PC-Compound ::= { id { id cid 766656 }, 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 }, element { br, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 19, 13, 16, 15, 19, 8, 16, 8, 9, 10, 11, 12, 14, 13, 11, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 16, 17, 18, 29, 19, 30 }, order { single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, 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, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -72992, 10, -4 }, { -10189, 10, -4 }, { -44305, 10, -4 }, { 9857, 10, -4 }, { -19357, 10, -4 }, { 27629, 10, -4 }, { 54699, 10, -4 }, { 13518, 10, -4 }, { 31475, 10, -4 }, { 37317, 10, -4 }, { 45009, 10, -4 }, { 50852, 10, -4 }, { 2871, 10, -4 }, { 6917, 10, -3 }, { -33593, 10, -4 }, { -20481, 10, -4 }, { -36262, 10, -4 }, { -50399, 10, -4 }, { -5482, 10, -3 }, { 24289, 10, -4 }, { 34575, 10, -4 }, { 47887, 10, -4 }, { 58307, 10, -4 }, { 4213, 10, -4 }, { 4113, 10, -4 }, { 75091, 10, -4 }, { 70828, 10, -4 }, { 72903, 10, -4 }, { -29348, 10, -4 }, { -56524, 10, -4 } }, y { { -5328, 10, -4 }, { 1344, 10, -4 }, { -855, 10, -3 }, { 18858, 10, -4 }, { -19772, 10, -4 }, { 3415, 10, -4 }, { -3329, 10, -4 }, { 6932, 10, -4 }, { -9992, 10, -4 }, { 1345, 10, -3 }, { -13365, 10, -4 }, { 10079, 10, -4 }, { -4115, 10, -4 }, { -6937, 10, -4 }, { -648, 10, -4 }, { -7612, 10, -4 }, { 12436, 10, -4 }, { 13079, 10, -4 }, { 54, 10, -4 }, { -18126, 10, -4 }, { 23967, 10, -4 }, { -23845, 10, -4 }, { 17987, 10, -4 }, { -1026, 10, -3 }, { -10071, 10, -4 }, { 691, 10, -4 }, { -16393, 10, -4 }, { -7927, 10, -4 }, { 20738, 10, -4 }, { 21986, 10, -4 } }, z { { 178, 10, -4 }, { -119, 10, -4 }, { -13, 10, -4 }, { -339, 10, -4 }, { -294, 10, -4 }, { -9, 10, -3 }, { 181, 10, -4 }, { -235, 10, -4 }, { 6, 10, -4 }, { -51, 10, -4 }, { 144, 10, -4 }, { 84, 10, -4 }, { -282, 10, -4 }, { 335, 10, -4 }, { 23, 10, -4 }, { -144, 10, -4 }, { 193, 10, -4 }, { 277, 10, -4 }, { 146, 10, -4 }, { -37, 10, -4 }, { -13, 10, -3 }, { 199, 10, -4 }, { 96, 10, -4 }, { 8689, 10, -4 }, { -9394, 10, -4 }, { 5506, 10, -4 }, { 5608, 10, -4 }, { -9906, 10, -4 }, { 253, 10, -4 }, { 415, 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 "000BB2C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356061, 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 { 30453, 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 { "11089746 13 17418368104241485944", "11315181 36 18060422425786014209", "11524674 6 15985105249983628119", "12107183 9 17691125929006672920", "12166972 35 18271807951690266057", "12236239 1 18273496771015636505", "12516196 113 17988922267127101184", "12916748 109 18410015429419156553", "13073987 5 18340206293414952193", "13533116 47 13758085047795248500", "13685833 64 18409451383800746890", "14251764 18 18413109467692304197", "14251764 46 18202563977446795814", "14933364 13 18409731759534913473", "15183329 4 18409166588803611121", "15196674 1 18410856572529972709", "17834072 33 18342455962835083710", "17834072 8 18335138682824231295", "17834076 25 16630808807011323815", "17844677 252 18409454686694342661", "19141452 34 18410572920068484598", "19489759 90 16056882411998905635", "20281389 69 18334293175668303437", "20645477 70 18342178826234726334", "21267235 1 18410580577926257000", "21279426 13 18194965136570274396", "21315763 28 18410573980867046352", "22224240 67 16845282844573096422", "23402539 116 18202278109219792517", "23536379 177 18411419492466134945", "23559900 14 18200023070436536736", "29717793 49 17775010072767764716", "300161 21 18271801346045661050", "3004659 81 18334295358144179368", "335352 9 18410294718706043190", "34797466 226 16917073295507754448", "3545911 37 18411138043211716075", "4073 2 18040721423768859138", "4214541 1 18410856572529979205", "42788 4 18410855460133462529", "4325135 7 18131348618860545959", "4463277 17 18410293610483096228", "5104073 3 18410856598331497370", "542803 24 17275107232125778873", "54446538 1 18334858316265905925", "59755656 520 17822286916715541043", "8209 1 18410573985151457654", "9996256 80 18413388757174421295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37348, 10, -2 }, { 1869, 10, -2 }, { 154, 10, -2 }, { 61, 10, -2 }, { 645, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -222, 10, -2 }, { -24, 10, -2 }, { -23, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -3, 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 { 785007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 43, 121, 94, 50, 100, 144, 60, 139, 12, 143, 41, 19, 155, 82, 37, 103, 57, 122, 28, 97, 5, 108, 110, 129, 141, 95, 55, 87, 127, 33, 71, 102, 133, 113, 112, 156, 77, 120, 109, 146, 101, 116, 62, 67, 84, 38, 30, 105, 128, 96, 76, 4, 27, 75, 90, 149, 25, 29, 74, 21, 32, 125, 123, 13, 36, 56, 64, 92, 153, 69, 81, 88, 152, 154, 151, 20, 134, 9, 3, 6, 140, 40, 93, 53, 147, 8, 59, 117, 65, 80, 124, 54, 2, 150, 10, 11, 39, 107, 135, 72, 106, 61, 63, 145, 136, 118, 49, 68, 22, 142, 45, 18, 23, 137, 66, 114, 98, 14, 15, 157, 138, 89, 34, 48, 104, 99, 91, 86, 46, 26, 42, 58, 44, 130, 79, 17, 83, 111, 52, 115, 7, 47, 158, 35, 24, 73, 51, 132, 119, 85, 16, 148, 131, 126, 78, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.06", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.34", "14 0.14", "15 0.05", "16 0.81", "17 -0.15", "18 -0.15", "19 0.2", "2 -0.43", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "29 0.15", "3 -0.28", "30 0.15", "4 -0.57", "5 -0.57", "6 0.09", "7 -0.14", "8 0.42", "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 { 5, 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 3 15 17 18 19 rings", "6 6 7 9 10 11 12 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 2 } }