PC-Compounds ::= { { id { id cid 16086382 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 10, 14, 11, 15, 9, 22, 23, 6, 7, 9, 16, 8, 17, 18, 8, 10, 11, 19, 20, 12, 13, 13, 21, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 16, parity counterclockwise, 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 }, conformers { { x { { -38268, 10, -4 }, { 11115, 10, -4 }, { -22437, 10, -4 }, { 41054, 10, -4 }, { 19775, 10, -4 }, { 10226, 10, -4 }, { 7431, 10, -4 }, { -95, 10, -3 }, { 29277, 10, -4 }, { 2733, 10, -4 }, { -14559, 10, -4 }, { -11058, 10, -4 }, { -1965, 10, -3 }, { 5288, 10, -4 }, { -19978, 10, -4 }, { 2476, 10, -3 }, { 10154, 10, -4 }, { 11864, 10, -4 }, { 32717, 10, -4 }, { 24416, 10, -4 }, { -1562, 10, -3 }, { 46273, 10, -4 }, { 47306, 10, -4 }, { 13454, 10, -4 }, { -1476, 10, -4 }, { 396, 10, -4 }, { -29008, 10, -4 }, { -11763, 10, -4 }, { -17774, 10, -4 } }, y { { -7917, 10, -4 }, { -25347, 10, -4 }, { 18742, 10, -4 }, { 14289, 10, -4 }, { 623, 10, -3 }, { 18621, 10, -4 }, { -197, 10, -3 }, { 8907, 10, -4 }, { 6021, 10, -4 }, { -14723, 10, -4 }, { 772, 10, -3 }, { -16265, 10, -4 }, { -5115, 10, -4 }, { -38216, 10, -4 }, { 29023, 10, -4 }, { 4133, 10, -4 }, { 23746, 10, -4 }, { 26149, 10, -4 }, { -4222, 10, -4 }, { 9482, 10, -4 }, { -25975, 10, -4 }, { 10482, 10, -4 }, { 13751, 10, -4 }, { -45506, 10, -4 }, { -40993, 10, -4 }, { -38747, 10, -4 }, { 35144, 10, -4 }, { 35422, 10, -4 }, { 24805, 10, -4 } }, z { { 2553, 10, -4 }, { -417, 10, -4 }, { -2413, 10, -4 }, { 3986, 10, -4 }, { -5264, 10, -4 }, { -5822, 10, -4 }, { -2953, 10, -4 }, { -3441, 10, -4 }, { 6486, 10, -4 }, { -868, 10, -4 }, { -1873, 10, -4 }, { 76, 10, -3 }, { 26, 10, -3 }, { 1802, 10, -4 }, { 7206, 10, -4 }, { -14827, 10, -4 }, { -1551, 10, -3 }, { 1972, 10, -4 }, { 836, 10, -3 }, { 15686, 10, -4 }, { 245, 10, -3 }, { -3901, 10, -4 }, { 12019, 10, -4 }, { 1863, 10, -4 }, { -6351, 10, -4 }, { 11585, 10, -4 }, { 7994, 10, -4 }, { 3865, 10, -4 }, { 17071, 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 "00F5756E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 563379, 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 { 35769, 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 { "10967382 1 18337957921006365423", "11680986 33 18192995907350847491", "13140716 1 18049165758932204883", "13380535 21 18121232990766059541", "13380535 76 18334290968292067863", "13538477 17 17899980731531133524", "14178342 30 18337391522073165601", "14614273 12 18260822683735235197", "14648413 74 18050568439337525155", "15042514 8 18120374517214628466", "15490181 8 18261128364709438037", "16945 1 18337121141202254007", "193761 8 18193841444603779575", "19591789 44 18338240362609583342", "20028762 73 17696765728390712487", "20344682 10 18340210790446170993", "20510252 161 18343303703543791672", "20511035 2 17911509909611743791", "20645476 183 17389961271770338846", "21501502 16 18193843643653376375", "21650355 55 17907000035216567024", "22344851 341 18269562645444515154", "2334 1 18264775367780713047", "23388829 49 18409439315174734223", "23402539 116 18200023100722450991", "23419403 2 16028928321121432753", "2748010 2 18192155901805023775", "305870 269 18339080367759586464", "3071541 12 18051975814300011204", "352729 6 18192159410503407478", "43471831 8 18408038490074317202", "54173680 148 17832707146813742590", "589210 1 18194967344542205731", "7364860 26 18196933266652891870", "81228 2 17837773691941389562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29792, 10, -2 }, { 487, 10, -2 }, { 359, 10, -2 }, { 75, 10, -2 }, { 93, 10, -2 }, { 225, 10, -2 }, { -3, 10, -2 }, { -178, 10, -2 }, { -97, 10, -2 }, { -47, 10, -2 }, { -44, 10, -2 }, { 8, 10, -2 }, { -17, 10, -2 }, { -1, 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 { 6167, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1772, 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, 8, 9, 7, 5, 6, 4, 2, 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 { "18", "1 -0.11", "10 0.08", "11 0.08", "12 -0.15", "13 0.11", "14 0.28", "15 0.28", "2 -0.36", "21 0.15", "22 0.36", "23 0.36", "3 -0.36", "4 -0.99", "5 0.11", "6 0.11", "7 -0.11", "8 -0.11", "9 0.27" } }, { 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 { 34, 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "4 5 6 7 8 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }