PC-Compound ::= { id { id cid 254856 }, 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 { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 14, 13, 15, 6, 6, 10, 8, 9, 13, 11, 21, 12, 22, 11, 12, 23, 24, 15, 16, 17, 18, 25, 19, 26, 20, 27, 20, 28, 29 }, order { single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, 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, 29 }, conformers { { x { { -9598, 10, -4 }, { -7931, 10, -4 }, { -23611, 10, -4 }, { 60497, 10, -4 }, { 57121, 10, -4 }, { 52808, 10, -4 }, { 11593, 10, -4 }, { 20016, 10, -4 }, { 16297, 10, -4 }, { 388, 10, -2 }, { 33777, 10, -4 }, { 30059, 10, -4 }, { -3071, 10, -4 }, { -23442, 10, -4 }, { -29833, 10, -4 }, { -29704, 10, -4 }, { -43111, 10, -4 }, { -43769, 10, -4 }, { -53053, 10, -4 }, { -53845, 10, -4 }, { 1622, 10, -3 }, { 9723, 10, -4 }, { 40285, 10, -4 }, { 33618, 10, -4 }, { -23478, 10, -4 }, { -44798, 10, -4 }, { -46242, 10, -4 }, { -62126, 10, -4 }, { -63921, 10, -4 } }, y { { 1614, 10, -4 }, { -11255, 10, -4 }, { 2209, 10, -3 }, { -7368, 10, -4 }, { 12224, 10, -4 }, { 1727, 10, -4 }, { -3086, 10, -4 }, { -13097, 10, -4 }, { 846, 10, -3 }, { 92, 10, -4 }, { -11491, 10, -4 }, { 10068, 10, -4 }, { -4796, 10, -4 }, { 6, 10, -2 }, { 11633, 10, -4 }, { -9583, 10, -4 }, { 10049, 10, -4 }, { -12224, 10, -4 }, { 1738, 10, -4 }, { -7395, 10, -4 }, { -22172, 10, -4 }, { 16445, 10, -4 }, { -19474, 10, -4 }, { 19237, 10, -4 }, { -16802, 10, -4 }, { 16855, 10, -4 }, { -19222, 10, -4 }, { 2251, 10, -4 }, { -10713, 10, -4 } }, z { { 5667, 10, -4 }, { -13564, 10, -4 }, { -4685, 10, -4 }, { -1805, 10, -4 }, { 7506, 10, -4 }, { 215, 10, -3 }, { -2677, 10, -4 }, { -7035, 10, -4 }, { 3219, 10, -4 }, { 511, 10, -4 }, { -5421, 10, -4 }, { 4831, 10, -4 }, { -4401, 10, -4 }, { 4946, 10, -4 }, { -2758, 10, -4 }, { 11019, 10, -4 }, { -9144, 10, -4 }, { 12438, 10, -4 }, { -592, 10, -3 }, { 5124, 10, -4 }, { -11635, 10, -4 }, { 6525, 10, -4 }, { -8897, 10, -4 }, { 9462, 10, -4 }, { 16311, 10, -4 }, { -17476, 10, -4 }, { 20403, 10, -4 }, { -11919, 10, -4 }, { 7556, 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 "0003E38800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735209, 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 { 35604, 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 { "10 15 18338227272034321904", "11128504 68 15338830989093011952", "11315181 36 17167586002745862317", "12107183 9 17101695354859425704", "12236239 1 15985107405212794579", "12403259 415 18060127739279248768", "12507557 5 18410013255970805361", "12507560 40 18411703153628769366", "12596602 18 17458338672100543048", "13403585 85 18113615711716449989", "13533116 47 17895463727010470611", "13583140 156 18409445890722386467", "13675066 3 18411982473148919880", "1420 363 18411986857656589774", "14251764 18 12540696994914306933", "14341114 176 18260834821175435952", "14573314 32 18186804647147440319", "17834072 33 17313110782103477836", "18927931 339 18186807997965794555", "19489759 90 17749107790366706299", "200 152 17775564226359034321", "20279233 1 18335709329549106979", "20645477 70 18059575716229024310", "21033648 29 18201422671424119961", "21267235 1 18059866030601565310", "21682296 61 17915188923037885702", "22854114 59 18272655649068361835", "23402539 116 18114177558206070263", "23557571 272 18333453127636744357", "23559900 14 18187081750153125913", "26918003 58 18408889555145039379", "351380 180 18335419067063955953", "3545911 37 18410856559639815583", "4214541 1 18113338600473854889", "4325135 7 17632572765005141519", "5104073 3 18268430144383831962", "542803 24 15791733005217079587", "59755656 215 18261394421028466730", "67856867 119 17314241127138273300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37726, 10, -2 }, { 135, 10, -1 }, { 148, 10, -2 }, { 103, 10, -2 }, { 686, 10, -2 }, { 33, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 139, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -18, 10, -2 }, { 155, 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 { 814828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2039, 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, 65, 32, 36, 50, 31, 64, 5, 49, 53, 16, 47, 59, 56, 62, 48, 2, 63, 10, 44, 18, 51, 3, 25, 58, 57, 4, 42, 24, 40, 13, 41, 7, 37, 43, 15, 33, 54, 12, 6, 45, 60, 14, 35, 9, 34, 55, 8, 26, 29, 21, 23, 11, 38, 27, 30, 52, 20, 28, 61, 17, 22, 46, 39, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.23", "10 0.13", "11 -0.15", "12 -0.15", "13 0.63", "14 0.09", "15 0.54", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 0.91", "7 0.09", "8 -0.15", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 7 8 9 10 11 12 rings", "7 14 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } }