PC-Compounds ::= { { id { id cid 17191165 }, 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 }, element { s, s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 9, 10, 16, 11, 9, 11, 19, 8, 9, 10, 11, 17, 18, 8, 12, 13, 14, 20, 21, 22, 23, 24, 25, 15, 26, 16, 27, 28 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 29575, 10, -4 }, { -45236, 10, -4 }, { -7632, 10, -4 }, { 446, 10, -3 }, { 21543, 10, -4 }, { -19397, 10, -4 }, { 4132, 10, -3 }, { 35207, 10, -4 }, { 1749, 10, -3 }, { -31753, 10, -4 }, { -6909, 10, -4 }, { 55524, 10, -4 }, { 41917, 10, -4 }, { -34248, 10, -4 }, { -47402, 10, -4 }, { -5446, 10, -3 }, { -20325, 10, -4 }, { -17765, 10, -4 }, { 3583, 10, -4 }, { 5683, 10, -3 }, { 59334, 10, -4 }, { 61803, 10, -4 }, { 49389, 10, -4 }, { 3473, 10, -3 }, { 46914, 10, -4 }, { -27019, 10, -4 }, { -51483, 10, -4 }, { -64592, 10, -4 } }, y { { 16114, 10, -4 }, { 3422, 10, -4 }, { -9849, 10, -4 }, { 9563, 10, -4 }, { -7762, 10, -4 }, { 11033, 10, -4 }, { 3634, 10, -4 }, { -8306, 10, -4 }, { 4616, 10, -4 }, { 4279, 10, -4 }, { 2155, 10, -4 }, { 662, 10, -3 }, { -2138, 10, -3 }, { -1802, 10, -4 }, { -7236, 10, -4 }, { -5101, 10, -4 }, { 14866, 10, -4 }, { 19774, 10, -4 }, { 19543, 10, -4 }, { 10401, 10, -4 }, { 14149, 10, -4 }, { -2285, 10, -4 }, { -20986, 10, -4 }, { -29245, 10, -4 }, { -24261, 10, -4 }, { -2347, 10, -4 }, { -12445, 10, -4 }, { -814, 10, -3 } }, z { { -3308, 10, -4 }, { 10964, 10, -4 }, { 7226, 10, -4 }, { 17, 10, -2 }, { 2495, 10, -4 }, { 4978, 10, -4 }, { -2649, 10, -4 }, { 557, 10, -4 }, { 717, 10, -4 }, { 443, 10, -4 }, { 4812, 10, -4 }, { -5359, 10, -4 }, { 207, 10, -3 }, { -11663, 10, -4 }, { -12309, 10, -4 }, { -674, 10, -4 }, { 15218, 10, -4 }, { -1459, 10, -4 }, { -28, 10, -4 }, { -15554, 10, -4 }, { 1623, 10, -4 }, { -4325, 10, -4 }, { 1006, 10, -3 }, { 4586, 10, -4 }, { -7234, 10, -4 }, { -19705, 10, -4 }, { -20873, 10, -4 }, { 1548, 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 "010650FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 190078, 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 { 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 { "10912923 1 18060423507964688025", "11089746 13 12685094817085966214", "11128504 68 18343021133271097660", "11287383 113 17240488038925498361", "114248 4 17676205783924930061", "11471102 20 18260550022294776328", "12107183 9 17623017793578511169", "12236239 1 18060423512418059888", "12916748 109 15791732992390297565", "13167823 11 18202001018987823071", "13288520 33 17489871553114437797", "13533116 47 18341331111317395658", "13675066 3 13254794646673112721", "13690532 89 18410009909948370363", "13760787 5 18410013230316753729", "14123238 8 18411702092740146649", "14251718 22 17603870034909429307", "14252887 29 13326858837633133684", "14350574 20 18335140933930400289", "14573314 32 16877659033008156807", "14576447 43 18343297093799599876", "15239154 128 7997967981429969255", "17834072 33 18272370884378869500", "18186145 218 17530965769784406009", "19489759 90 14836127641903158113", "200 152 18342738516054469977", "20279233 1 16877949334380005240", "20281475 54 18202277009481090289", "20645477 56 17385725841242267693", "20645477 70 18260831454216806418", "220451 1 18202289099687499411", "22646028 1 18273494554849344049", "2297311 6 16200160901880699665", "23035841 295 17203615878197152806", "23402539 116 18342739602707835805", "23402655 69 18410572847054105349", "23557571 272 15195300680773216248", "23559900 14 18265050408981200256", "23596394 208 17240757337680611106", "2916195 48 15357981221768945780", "300161 21 18131347501224854953", "3268164 11 15285349652949955727", "34797466 226 16009045976805214943", "351380 3 17989486329149822695", "3545911 37 18259990400703645608", "4990 188 17458343035148550752", "5104073 3 18342176622393907489", "5281201 14 17822292361989825892", "542803 24 17847065484155314512", "573450 72 17632577124286163849", "5924683 9 12247096664081643309", "602551 16 15913033357091989222", "633830 44 18040152886189267505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32114, 10, -2 }, { 1329, 10, -2 }, { 147, 10, -2 }, { 98, 10, -2 }, { 187, 10, -2 }, { 35, 10, -2 }, { -11, 10, -2 }, { 194, 10, -2 }, { -194, 10, -2 }, { -173, 10, -2 }, { 6, 10, -2 }, { 105, 10, -2 }, { 5, 10, -2 }, { -99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 647643, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1904, 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, 43, 4, 51, 28, 50, 49, 2, 46, 52, 7, 16, 11, 44, 10, 47, 15, 37, 30, 13, 34, 21, 39, 19, 31, 14, 32, 5, 36, 35, 25, 38, 40, 8, 17, 24, 33, 29, 3, 41, 48, 12, 18, 45, 42, 6, 26, 9, 22, 23, 20, 27 } } } } }, 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 -0.08", "10 -0.14", "11 0.57", "12 0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.11", "19 0.37", "2 -0.08", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.49", "5 -0.57", "6 0.24", "7 -0.14", "8 0.05", "9 0.44" } }, { 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 { 4, 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 { "4", "1 3 acceptor", "1 4 donor", "5 1 5 7 8 9 rings", "5 2 10 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }