PC-Compounds ::= { { id { id cid 161525 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12 }, aid2 { 10, 21, 11, 22, 13, 23, 13, 6, 7, 14, 15, 8, 9, 13, 16, 17, 11, 18, 10, 19, 12, 12, 20 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 29189, 10, -4 }, { 29441, 10, -4 }, { -44294, 10, -4 }, { -39952, 10, -4 }, { -12266, 10, -4 }, { 2276, 10, -4 }, { -21396, 10, -4 }, { 914, 10, -3 }, { 9013, 10, -4 }, { 22614, 10, -4 }, { 22741, 10, -4 }, { 29478, 10, -4 }, { -35983, 10, -4 }, { -14536, 10, -4 }, { -14596, 10, -4 }, { -19358, 10, -4 }, { -19594, 10, -4 }, { 3943, 10, -4 }, { 3654, 10, -4 }, { 40078, 10, -4 }, { 2292, 10, -3 }, { 38738, 10, -4 }, { -53729, 10, -4 } }, y { { 23929, 10, -4 }, { -23805, 10, -4 }, { -437, 10, -4 }, { 5, 10, -2 }, { -103, 10, -4 }, { -45, 10, -4 }, { -223, 10, -4 }, { -12097, 10, -4 }, { 12061, 10, -4 }, { 12115, 10, -4 }, { -12044, 10, -4 }, { 63, 10, -4 }, { 85, 10, -4 }, { -8771, 10, -4 }, { 8628, 10, -4 }, { 8523, 10, -4 }, { -928, 10, -3 }, { -21569, 10, -4 }, { 21456, 10, -4 }, { 178, 10, -4 }, { 31237, 10, -4 }, { -21897, 10, -4 }, { -359, 10, -4 } }, z { { -2357, 10, -4 }, { -2081, 10, -4 }, { -11907, 10, -4 }, { 10368, 10, -4 }, { 7238, 10, -4 }, { 3932, 10, -4 }, { -5079, 10, -4 }, { 2453, 10, -4 }, { 2314, 10, -4 }, { -779, 10, -4 }, { -641, 10, -4 }, { -2256, 10, -4 }, { -1207, 10, -4 }, { 13596, 10, -4 }, { 13488, 10, -4 }, { -11362, 10, -4 }, { -10981, 10, -4 }, { 3681, 10, -4 }, { 3446, 10, -4 }, { -4668, 10, -4 }, { -982, 10, -4 }, { -4208, 10, -4 }, { -9224, 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 "000276F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244885, 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 { 30504, 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 { "10608611 8 18187362142866955061", "10980938 120 18412542141114538660", "11031198 65 18335990868828975380", "11471102 20 18409446990270645172", "13380535 21 18337399364757158043", "13380535 76 18263924500526166298", "14251717 144 18412258432712662151", "14576447 43 18130497634718923815", "15219456 202 18187370977440375987", "15442244 35 18197222438253227689", "15477762 27 18340767057341049302", "16945 1 18338529590154626970", "18186145 218 17749111054526059601", "19026448 4 17967253100746515787", "19026448 5 17988926669658262497", "19422 9 18131351904035747279", "20279233 1 17603863416818481003", "20606313 2 18407757045188608388", "20645477 70 18410005516608569143", "20671657 53 18267027146109220110", "20820808 20 18341050843110366224", "20871998 22 17983863285453063430", "21499 59 18194401314934040740", "21501925 9 18339634539063566666", "21639500 275 18339918324353004001", "21730867 7 18334011700606696591", "22096605 113 18338515347521067801", "221490 88 18336273430348516154", "2255824 54 18412266121004977686", "22943178 12 18040157331554330515", "23402655 69 18411978049016405941", "23557571 272 17312827108525550069", "25 1 18337113478991400696", "2748010 2 18050024473656250368", "3071541 37 18334866047618229148", "522135 26 18412825772533869711", "581208 293 18412257367602879752", "7364860 26 18342457041394114456", "77492 1 17775574126047635761", "81539 233 18188209917982204788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 711, 10, -2 }, { 177, 10, -2 }, { 84, 10, -2 }, { 785, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 115, 10, -2 }, { -274, 10, -2 }, { 12, 10, -2 }, { 69, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 505125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1392, 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 "2010.05.05" }, value ivec { 1, 7, 6, 4, 2, 3, 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 -0.53", "10 0.08", "11 0.08", "12 -0.15", "13 0.66", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.45", "22 0.45", "23 0.5", "3 -0.65", "4 -0.57", "5 0.14", "6 -0.14", "7 0.06", "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 { 3, 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 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 13 anion", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 10 } } }