PC-Compounds ::= { { id { id cid 6335338 }, 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, 31, 32, 33 }, element { o, o, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 16, 33, 10, 13, 26, 5, 6, 8, 7, 10, 9, 11, 12, 14, 21, 12, 22, 23, 15, 24, 25, 16, 17, 15, 27, 28, 18, 19, 29, 20, 30, 20, 31, 32 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 7, right 10, rtop 23, rbottom 3, parity opposite, type planar } }, 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, 31, 32, 33 }, conformers { { x { { -287, 10, -4 }, { 37061, 10, -4 }, { 14025, 10, -4 }, { -22863, 10, -4 }, { -10147, 10, -4 }, { -34976, 10, -4 }, { -10379, 10, -4 }, { -23468, 10, -4 }, { -34994, 10, -4 }, { 2071, 10, -4 }, { -47258, 10, -4 }, { -2374, 10, -3 }, { 26948, 10, -4 }, { -3574, 10, -3 }, { -47621, 10, -4 }, { 38269, 10, -4 }, { 28439, 10, -4 }, { 51011, 10, -4 }, { 41182, 10, -4 }, { 52467, 10, -4 }, { -14517, 10, -4 }, { -44585, 10, -4 }, { 2806, 10, -4 }, { -56653, 10, -4 }, { -24086, 10, -4 }, { 13661, 10, -4 }, { -35983, 10, -4 }, { -57154, 10, -4 }, { 20114, 10, -4 }, { 59845, 10, -4 }, { 42328, 10, -4 }, { 62388, 10, -4 }, { 28354, 10, -4 } }, y { { -25252, 10, -4 }, { -20145, 10, -4 }, { -3979, 10, -4 }, { 4377, 10, -4 }, { -3267, 10, -4 }, { -2826, 10, -4 }, { -18276, 10, -4 }, { 18419, 10, -4 }, { -17481, 10, -4 }, { 2324, 10, -4 }, { 3976, 10, -4 }, { -24682, 10, -4 }, { 1614, 10, -4 }, { 25103, 10, -4 }, { 17895, 10, -4 }, { -6569, 10, -4 }, { 15502, 10, -4 }, { -892, 10, -4 }, { 21176, 10, -4 }, { 1298, 10, -3 }, { 24566, 10, -4 }, { -22571, 10, -4 }, { 13081, 10, -4 }, { -1506, 10, -4 }, { -35522, 10, -4 }, { -1405, 10, -3 }, { 35964, 10, -4 }, { 23094, 10, -4 }, { 22441, 10, -4 }, { -722, 10, -3 }, { 31978, 10, -4 }, { 174, 10, -2 }, { -22714, 10, -4 } }, z { { -6, 10, -4 }, { 9, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 5, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { -3, 10, -4 }, { 9, 10, -4 }, { -5, 10, -4 }, { -81, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { 605, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -9, 10, -4 }, { -5, 10, -4 }, { -3391, 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 "0060AB6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 71192, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35544, 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 { "10411042 1 17762056945119507011", "10616163 171 18339926025424655150", "1100329 8 16827563908814988440", "11405975 8 18408037407995487130", "11595378 159 17385990755084145536", "12107183 9 17975970969297286250", "12173636 292 18410852196037543207", "12236239 1 17821727247251398656", "12390115 104 18200048248178455849", "12596602 18 17095524040789803657", "12788726 201 17973153212784963227", "13167823 11 18408320003863885130", "138480 1 17617940227465419171", "14341114 176 18410862048856277516", "14508225 48 17982436394586088799", "14790565 3 18269281149563499049", "15042514 8 18192719062660852483", "15196674 1 18410573998062765766", "15256400 18 18409450254335254308", "17492 89 18410013260282168522", "17834072 32 18411139091437236257", "17844677 252 18338525234810180624", "1813 80 16732704939372657620", "20510252 161 18341617061554771483", "20645477 56 18408887330172703165", "20645477 70 16988292984512640838", "21065198 57 18410856590189993742", "21236236 1 18341612651040180487", "21267235 1 18337399334681824394", "21421861 104 17823122446825821610", "23227448 37 18412825798113815271", "23402539 116 18341888614982987565", "23557571 272 18270972352458380580", "23558518 356 18187932845020230338", "23559900 14 18272370828855628478", "245318 6 16665724009749179284", "3004659 81 18336267843603242726", "335352 9 18338516323043205182", "350125 39 18339083795491674361", "351380 180 18413387622548674741", "3545911 37 18411702093077971108", "4073 2 18113904901124422234", "4214541 1 18410573993989545924", "495365 180 17346022442652371850", "5104073 3 18408320003900575322", "543358 83 18410013200589696810", "559249 180 18410007711558409882", "633830 44 18341045220649944879", "77779 3 18410575110833789836", "9709674 26 18412269466895537542", "9981440 41 18335420175419220339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1168, 10, -2 }, { 282, 10, -2 }, { 6, 10, -1 }, { 768, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { -461, 10, -2 }, { 0, 10, 0 }, { -154, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 871025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2099, 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, 5, 2, 3, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.05", "11 -0.15", "12 -0.14", "13 0.1", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 0.03", "5 -0.01", "6 0.03", "7 0.54", "8 -0.15", "9 -0.18" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "6 13 16 17 18 19 20 rings", "6 4 5 6 7 9 12 rings", "6 4 6 8 11 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }