PC-Compounds ::= { { id { id cid 9554614 }, 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 { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 16, 17, 17, 18 }, aid2 { 14, 18, 13, 6, 29, 7, 13, 23, 15, 27, 28, 15, 9, 10, 11, 12, 15, 11, 19, 12, 20, 21, 22, 14, 16, 17, 24, 18, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 15, rtop 8, rbottom 5, parity opposite, type planar } }, 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 { { 48942, 10, -4 }, { 2019, 10, -3 }, { -64428, 10, -4 }, { 12756, 10, -4 }, { -48967, 10, -4 }, { -5076, 10, -3 }, { -1112, 10, -4 }, { -28848, 10, -4 }, { -9327, 10, -4 }, { -6767, 10, -4 }, { -23194, 10, -4 }, { -20635, 10, -4 }, { 22649, 10, -4 }, { 36538, 10, -4 }, { -43307, 10, -4 }, { 40682, 10, -4 }, { 54914, 10, -4 }, { 60673, 10, -4 }, { -506, 10, -3 }, { -1156, 10, -4 }, { -29368, 10, -4 }, { -24753, 10, -4 }, { 15808, 10, -4 }, { 34451, 10, -4 }, { 6064, 10, -3 }, { 71209, 10, -4 }, { -43395, 10, -4 }, { -59039, 10, -4 }, { -68316, 10, -4 } }, y { { -1216, 10, -3 }, { -17615, 10, -4 }, { 5287, 10, -4 }, { 4385, 10, -4 }, { -1333, 10, -3 }, { 8132, 10, -4 }, { 2884, 10, -4 }, { -105, 10, -4 }, { 14106, 10, -4 }, { -9834, 10, -4 }, { 12612, 10, -4 }, { -11328, 10, -4 }, { -5608, 10, -4 }, { -733, 10, -4 }, { -1665, 10, -4 }, { 12038, 10, -4 }, { 1269, 10, -3 }, { 243, 10, -4 }, { 24077, 10, -4 }, { -19019, 10, -4 }, { 21508, 10, -4 }, { -21341, 10, -4 }, { 14039, 10, -4 }, { 20828, 10, -4 }, { 21823, 10, -4 }, { -216, 10, -3 }, { -2065, 10, -3 }, { -14534, 10, -4 }, { 13289, 10, -4 } }, z { { -1467, 10, -4 }, { -1779, 10, -4 }, { -3329, 10, -4 }, { 167, 10, -4 }, { 6061, 10, -4 }, { -4136, 10, -4 }, { 325, 10, -4 }, { 623, 10, -4 }, { 1407, 10, -4 }, { -609, 10, -4 }, { 1557, 10, -4 }, { -46, 10, -3 }, { -849, 10, -4 }, { -306, 10, -4 }, { 769, 10, -4 }, { 1036, 10, -4 }, { 1136, 10, -4 }, { -148, 10, -4 }, { 216, 10, -3 }, { -152, 10, -3 }, { 2496, 10, -4 }, { -1384, 10, -4 }, { 918, 10, -4 }, { 1945, 10, -4 }, { 2103, 10, -4 }, { -374, 10, -4 }, { 10328, 10, -4 }, { 6195, 10, -4 }, { -7245, 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 "0091CAB600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 5288, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10968037 39 18411139151582336373", "11287383 113 18334296491488011922", "11315181 36 18342462555657661440", "11401426 45 18408040715225741285", "12107183 9 17619068335385541354", "12236239 1 17894911841092782402", "12516196 113 18060135453409536969", "12815109 37 18410573989451712693", "13081056 2 18413389835142504372", "13533116 47 17458616766900886962", "1420 363 18410299115987565530", "14251764 18 18272092699969379145", "14341114 176 18411143541381739170", "15048467 5 18409165519357053100", "15196674 1 18411138026242953906", "17834072 33 18131347531321112230", "17834076 25 18413387639712531236", "19489759 90 16950280702528870333", "200 152 18059855060400399521", "20645477 70 18201442420543524950", "21236236 1 18271808965539924513", "21267235 1 18412271618842438054", "21652331 79 18411418414925416928", "220451 1 15863788400231713506", "221357 26 18131352986552356096", "23402539 116 18411414038110980639", "23536379 177 17748824107476261585", "23557571 272 17676768665311960052", "23559900 14 18411695525809270736", "26918003 58 18114183050894118578", "29717793 49 17703513212211056124", "300161 21 18409161121363140010", "3004659 81 18408324355203644186", "34797466 226 16630531769184671024", "34934 24 18410569591716860183", "351380 180 18410011048615746712", "3545911 37 18411700989629779924", "4073 2 17968383432859557634", "4214541 1 18411420575114664280", "42788 4 18410011039508840868", "4340502 62 16950566562593402795", "4463277 17 18411982455710802241", "474229 33 18413108368302301062", "5104073 3 18340207388905809482", "5283173 99 18114736015371090357", "5374978 207 18411414012731424048", "542803 24 15140681380069913926", "59755656 215 18340493279441729078", "59755656 520 17240479229969219610", "77779 3 18412827971794495584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3476, 10, -1 }, { 1474, 10, -2 }, { 151, 10, -2 }, { 63, 10, -2 }, { 123, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { -123, 10, -2 }, { -37, 10, -2 }, { -43, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { 42, 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 { 733077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1949, 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 { 3, 14, 12, 6, 15, 4, 11, 7, 1, 16, 10, 13, 2, 9, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.71", "14 -0.05", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.11", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.4", "3 -0.34", "4 -0.55", "5 -0.85", "6 -0.51", "7 0.12", "8 0.09", "9 -0.15" } }, { 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 { "7", "1 2 acceptor", "1 3 anion", "1 4 donor", "1 5 donor", "3 5 6 15 cation", "5 1 14 16 17 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }