PC-Compounds ::= { { id { id cid 20282677 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, cl, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12 }, aid2 { 5, 9, 10, 5, 6, 10, 7, 8, 13, 9, 14, 9, 15, 11, 12, 16, 17, 18 }, order { single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2383, 10, -4 }, { -41907, 10, -4 }, { 22758, 10, -4 }, { 2926, 10, -4 }, { -4813, 10, -4 }, { -32, 10, -2 }, { -18676, 10, -4 }, { -17064, 10, -4 }, { -24802, 10, -4 }, { 17441, 10, -4 }, { 25807, 10, -4 }, { 39148, 10, -4 }, { 2646, 10, -4 }, { -24731, 10, -4 }, { -21704, 10, -4 }, { 20803, 10, -4 }, { 45053, 10, -4 }, { 44496, 10, -4 } }, y { { 2604, 10, -3 }, { -4477, 10, -4 }, { 701, 10, -3 }, { -815, 10, -4 }, { 10475, 10, -4 }, { -13237, 10, -4 }, { 9343, 10, -4 }, { -1437, 10, -3 }, { -3079, 10, -4 }, { -12, 10, -3 }, { -8456, 10, -4 }, { -8315, 10, -4 }, { -22141, 10, -4 }, { 18139, 10, -4 }, { -24109, 10, -4 }, { -14545, 10, -4 }, { -14369, 10, -4 }, { -2313, 10, -4 } }, z { { 3228, 10, -4 }, { 1786, 10, -4 }, { -1136, 10, -3 }, { -1549, 10, -4 }, { 1138, 10, -4 }, { -32, 10, -2 }, { 2173, 10, -4 }, { -2164, 10, -4 }, { 521, 10, -4 }, { -2739, 10, -4 }, { 6486, 10, -4 }, { 5681, 10, -4 }, { -5381, 10, -4 }, { 4263, 10, -4 }, { -3493, 10, -4 }, { 13935, 10, -4 }, { 12478, 10, -4 }, { -1595, 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 "01357D3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 328619, 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 { "10130415 120 18335138704415157867", "11132069 177 18272375213747998065", "11401426 45 18272642438265852679", "12032990 46 18411986836324385959", "124424 183 18260263049696798651", "14993402 34 18341620338514500455", "16945 1 18272660060247636303", "17804303 29 18127128576900064346", "18186145 218 11386371469308535671", "19026448 4 16226050024343356327", "193761 8 17764305437459357295", "20510252 161 18200872855686067288", "20511035 2 18053949734130088247", "20559304 39 18408889537965020502", "20645476 183 17896900930320594575", "20871998 184 18201151040670213286", "21501502 16 17983292913706016063", "2297311 6 18272377426157360846", "23402539 116 18130493159489393959", "23419403 2 15905943749287262685", "23463225 33 18408886204743604494", "23552423 10 17905046202827194565", "23559900 14 18199743653698433850", "2748010 2 17112989460985312605", "369184 2 18131059420678035874", "43471831 8 18191865626266958386", "53812654 25 18342173384030685550", "7364860 26 18340769368318304044", "81228 2 18198921213761885193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24482, 10, -2 }, { 573, 10, -2 }, { 19, 10, -1 }, { 79, 10, -2 }, { 9, 10, -2 }, { 127, 10, -2 }, { 5, 10, -2 }, { -226, 10, -2 }, { -92, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 }, { -33, 10, -2 }, { 2, 10, -2 }, { -38, 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 { 493302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1457, 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, 6, 5, 3, 2, 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 { "18", "1 -0.18", "10 0.47", "11 -0.14", "12 -0.3", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.18", "3 -0.57", "4 0.09", "5 0.18", "6 -0.15", "7 -0.15", "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 { "3", "1 12 hydrophobe", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 1 } } }