PC-Compounds ::= { { id { id cid 21872641 }, 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, 33, 34, 35, 36, 37 }, element { s, o, o, o, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 2, 3, 4, 9, 37, 6, 7, 20, 21, 8, 22, 23, 9, 13, 11, 24, 25, 10, 12, 15, 17, 26, 27, 14, 16, 14, 28, 29, 18, 30, 19, 31, 32, 33, 34, 19, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 1961, 10, -4 }, { -526, 10, -3 }, { 15992, 10, -4 }, { -2208, 10, -4 }, { 17473, 10, -4 }, { 27065, 10, -4 }, { 3069, 10, -4 }, { 41646, 10, -4 }, { -5171, 10, -4 }, { -18665, 10, -4 }, { 50803, 10, -4 }, { -23876, 10, -4 }, { -2055, 10, -4 }, { -15437, 10, -4 }, { -27104, 10, -4 }, { -37371, 10, -4 }, { 65235, 10, -4 }, { -40486, 10, -4 }, { -4561, 10, -3 }, { 19158, 10, -4 }, { 20331, 10, -4 }, { 26519, 10, -4 }, { 24072, 10, -4 }, { 4491, 10, -3 }, { 42413, 10, -4 }, { 50261, 10, -4 }, { 47445, 10, -4 }, { 4232, 10, -4 }, { -19228, 10, -4 }, { -24536, 10, -4 }, { -41593, 10, -4 }, { 66158, 10, -4 }, { 71608, 10, -4 }, { 69016, 10, -4 }, { -46993, 10, -4 }, { -56047, 10, -4 }, { -2435, 10, -4 } }, y { { 18485, 10, -4 }, { 26567, 10, -4 }, { 17113, 10, -4 }, { 2439, 10, -3 }, { -6663, 10, -4 }, { -7039, 10, -4 }, { -8466, 10, -4 }, { -4478, 10, -4 }, { 2367, 10, -4 }, { 385, 10, -4 }, { -4678, 10, -4 }, { -12772, 10, -4 }, { -21404, 10, -4 }, { -23558, 10, -4 }, { 1117, 10, -3 }, { -14755, 10, -4 }, { -176, 10, -3 }, { 9016, 10, -4 }, { -3921, 10, -4 }, { 1844, 10, -4 }, { -15069, 10, -4 }, { -17126, 10, -4 }, { -497, 10, -4 }, { -12068, 10, -4 }, { 5265, 10, -4 }, { -14471, 10, -4 }, { 2787, 10, -4 }, { -29963, 10, -4 }, { -33756, 10, -4 }, { 21597, 10, -4 }, { -24779, 10, -4 }, { 8125, 10, -4 }, { -1966, 10, -4 }, { -9219, 10, -4 }, { 17454, 10, -4 }, { -5585, 10, -4 }, { 35948, 10, -4 } }, z { { -3631, 10, -4 }, { 8552, 10, -4 }, { -221, 10, -4 }, { -16197, 10, -4 }, { -9766, 10, -4 }, { 2254, 10, -4 }, { -6193, 10, -4 }, { -1684, 10, -4 }, { -3131, 10, -4 }, { 215, 10, -4 }, { 10561, 10, -4 }, { 456, 10, -4 }, { -5957, 10, -4 }, { -2657, 10, -4 }, { 3328, 10, -4 }, { 3802, 10, -4 }, { 6769, 10, -4 }, { 6631, 10, -4 }, { 6868, 10, -4 }, { -16462, 10, -4 }, { -16287, 10, -4 }, { 6604, 10, -4 }, { 10493, 10, -4 }, { -8895, 10, -4 }, { -6656, 10, -4 }, { 15455, 10, -4 }, { 17853, 10, -4 }, { -8279, 10, -4 }, { -2525, 10, -4 }, { 224, 10, -3 }, { 4035, 10, -4 }, { 2156, 10, -4 }, { 15665, 10, -4 }, { -295, 10, -4 }, { 8749, 10, -4 }, { 9375, 10, -4 }, { 965, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014DC00100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540798, 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 { 40678, 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 18341062856397520119", "11132069 177 18341056228672158262", "12011746 2 18343013367933030333", "12236239 1 17894353280917950982", "12251169 10 18412545426785671102", "12403814 3 18040151799193283228", "13140716 1 18339644567442859538", "13214271 11 18273492364395132199", "15163728 17 13829310298318954899", "15196674 1 18339927120371880872", "15375462 189 18040711463760610106", "16945 1 18198077901813344911", "17804303 29 18342181097734024225", "17980427 23 17917427687356386285", "1813 80 17313391089361241926", "19784866 170 18342740698172481182", "200 152 15285355107421121994", "20510252 161 18200878344569719456", "20600515 1 18411147947522397636", "21029758 27 18260274074350203623", "21267235 1 18337964466378522242", "21501502 16 18124884705442728119", "21637258 2 15936410078205406587", "2297311 6 18341059545267898446", "2334 1 18196668491199760821", "23366157 5 17826799436340924588", "23402539 116 18343576347993771759", "23557571 272 18271260339222794782", "23559900 14 18128559084487926966", "23622692 118 18057315309301046671", "2748010 2 17906754509374671183", "335352 9 18410856581842711143", "34934 24 18339640019621190623", "4409770 3 17896302628665439933", "5104073 3 18267597977591043227", "59755656 215 18200882764967384198", "69474 34 18343297098126501592", "81228 2 18048904929594176117", "90316 7 18187925032574737860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37725, 10, -2 }, { 981, 10, -2 }, { 244, 10, -2 }, { 1, 10, 0 }, { 1404, 10, -2 }, { 78, 10, -2 }, { -12, 10, -2 }, { -183, 10, -2 }, { 455, 10, -2 }, { -13, 10, -1 }, { -39, 10, -2 }, { 28, 10, -2 }, { 23, 10, -2 }, { -17, 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 { 787705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2142, 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 { 2, 18, 1, 20, 23, 28, 29, 9, 30, 6, 27, 11, 3, 25, 32, 33, 16, 10, 15, 24, 26, 13, 22, 5, 19, 17, 12, 31, 8, 14, 7, 21, 4 } } } } }, 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 1.49", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.65", "5 0.14", "7 -0.14", "9 -0.01" } }, { 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 { 5, 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 { "8", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "4 5 6 8 11 hydrophobe", "6 10 12 15 16 18 19 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 1 } } }