PC-Compounds ::= { { id { id cid 13502306 }, 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 { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16 }, aid2 { 7, 24, 8, 12, 16, 15, 25, 15, 7, 8, 17, 18, 15, 19, 9, 10, 11, 13, 20, 14, 21, 13, 14, 22, 23, 26, 27, 28 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 15, below 19, parity any, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 28765, 10, -4 }, { 9705, 10, -4 }, { -47212, 10, -4 }, { 43761, 10, -4 }, { 46163, 10, -4 }, { 17159, 10, -4 }, { 30549, 10, -4 }, { 6589, 10, -4 }, { -7702, 10, -4 }, { -12242, 10, -4 }, { -15884, 10, -4 }, { -34144, 10, -4 }, { -25631, 10, -4 }, { -29271, 10, -4 }, { 40931, 10, -4 }, { -51536, 10, -4 }, { 18015, 10, -4 }, { 13919, 10, -4 }, { 34335, 10, -4 }, { -5838, 10, -4 }, { -12214, 10, -4 }, { -28765, 10, -4 }, { -35854, 10, -4 }, { 371, 10, -2 }, { 50419, 10, -4 }, { -46371, 10, -4 }, { -62173, 10, -4 }, { -50669, 10, -4 } }, y { { -9934, 10, -4 }, { -198, 10, -2 }, { 3639, 10, -4 }, { 1402, 10, -3 }, { 10303, 10, -4 }, { 2503, 10, -4 }, { -3395, 10, -4 }, { -8338, 10, -4 }, { -5158, 10, -4 }, { 7602, 10, -4 }, { -15084, 10, -4 }, { 734, 10, -4 }, { 10585, 10, -4 }, { -121, 10, -2 }, { 7472, 10, -4 }, { 16952, 10, -4 }, { 7614, 10, -4 }, { 9777, 10, -4 }, { -10743, 10, -4 }, { 15379, 10, -4 }, { -25103, 10, -4 }, { 2074, 10, -3 }, { -19812, 10, -4 }, { -14464, 10, -4 }, { 21098, 10, -4 }, { 24254, 10, -4 }, { 17488, 10, -4 }, { 19336, 10, -4 } }, z { { 12288, 10, -4 }, { -8947, 10, -4 }, { 4446, 10, -4 }, { -9841, 10, -4 }, { 12407, 10, -4 }, { -4523, 10, -4 }, { -217, 10, -4 }, { -5748, 10, -4 }, { -3029, 10, -4 }, { -5557, 10, -4 }, { 1911, 10, -4 }, { 1986, 10, -4 }, { -3017, 10, -4 }, { 4449, 10, -4 }, { 1707, 10, -4 }, { 1685, 10, -4 }, { -14172, 10, -4 }, { 3018, 10, -4 }, { -7403, 10, -4 }, { -9595, 10, -4 }, { 3924, 10, -4 }, { -5188, 10, -4 }, { 8355, 10, -4 }, { 14433, 10, -4 }, { -8497, 10, -4 }, { 8007, 10, -4 }, { 4223, 10, -4 }, { -897, 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 "00CE076200000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413812, 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 { 40666, 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 { "10014705 185 18410573973010451853", "11132069 177 18408608071499097341", "11543360 7 13830126221788003090", "117890 112 18411699851252891649", "12251169 10 18113337526526192372", "12507560 40 17604420795840629774", "13214271 11 18412545440118881719", "13288520 33 8358262544541769985", "13675066 3 16515405132086403631", "13690532 89 8286198344833714765", "13897977 58 18261398891846361252", "14252887 29 14706922930610723928", "14341114 328 17822009843599773576", "14445660 50 18186522132904519566", "14993402 34 14405181759866560611", "15219456 202 18341901757488246999", "15375358 24 18410578366461217839", "17834072 32 18341615961748043124", "17846911 113 18412262813964204969", "19050596 39 17895191142837205288", "19784866 170 18336274482815327111", "204376 136 18342739615566273207", "20645477 56 18410578370772035389", "20645477 70 17274832289784017030", "20871999 31 11887959839183685707", "21119208 17 13110965331398848024", "212847 35 18343864407703726360", "21618674 25 18343582911062339955", "21637258 2 13623823777860153257", "22854114 59 18343584040300940297", "22926399 37 17060339630251597907", "23402539 116 18335131004055689575", "23403322 49 8142098566947672592", "23557571 272 18200328730526967967", "23559900 14 18337967679225167278", "2916195 48 17560227159018876808", "296302 2 18412829075390191499", "42 15 16732985301778673651", "449060 50 18343026566894954191", "465052 167 11098153136419253945", "5104073 3 18409452453564329819", "5374978 207 17603867792963082492", "633830 44 18409448089904066854", "7364860 26 18197219148456387718", "76465 3 11098148802770638089", "90316 7 17531242829471693125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 1009, 10, -2 }, { 167, 10, -2 }, { 92, 10, -2 }, { 75, 10, -2 }, { 19, 10, -2 }, { -9, 10, -2 }, { -56, 10, -1 }, { -221, 10, -2 }, { -41, 10, -2 }, { 9, 10, -2 }, { 72, 10, -2 }, { 1, 10, -2 }, { 6, 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 { 622566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1707, 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 { 6, 133, 52, 69, 138, 30, 137, 37, 136, 126, 81, 53, 129, 95, 140, 74, 139, 14, 45, 109, 51, 106, 47, 122, 1, 118, 82, 124, 85, 13, 10, 84, 120, 113, 19, 46, 66, 98, 125, 64, 3, 121, 70, 35, 73, 58, 63, 39, 87, 68, 16, 112, 23, 86, 116, 5, 18, 107, 32, 131, 77, 15, 20, 93, 38, 132, 127, 92, 36, 102, 97, 60, 134, 111, 67, 117, 42, 108, 55, 33, 130, 128, 115, 9, 100, 29, 12, 65, 91, 96, 2, 114, 50, 34, 135, 59, 54, 24, 7, 104, 90, 27, 72, 62, 43, 41, 101, 119, 26, 57, 123, 28, 4, 8, 11, 22, 78, 99, 48, 56, 61, 21, 49, 17, 75, 110, 25, 31, 80, 88, 103, 105, 76, 71, 89, 83, 44, 79, 40, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.66", "16 0.28", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.5", "3 -0.36", "4 -0.65", "5 -0.57", "6 0.06", "7 0.34", "8 0.42", "9 0.09" } }, { 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 { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 15 anion", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }