PC-Compounds ::= { { id { id cid 57577724 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 4, 8, 5, 8, 20, 8, 10, 10, 6, 16, 17, 7, 18, 19, 21, 22, 23, 10, 11, 12, 13, 24, 14, 25, 15, 26, 15, 27, 28 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 { { -9526, 10, -4 }, { -28782, 10, -4 }, { -546, 10, -3 }, { 6546, 10, -4 }, { -34181, 10, -4 }, { -49422, 10, -4 }, { -55614, 10, -4 }, { -15213, 10, -4 }, { 18859, 10, -4 }, { 6473, 10, -4 }, { 30696, 10, -4 }, { 19026, 10, -4 }, { 42701, 10, -4 }, { 31029, 10, -4 }, { 42868, 10, -4 }, { -30859, 10, -4 }, { -30401, 10, -4 }, { -52755, 10, -4 }, { -53246, 10, -4 }, { -35385, 10, -4 }, { -52799, 10, -4 }, { -66531, 10, -4 }, { -52322, 10, -4 }, { 30931, 10, -4 }, { 9977, 10, -4 }, { 51918, 10, -4 }, { 31165, 10, -4 }, { 52213, 10, -4 } }, y { { -25809, 10, -4 }, { -686, 10, -3 }, { -862, 10, -4 }, { -21147, 10, -4 }, { 6481, 10, -4 }, { 6189, 10, -4 }, { 20083, 10, -4 }, { -9666, 10, -4 }, { -521, 10, -4 }, { -7854, 10, -4 }, { -7015, 10, -4 }, { 13068, 10, -4 }, { 8, 10, -3 }, { 20163, 10, -4 }, { 13669, 10, -4 }, { 11083, 10, -4 }, { 12643, 10, -4 }, { 1227, 10, -4 }, { 181, 10, -4 }, { -14579, 10, -4 }, { 25196, 10, -4 }, { 19394, 10, -4 }, { 26209, 10, -4 }, { -17572, 10, -4 }, { 18391, 10, -4 }, { -4969, 10, -4 }, { 30742, 10, -4 }, { 19195, 10, -4 } }, z { { 1659, 10, -4 }, { 6, 10, -4 }, { -131, 10, -4 }, { 1532, 10, -4 }, { -1046, 10, -4 }, { -598, 10, -4 }, { -1222, 10, -4 }, { 39, 10, -3 }, { 173, 10, -4 }, { 547, 10, -4 }, { -3331, 10, -4 }, { 3314, 10, -4 }, { -3693, 10, -4 }, { 2951, 10, -4 }, { -551, 10, -4 }, { -10427, 10, -4 }, { 72, 10, -2 }, { 8601, 10, -4 }, { -8943, 10, -4 }, { 435, 10, -4 }, { -10482, 10, -4 }, { -888, 10, -4 }, { 7231, 10, -4 }, { -5916, 10, -4 }, { 6141, 10, -4 }, { -6438, 10, -4 }, { 5409, 10, -4 }, { -835, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036E90FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 243258, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30676, 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 { "100836 57 18334582342989242765", "10411042 1 17401767424151365347", "10447042 23 9799408884486990777", "10608611 8 18124877013140353208", "11471102 20 18343022185954478708", "122479 349 18334859467053254267", "12500047 106 18340486793581889866", "12596602 18 14129350572057426637", "12644460 14 18114461137231628739", "12730499 353 18337399249389094699", "12769317 202 18267572534205293989", "14123255 52 18410009936150690675", "14252887 29 11818990751548500904", "15196674 1 18410856598299776485", "17834072 32 18410013256044534829", "17834072 8 18272378555343298420", "18186145 218 18410285921737119686", "193927 3 10735874019427884349", "20645477 56 18335984263137469661", "20645477 70 17489040313760486854", "212847 35 18334577932332019356", "21524375 3 18409449176425160807", "22289505 5 18200875076158019124", "231179 274 18334294236651306413", "23402539 116 18272644671036982044", "23402655 69 18202001044689133124", "23559900 14 18272653476653569666", "25 1 18411415102993948375", "293599 30 18409732858766901493", "314194 84 8574413341019022625", "335352 9 18410856534592945566", "4028521 119 18343302574215065553", "495365 180 17417521514790138352", "4990 188 17988928868291284207", "5104073 3 18333728048055310890", "59124914 9 18338800009606384833", "633830 44 18411975875420043567", "6430166 295 18409164437320401264", "7832392 63 18337669836275303372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2976, 10, -1 }, { 1032, 10, -2 }, { 242, 10, -2 }, { 64, 10, -2 }, { 961, 10, -2 }, { 63, 10, -2 }, { 0, 10, 0 }, { -797, 10, -2 }, { -89, 10, -2 }, { 63, 10, -2 }, { 19, 10, -2 }, { -9, 10, -2 }, { -1, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 609985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 3, 15, 10, 12, 14, 13, 7, 2, 9, 8, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 0.18", "10 0.46", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.85", "20 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.51", "5 0.37", "8 0.46", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "6", "1 2 donor", "1 7 hydrophobe", "3 2 3 8 cation", "3 3 4 10 cation", "5 1 3 4 8 10 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }