }, { 1038, 10, -4 }, { -399, 10, -4 }, { 20193, 10, -4 }, { 35905, 10, -4 }, { 2121, 10, -3 }, { 2516, 10, -3 }, { 2461, 10, -4 }, { -23755, 10, -4 }, { -24379, 10, -4 }, { -45603, 10, -4 }, { 47937, 10, -4 }, { 5349, 10, -3 } }, y { { 10599, 10, -4 }, { 3758, 10, -4 }, { -15073, 10, -4 }, { -8717, 10, -4 }, { -6293, 10, -4 }, { 731, 10, -3 }, { -576, 10, -3 }, { 17292, 10, -4 }, { 4642, 10, -4 }, { 18292, 10, -4 }, { 2504, 10, -4 }, { -10429, 10, -4 }, { -3056, 10, -4 }, { 9187, 10, -4 }, { -16776, 10, -4 }, { 2691, 10, -4 }, { -10169, 10, -4 }, { -10761, 10, -4 }, { 11821, 10, -4 }, { -15629, 10, -4 }, { 27177, 10, -4 }, { 1448, 10, -3 }, { 1138, 10, -4 }, { 574, 10, -3 }, { 25295, 10, -4 }, { 22405, 10, -4 }, { -24955, 10, -4 }, { 19228, 10, -4 }, { -26663, 10, -4 }, { -1513, 10, -3 }, { -14198, 10, -4 }, { -7527, 10, -4 } }, z { { 6376, 10, -4 }, { 17136, 10, -4 }, { -5301, 10, -4 }, { 4993, 10, -4 }, { 2455, 10, -4 }, { 3649, 10, -4 }, { -358, 10, -3 }, { -7593, 10, -4 }, { -14629, 10, -4 }, { -10751, 10, -4 }, { 2646, 10, -4 }, { -2726, 10, -4 }, { 7284, 10, -4 }, { 5582, 10, -4 }, { -5716, 10, -4 }, { 2914, 10, -4 }, { -274, 10, -3 }, { 12509, 10, -4 }, { 13429, 10, -4 }, { -7797, 10, -4 }, { -4823, 10, -4 }, { -16795, 10, -4 }, { -23679, 10, -4 }, { -17288, 10, -4 }, { -19054, 10, -4 }, { -2163, 10, -4 }, { -6452, 10, -4 }, { 9693, 10, -4 }, { -10179, 10, -4 }, { -4933, 10, -4 }, { -3303, 10, -4 }, { 11621, 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 "02A5918200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 538139, 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 { 35778, 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 { "10062212 137 18410853291655292359", "10130415 120 18113335327571521368", "10646746 165 17846499218550418433", "11132069 177 18272091582702888519", "11578080 2 18119216628001384437", "12119455 92 15697993029147442396", "12236239 1 18334016094395137720", "12251169 10 18335139774004361299", "12644460 14 17895490205452220688", "12932764 1 16081361998888056619", "13140716 1 18338801220871291905", "13172582 1 18408603664619999878", "13296908 3 16271939237007612223", "13538477 17 18335426823590328262", "13675066 3 18343022198707752275", "13705890 14 14201391669151765914", "13760787 5 17894915143669490703", "14115302 16 18343871021441613689", "14144814 61 18335988661315823589", "14178342 30 18341040899987100507", "14289901 80 15554447405222071575", "15219456 202 16415483756984157950", "15375358 24 16702302347552933981", "15375462 189 17676199152701134266", "15536298 74 18340488975609996596", "15775835 57 18189066428681373669", "16945 1 18410017623857216647", "17804303 29 18273496771305773866", "17980427 23 18130212874081961420", "1813 80 17604432873890455638", "18175812 5 17704065214134577474", "18186145 218 16950562211585653547", "19026448 4 16200157599018901591", "19422 9 18188494691351445359", "200 152 16153702090542566810", "20279233 1 16702306758410585103", "20559304 39 18335143106914768350", "21267235 1 18410583898305670679", "21501502 16 18263648540192518103", "22112679 90 18409729598934248676", "22182313 1 18048595919777323119", "2255824 54 17749112244263610092", "22854114 111 18113905999892140725", "23175994 123 16371005170351215382", "23402539 116 17060326410263230097", "23419403 2 17193138760523911893", "23463225 33 18408041809893899086", "23557571 272 17203046399777669671", "23559900 14 17775299269858556740", "23598291 2 18188488094023229215", "296302 2 15410894071903913067", "312423 11 18042692882593165951", "4340502 62 14117793626770095805", "474 4 17389674299278226596", "5104073 3 18337116764846948881", "69090 78 17346873447187649039", "7364860 26 18266458892193052052", "74978 22 18114748264305984082", "77492 1 18334297608016017535", "9981440 41 17398952068593150712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33589, 10, -2 }, { 795, 10, -2 }, { 167, 10, -2 }, { 113, 10, -2 }, { 309, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 16, 10, -2 }, { -19, 10, -1 }, { 29, 10, -2 }, { 43, 10, -2 }, { -86, 10, -2 }, { 2, 10, -1 }, { -99, 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 { 72268, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1853, 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, 12, 22, 5, 17, 19, 11, 7, 6, 15, 20, 10, 16, 2, 13, 4, 23, 8, 21, 3, 14, 18, 9, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 -0.14", "12 0.1", "13 0.57", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "2 -0.57", "27 0.4", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.37", "32 0.37", "4 -0.8", "5 0.37", "6 0.14", "7 0.06" } }, { 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 11 12 rings", "6 11 12 14 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }