PC-Compounds ::= { { id { id cid 1348 }, 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, 34, 35, 36, 37, 38 }, element { cl, n, n, n, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 22, 8, 14, 27, 4, 7, 8, 6, 7, 10, 8, 11, 9, 15, 16, 12, 25, 13, 26, 13, 28, 29, 17, 18, 19, 30, 20, 31, 22, 32, 23, 33, 21, 34, 21, 35, 36, 24, 24, 37, 38 }, order { single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -47238, 10, -4 }, { -21493, 10, -4 }, { 7887, 10, -4 }, { -4983, 10, -4 }, { 14866, 10, -4 }, { 1582, 10, -4 }, { 17457, 10, -4 }, { -7941, 10, -4 }, { 30633, 10, -4 }, { 24873, 10, -4 }, { -1571, 10, -4 }, { 21638, 10, -4 }, { 844, 10, -3 }, { -33563, 10, -4 }, { 38875, 10, -4 }, { 35087, 10, -4 }, { -34342, 10, -4 }, { -44859, 10, -4 }, { 51576, 10, -4 }, { 47786, 10, -4 }, { 5603, 10, -3 }, { -46325, 10, -4 }, { -5684, 10, -3 }, { -57573, 10, -4 }, { 35278, 10, -4 }, { -1173, 10, -3 }, { -22634, 10, -4 }, { 29413, 10, -4 }, { 5945, 10, -4 }, { 35551, 10, -4 }, { 28782, 10, -4 }, { -2567, 10, -3 }, { -44433, 10, -4 }, { 57995, 10, -4 }, { 51258, 10, -4 }, { 65918, 10, -4 }, { -65598, 10, -4 }, { -66976, 10, -4 } }, y { { -28244, 10, -4 }, { 9766, 10, -4 }, { -11245, 10, -4 }, { -6983, 10, -4 }, { 10747, 10, -4 }, { 15144, 10, -4 }, { -2549, 10, -4 }, { 5859, 10, -4 }, { -8506, 10, -4 }, { 19734, 10, -4 }, { 28489, 10, -4 }, { 32969, 10, -4 }, { 37337, 10, -4 }, { 2743, 10, -4 }, { -8285, 10, -4 }, { -14471, 10, -4 }, { -8021, 10, -4 }, { 6478, 10, -4 }, { -14027, 10, -4 }, { -20215, 10, -4 }, { -19993, 10, -4 }, { -14996, 10, -4 }, { -496, 10, -4 }, { -11234, 10, -4 }, { 16728, 10, -4 }, { 32305, 10, -4 }, { 18692, 10, -4 }, { 39873, 10, -4 }, { 47638, 10, -4 }, { -3676, 10, -4 }, { -14728, 10, -4 }, { -10956, 10, -4 }, { 14819, 10, -4 }, { -13854, 10, -4 }, { -24861, 10, -4 }, { -24465, 10, -4 }, { 2431, 10, -4 }, { -16577, 10, -4 } }, z { { -17742, 10, -4 }, { 5174, 10, -4 }, { 5981, 10, -4 }, { 6959, 10, -4 }, { -1066, 10, -4 }, { -63, 10, -4 }, { 2073, 10, -4 }, { 3996, 10, -4 }, { 1503, 10, -4 }, { -5124, 10, -4 }, { -3128, 10, -4 }, { -8145, 10, -4 }, { -7149, 10, -4 }, { 362, 10, -3 }, { 12753, 10, -4 }, { -10292, 10, -4 }, { -5261, 10, -4 }, { 10954, 10, -4 }, { 12208, 10, -4 }, { -10837, 10, -4 }, { 414, 10, -4 }, { -6795, 10, -4 }, { 9421, 10, -4 }, { 548, 10, -4 }, { -6029, 10, -4 }, { -2566, 10, -4 }, { 9899, 10, -4 }, { -11282, 10, -4 }, { -9525, 10, -4 }, { 22025, 10, -4 }, { -19149, 10, -4 }, { -11134, 10, -4 }, { 17914, 10, -4 }, { 20966, 10, -4 }, { -2002, 10, -3 }, { -11, 10, -4 }, { 15139, 10, -4 }, { -543, 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 "0000054400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923507, 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 { 35549, 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 { "10042902 136 18202006521062690270", "10411042 1 18334859368669926584", "10622 236 17985810748364095759", "11265709 11 18335704901575039856", "12107183 9 18269567052946377889", "12236239 1 18272655653853803505", "12422481 6 17561082475427142806", "12516196 113 18335422348698493226", "12553582 1 18262233326672117210", "12616971 3 18411986884149060707", "12623949 98 17631742552159391302", "13009979 54 18201731643145255185", "13690498 29 18187087204777683141", "13782708 43 17386294298167157499", "13862211 1 18261673679849376458", "13899415 180 18260822696256101229", "14117953 113 18342455890659351933", "14347329 18 15358240612277008703", "14556957 393 17387721339594702510", "14739800 52 17488740232405708281", "14767858 380 18041860453981192646", "15250474 111 18057600061496053431", "17492 89 18267306624300989743", "17818456 19 17987531333610823161", "1813 80 18410579448576718236", "18222031 100 18409450258893738402", "19141452 34 18130228155849393667", "19319366 153 17046814804364955351", "20028762 73 18343581850063746895", "20612939 158 18334015034013164125", "20645477 70 18261111936834174729", "21267235 1 18409457964276232995", "21424621 283 8574418825734646406", "21641784 216 17459769024958442444", "21709351 56 18335415756129344191", "21781055 127 16915130390152941537", "23402539 116 18338231557578142106", "23559900 14 18335699502832550835", "24771293 8 18341043112628344896", "249057 3 18410854327259303869", "3004659 81 18271814548701263125", "312425 54 17417812794750606499", "314194 84 18333736805820843426", "338550 245 18131069372175848719", "351380 3 18335140860489143387", "463206 1 18114180813275122106", "5104073 3 18271815674367797755", "559249 180 18342457011735778611", "6058803 2 18127140882271641249", "67856867 119 18270396230030543337", "7471813 234 18408322185470134980", "7495541 125 17822584879369632963", "7970288 3 18336544919742820730", "8863177 126 17678198159662372379", "9709674 26 18262804115499879963", "9841814 1 18113610210063882400", "9971528 1 18411697703383927112", "9981440 41 17401763519914928065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48084, 10, -2 }, { 1318, 10, -2 }, { 359, 10, -2 }, { 122, 10, -2 }, { 793, 10, -2 }, { 291, 10, -2 }, { 1, 10, -1 }, { -1197, 10, -2 }, { -73, 10, -2 }, { -213, 10, -2 }, { 175, 10, -2 }, { 17, 10, -2 }, { -49, 10, -2 }, { -192, 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 { 1064054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2566, 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 { 1, 18, 25, 17, 7, 21, 23, 12, 19, 26, 16, 20, 14, 13, 15, 10, 8, 24, 6, 9, 22, 2, 5, 11, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.6", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.31", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.31", "7 0.31", "8 0.41" } }, { 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 { 3, 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 2 donor", "1 3 acceptor", "3 2 4 8 cation", "6 14 17 18 22 23 24 rings", "6 3 4 5 6 7 8 rings", "6 5 6 10 11 12 13 rings", "6 9 15 16 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }