PC-Compounds ::= { { id { id cid 18893787 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { cl, s, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 12, 17, 14, 15, 20, 24, 20, 25, 31, 26, 14, 15, 16, 17, 22, 23, 26, 43, 13, 14, 32, 15, 33, 34, 35, 36, 37, 18, 19, 20, 21, 38, 22, 39, 40, 25, 27, 26, 41, 42, 28, 29, 44, 30, 45, 30, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -50108, 10, -4 }, { 11813, 10, -4 }, { -7669, 10, -4 }, { -3547, 10, -4 }, { 17878, 10, -4 }, { 26673, 10, -4 }, { -20676, 10, -4 }, { -7528, 10, -4 }, { -9098, 10, -4 }, { 37072, 10, -4 }, { -10106, 10, -4 }, { 11036, 10, -4 }, { 1299, 10, -3 }, { -2903, 10, -4 }, { -792, 10, -4 }, { -23004, 10, -4 }, { 29456, 10, -4 }, { 34567, 10, -4 }, { 48384, 10, -4 }, { 26245, 10, -4 }, { 56553, 10, -4 }, { 50457, 10, -4 }, { -22338, 10, -4 }, { 9156, 10, -4 }, { -27385, 10, -4 }, { -3803, 10, -4 }, { -29363, 10, -4 }, { -39454, 10, -4 }, { -41435, 10, -4 }, { -4648, 10, -3 }, { -26592, 10, -4 }, { 18133, 10, -4 }, { 19174, 10, -4 }, { 17356, 10, -4 }, { -28776, 10, -4 }, { -23457, 10, -4 }, { -27141, 10, -4 }, { 52919, 10, -4 }, { 67348, 10, -4 }, { 5638, 10, -3 }, { 7088, 10, -4 }, { 13692, 10, -4 }, { -5528, 10, -4 }, { -26012, 10, -4 }, { -43983, 10, -4 }, { -55869, 10, -4 }, { -19931, 10, -4 }, { -27225, 10, -4 }, { -36255, 10, -4 } }, y { { -19737, 10, -4 }, { 5203, 10, -4 }, { 16961, 10, -4 }, { 47149, 10, -4 }, { -23459, 10, -4 }, { -30849, 10, -4 }, { 1443, 10, -4 }, { -37667, 10, -4 }, { 32855, 10, -4 }, { 13402, 10, -4 }, { -20496, 10, -4 }, { 21339, 10, -4 }, { 32948, 10, -4 }, { 23246, 10, -4 }, { 38615, 10, -4 }, { 36576, 10, -4 }, { 2249, 10, -4 }, { -10625, 10, -4 }, { -12151, 10, -4 }, { -22566, 10, -4 }, { -916, 10, -4 }, { 11524, 10, -4 }, { -14448, 10, -4 }, { -34802, 10, -4 }, { -359, 10, -3 }, { -31287, 10, -4 }, { -19442, 10, -4 }, { 2277, 10, -4 }, { -1358, 10, -3 }, { -272, 10, -3 }, { 1255, 10, -3 }, { 2179, 10, -3 }, { 40752, 10, -4 }, { 30186, 10, -4 }, { 28005, 10, -4 }, { 44533, 10, -4 }, { 40297, 10, -4 }, { -22025, 10, -4 }, { -1865, 10, -4 }, { 20601, 10, -4 }, { -37055, 10, -4 }, { -43704, 10, -4 }, { -16315, 10, -4 }, { -2781, 10, -3 }, { 10736, 10, -4 }, { 1947, 10, -4 }, { 15234, 10, -4 }, { 2133, 10, -3 }, { 9923, 10, -4 } }, z { { 23151, 10, -4 }, { 724, 10, -4 }, { 23792, 10, -4 }, { -10963, 10, -4 }, { -9345, 10, -4 }, { 10603, 10, -4 }, { -23058, 10, -4 }, { 6967, 10, -4 }, { 6716, 10, -4 }, { -23, 10, -3 }, { -8898, 10, -4 }, { 9045, 10, -4 }, { -647, 10, -4 }, { 14435, 10, -4 }, { -2648, 10, -4 }, { 8478, 10, -4 }, { 386, 10, -4 }, { 747, 10, -4 }, { 458, 10, -4 }, { 1432, 10, -4 }, { -176, 10, -4 }, { -494, 10, -4 }, { -5155, 10, -4 }, { -9811, 10, -4 }, { -12312, 10, -4 }, { -2833, 10, -4 }, { 5813, 10, -4 }, { -8501, 10, -4 }, { 9622, 10, -4 }, { 2465, 10, -4 }, { -29761, 10, -4 }, { 17372, 10, -4 }, { 393, 10, -3 }, { -10287, 10, -4 }, { 12048, 10, -4 }, { 15971, 10, -4 }, { -932, 10, -4 }, { 708, 10, -4 }, { -415, 10, -4 }, { -988, 10, -4 }, { -20326, 10, -4 }, { -5325, 10, -4 }, { -16971, 10, -4 }, { 11772, 10, -4 }, { -13554, 10, -4 }, { 5335, 10, -4 }, { -38029, 10, -4 }, { -2324, 10, -3 }, { -342, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01204BDB00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 884208, 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 { 50751, 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 { "10670039 82 18269569260596387438", "1100329 8 18124317361795570818", "11513181 2 17630039347964348031", "12156800 1 17838941124303401765", "12422481 6 17701286666805110745", "12553582 1 18342165700597976048", "12633257 1 18198072580143610991", "12788726 201 18272930480089219128", "13122387 1 16613074461870705800", "13140716 1 18124308569960729186", "13402501 40 18335417989159286935", "14363568 33 18192999437466318513", "14765038 42 17986125216830557344", "14840074 17 18060707212013529242", "151778 21 17977959204332637417", "15274700 242 18261664888388691792", "18785283 64 18121798380545982139", "19311894 1 18270674407021510214", "19930381 70 18268427009516933411", "20764821 26 18051401070303234692", "22113638 7 18270398424753348790", "238 59 17835194121772266551", "3027735 51 18199743652854402016", "350125 39 18052257598509846031", "469060 322 18338533953367023121", "6287921 2 17394733221176039117", "7226269 152 18339063996151291458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59353, 10, -2 }, { 935, 10, -2 }, { 564, 10, -2 }, { 18, 10, -1 }, { 385, 10, -2 }, { 32, 10, -1 }, { -48, 10, -2 }, { -391, 10, -2 }, { 171, 10, -2 }, { -2, 10, -1 }, { 33, 10, -2 }, { -253, 10, -2 }, { 41, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1249061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 4, 21, 40, 69, 33, 29, 76, 75, 8, 38, 13, 61, 25, 36, 10, 24, 19, 64, 37, 41, 39, 3, 55, 81, 71, 34, 31, 28, 62, 57, 9, 35, 18, 44, 12, 48, 20, 54, 26, 59, 30, 47, 16, 14, 6, 23, 78, 79, 32, 11, 2, 67, 17, 7, 73, 51, 49, 65, 27, 1, 56, 80, 50, 70, 53, 15, 68, 58, 63, 74, 60, 72, 45, 52, 77, 46, 43, 66, 42, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.62", "11 -0.55", "12 0.29", "13 0.06", "14 0.57", "15 0.57", "16 0.3", "17 0.41", "18 0.09", "19 -0.15", "2 -0.33", "20 0.63", "21 -0.15", "22 0.16", "23 0.12", "24 0.34", "25 0.08", "26 0.57", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 -0.15", "31 0.28", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.43", "6 -0.57", "7 -0.36", "8 -0.57", "9 -0.42" } }, { 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 { 96, 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 { "10", "1 10 acceptor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 9 12 13 14 15 rings", "6 10 17 18 19 21 22 rings", "6 23 25 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }