PC-Compounds ::= { { id { id cid 208825 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 18, 7, 10, 19, 10, 7, 9, 12, 7, 8, 11, 15, 16, 17, 10, 13, 14 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 11, parity clockwise, 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 }, conformers { { x { { -22092, 10, -4 }, { -756, 10, -3 }, { 17837, 10, -4 }, { 35634, 10, -4 }, { 1587, 10, -4 }, { -21766, 10, -4 }, { -8661, 10, -4 }, { -33813, 10, -4 }, { 14911, 10, -4 }, { 23923, 10, -4 }, { -22261, 10, -4 }, { -149, 10, -4 }, { 19154, 10, -4 }, { 14343, 10, -4 }, { -3357, 10, -3 }, { -34003, 10, -4 }, { -43206, 10, -4 }, { -11422, 10, -4 }, { 239, 10, -2 } }, y { { 18631, 10, -4 }, { -10461, 10, -4 }, { 13223, 10, -4 }, { -848, 10, -4 }, { -35, 10, -2 }, { 1109, 10, -4 }, { -4894, 10, -4 }, { -6134, 10, -4 }, { -8575, 10, -4 }, { 1448, 10, -4 }, { 614, 10, -4 }, { 1496, 10, -4 }, { -11067, 10, -4 }, { -17523, 10, -4 }, { -16737, 10, -4 }, { -5679, 10, -4 }, { -195, 10, -3 }, { 2249, 10, -3 }, { 19564, 10, -4 } }, z { { 564, 10, -4 }, { 11325, 10, -4 }, { 2937, 10, -4 }, { 2972, 10, -4 }, { -8835, 10, -4 }, { -4461, 10, -4 }, { 418, 10, -4 }, { 1399, 10, -4 }, { -6531, 10, -4 }, { 211, 10, -4 }, { -15392, 10, -4 }, { -17507, 10, -4 }, { -16296, 10, -4 }, { -263, 10, -4 }, { -1365, 10, -4 }, { 1235, 10, -3 }, { -2382, 10, -4 }, { -6589, 10, -4 }, { 7325, 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 "00032FB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 130467, 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 { 2543, 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 { "11062470 55 12247681582001030946", "12162725 195 18410011039514356076", "12897270 3 18131066035059404253", "12932764 1 17632850919344572934", "14325111 11 18410573955091954924", "14390081 3 18341894052406276789", "15310529 11 17917427588640580167", "15775835 57 18042687204430122761", "17834069 15 18043243544391718428", "18342897 137 12251904793631981289", "19973954 147 18342181029151931445", "20201158 50 18413671309412190371", "20653085 51 18129393600490422321", "21028194 46 18413670218553943636", "23402539 116 18339349842935230551", "305870 269 18043528305034254419", "3248919 1 17749401350933261470", "369184 2 18335137609335640799", "5084963 1 17749108881035237575", "57812782 119 18412259536582352863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18706, 10, -2 }, { 523, 10, -2 }, { 142, 10, -2 }, { 84, 10, -2 }, { 14, 10, -1 }, { 7, 10, -1 }, { 3, 10, -2 }, { 41, 10, -2 }, { 35, 10, -2 }, { -74, 10, -2 }, { 1, 10, -1 }, { -5, 10, -2 }, { -15, 10, -2 }, { 27, 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 { 344369, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1195, 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, 13, 16, 21, 18, 2, 9, 10, 19, 12, 14, 17, 6, 7, 3, 4, 15, 11, 5, 20, 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 { "12", "1 -0.41", "10 0.66", "12 0.37", "18 0.18", "19 0.5", "2 -0.57", "3 -0.65", "4 -0.57", "5 -0.73", "6 0.29", "7 0.57", "9 0.36" } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 3 4 10 anion" } } }, count { heavy-atom 10, 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 2 } } }