PC-Compounds ::= { { id { id cid 11084068 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 4, 25, 3, 5, 8, 12, 4, 13, 14, 6, 15, 7, 16, 17, 7, 9, 18, 10, 11, 19, 20, 21, 22, 23, 24, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 8, bottom 5, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, below 15, 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 }, conformers { { x { { 21452, 10, -4 }, { -9427, 10, -4 }, { -983, 10, -4 }, { 13677, 10, -4 }, { -383, 10, -3 }, { 19184, 10, -4 }, { 1113, 10, -3 }, { -23847, 10, -4 }, { 34039, 10, -4 }, { -33563, 10, -4 }, { -27832, 10, -4 }, { -8556, 10, -4 }, { -4919, 10, -4 }, { -1459, 10, -4 }, { 14645, 10, -4 }, { -6585, 10, -4 }, { -8169, 10, -4 }, { 15415, 10, -4 }, { 37413, 10, -4 }, { 39328, 10, -4 }, { 37017, 10, -4 }, { -3315, 10, -3 }, { -31163, 10, -4 }, { -4388, 10, -3 }, { 20953, 10, -4 }, { -38316, 10, -4 }, { -20859, 10, -4 } }, y { { -18789, 10, -4 }, { 1385, 10, -4 }, { -1073, 10, -3 }, { -9, 10, -1 }, { 1409, 10, -3 }, { 479, 10, -3 }, { 15075, 10, -4 }, { -594, 10, -4 }, { 6636, 10, -4 }, { -556, 10, -4 }, { -2307, 10, -4 }, { 2572, 10, -4 }, { -19917, 10, -4 }, { -12438, 10, -4 }, { -11007, 10, -4 }, { 14824, 10, -4 }, { 22865, 10, -4 }, { 24848, 10, -4 }, { 3405, 10, -4 }, { 772, 10, -4 }, { 17103, 10, -4 }, { 901, 10, -3 }, { -8576, 10, -4 }, { -2056, 10, -4 }, { -16903, 10, -4 }, { -3728, 10, -4 }, { -2381, 10, -4 } }, z { { 3151, 10, -4 }, { -3549, 10, -4 }, { 487, 10, -4 }, { -3719, 10, -4 }, { 3056, 10, -4 }, { -896, 10, -4 }, { 2296, 10, -4 }, { 29, 10, -4 }, { -2179, 10, -4 }, { -11397, 10, -4 }, { 12721, 10, -4 }, { -14446, 10, -4 }, { -4066, 10, -4 }, { 11333, 10, -4 }, { -14453, 10, -4 }, { 13644, 10, -4 }, { -1909, 10, -4 }, { 4369, 10, -4 }, { -12081, 10, -4 }, { 5401, 10, -4 }, { -934, 10, -4 }, { -16707, 10, -4 }, { -18454, 10, -4 }, { -8042, 10, -4 }, { 12681, 10, -4 }, { 15144, 10, -4 }, { 21025, 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 "00A9212400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 132107, 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 { 15223, 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 { "10219947 1 18335984254800963516", "12138202 97 17531516685471650195", "12716758 59 16733262348865635235", "12897270 3 18409448106735470789", "12932764 1 17917993875704508041", "14993402 34 17846493755489077149", "15219456 202 18040436572963242259", "15775835 57 18272371988079872253", "16945 1 18410857693611577408", "17844478 74 18041290927873723265", "20201158 50 18333730225682752963", "20279233 1 17967252005282019939", "20645477 70 18338228272318771911", "21501502 16 18266456503595117021", "23235685 24 18337670914217298432", "23402655 69 18340190909544017101", "23552423 10 18191026707531631782", "2748010 2 18195526995892328036", "29004967 10 18334019401535955353", "3248919 1 17894912927572036157", "5084963 1 17988357173863627593", "528862 383 18335133189840809970", "528886 8 18342173405500240754", "63268167 104 18342454846291292809", "8030462 33 18412267211689125229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 503, 10, -2 }, { 149, 10, -2 }, { 93, 10, -2 }, { 82, 10, -2 }, { 17, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -47, 10, -2 }, { -95, 10, -2 }, { 16, 10, -2 }, { 79, 10, -2 }, { 3, 10, -2 }, { -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 { 436867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 6, 3, 7, 1, 5, 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 { "14", "1 -0.68", "10 0.14", "11 -0.3", "18 0.15", "2 0.14", "25 0.4", "26 0.15", "27 0.15", "4 0.42", "5 0.14", "6 -0.28", "7 -0.29", "8 -0.28", "9 0.14" } }, { 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 { 18, 10, -1 } }, { 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 { "3", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }