PC-Compounds ::= { { id { id cid 3597028 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 17, 19, 22, 33, 37, 32, 38, 39, 13, 22, 41, 9, 14, 19, 44, 11, 17, 47, 28, 39, 62, 63, 14, 17, 40, 15, 16, 18, 19, 20, 21, 42, 23, 43, 23, 45, 24, 46, 25, 26, 30, 48, 31, 49, 28, 29, 34, 50, 32, 51, 35, 52, 35, 53, 33, 36, 36, 54, 56, 55, 39, 57, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 14, bottom 17, below 40, parity any, type tetrahedral }, planar { left 11, ltop -1, lbottom 10, right 28, rtop 27, rbottom 50, parity any, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -7479, 10, -4 }, { -47857, 10, -4 }, { -27439, 10, -4 }, { 77169, 10, -4 }, { 59647, 10, -4 }, { 99797, 10, -4 }, { -31578, 10, -4 }, { -265, 10, -2 }, { -32633, 10, -4 }, { 516, 10, -4 }, { 13415, 10, -4 }, { 105663, 10, -4 }, { -23114, 10, -4 }, { -30118, 10, -4 }, { -4063, 10, -3 }, { -46811, 10, -4 }, { -941, 10, -3 }, { -44467, 10, -4 }, { -42602, 10, -4 }, { -56855, 10, -4 }, { -54498, 10, -4 }, { -3325, 10, -3 }, { -60678, 10, -4 }, { -42532, 10, -4 }, { -40786, 10, -4 }, { -52895, 10, -4 }, { 36426, 10, -4 }, { 21908, 10, -4 }, { 41185, 10, -4 }, { -49595, 10, -4 }, { -61704, 10, -4 }, { 54931, 10, -4 }, { 63727, 10, -4 }, { 45035, 10, -4 }, { -60054, 10, -4 }, { 58778, 10, -4 }, { 85184, 10, -4 }, { 62657, 10, -4 }, { 97447, 10, -4 }, { -22106, 10, -4 }, { -35745, 10, -4 }, { -40073, 10, -4 }, { -61785, 10, -4 }, { -29295, 10, -4 }, { -57522, 10, -4 }, { -6848, 10, -3 }, { -1438, 10, -4 }, { -32668, 10, -4 }, { -54723, 10, -4 }, { 18651, 10, -4 }, { 34495, 10, -4 }, { -48309, 10, -4 }, { -69896, 10, -4 }, { 41299, 10, -4 }, { 65505, 10, -4 }, { -66923, 10, -4 }, { 88342, 10, -4 }, { 79654, 10, -4 }, { 53619, 10, -4 }, { 66501, 10, -4 }, { 7031, 10, -3 }, { 103474, 10, -4 }, { 114279, 10, -4 } }, y { { 8058, 10, -4 }, { -44313, 10, -4 }, { 22081, 10, -4 }, { -6459, 10, -4 }, { 6191, 10, -4 }, { 5567, 10, -4 }, { 10311, 10, -4 }, { -1646, 10, -3 }, { -27162, 10, -4 }, { -423, 10, -3 }, { -2706, 10, -4 }, { 11604, 10, -4 }, { -739, 10, -4 }, { -12714, 10, -4 }, { -19537, 10, -4 }, { -30523, 10, -4 }, { 1528, 10, -4 }, { -15434, 10, -4 }, { -34664, 10, -4 }, { -3749, 10, -3 }, { -22381, 10, -4 }, { 21348, 10, -4 }, { -3338, 10, -3 }, { 31751, 10, -4 }, { 44841, 10, -4 }, { 28315, 10, -4 }, { -7923, 10, -4 }, { -846, 10, -3 }, { -1065, 10, -4 }, { 54714, 10, -4 }, { 3819, 10, -3 }, { -545, 10, -4 }, { -6891, 10, -4 }, { -14276, 10, -4 }, { 51389, 10, -4 }, { -13756, 10, -4 }, { -527, 10, -4 }, { 20022, 10, -4 }, { 5729, 10, -4 }, { -1624, 10, -4 }, { 1039, 10, -3 }, { -6883, 10, -4 }, { -46081, 10, -4 }, { -29522, 10, -4 }, { -19189, 10, -4 }, { -38745, 10, -4 }, { -9593, 10, -4 }, { 47597, 10, -4 }, { 18115, 10, -4 }, { -14063, 10, -4 }, { 3937, 10, -4 }, { 64993, 10, -4 }, { 35593, 10, -4 }, { -19665, 10, -4 }, { -18814, 10, -4 }, { 59075, 10, -4 }, { -8286, 10, -4 }, { 7305, 10, -4 }, { 25592, 10, -4 }, { 23916, 10, -4 }, { 21379, 10, -4 }, { 11585, 10, -4 }, { 16196, 10, -4 } }, z { { 13863, 10, -4 }, { 2082, 10, -3 }, { -18196, 10, -4 }, { 1026, 10, -4 }, { 18497, 10, -4 }, { 9093, 10, -4 }, { 1107, 10, -4 }, { 15641, 10, -4 }, { 212, 10, -2 }, { -41, 10, -2 }, { -319, 10, -4 }, { -12324, 10, -4 }, { -2205, 10, -4 }, { 377, 10, -3 }, { -4045, 10, -4 }, { 1867, 10, -4 }, { 3627, 10, -4 }, { -16837, 10, -4 }, { 15346, 10, -4 }, { -492, 10, -3 }, { -23624, 10, -4 }, { -7353, 10, -4 }, { -17684, 10, -4 }, { -2701, 10, -4 }, { -695, 10, -3 }, { 5857, 10, -4 }, { -5737, 10, -4 }, { -8197, 10, -4 }, { 532, 10, -3 }, { -2538, 10, -4 }, { 10267, 10, -4 }, { 7638, 10, -4 }, { -1134, 10, -4 }, { -1454, 10, -3 }, { 6069, 10, -4 }, { -12222, 10, -4 }, { -9171, 10, -4 }, { 16743, 10, -4 }, { -2955, 10, -4 }, { -13051, 10, -4 }, { 10367, 10, -4 }, { -21841, 10, -4 }, { -458, 10, -4 }, { 30491, 10, -4 }, { -33558, 10, -4 }, { -23004, 10, -4 }, { -12499, 10, -4 }, { -13624, 10, -4 }, { 9095, 10, -4 }, { -17163, 10, -4 }, { 12272, 10, -4 }, { -5802, 10, -4 }, { 1691, 10, -3 }, { -23201, 10, -4 }, { -19095, 10, -4 }, { 9491, 10, -4 }, { -1623, 10, -3 }, { -14512, 10, -4 }, { 14077, 10, -4 }, { 26209, 10, -4 }, { 904, 10, -3 }, { -22236, 10, -4 }, { -9564, 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 "0036E2E400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1333292, 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 { 81247, 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 { "10190206 1 18260542338097740971", "11315181 36 17822009847895039542", "11445158 3 16486125279299451609", "12082328 90 18410571782688167486", "12522641 68 18127405658309556029", "12857493 111 18268420403863091697", "13560911 23 18333726936329044256", "14068700 686 18413386557544894326", "15183329 4 15141227871799185138", "15320295 198 18201997695296098976", "15361156 5 18340770442022847749", "16114785 44 18337116658121891931", "16989713 51 17774431797559077695", "17686467 74 18115305713234591532", "24771293 8 17967538983061403428", "255183 313 18117000992761416597", "3418910 222 18115876384985998988", "395649 100 18335699455403625502", "4073 2 18337958892086063062", "4403749 210 18202281394885819430", "44280117 145 18412826919242912470", "44880568 143 18410302402523939516", "5219985 13 17975135336672247749", "54728670 133 18336557049837201563", "5969126 39 18341606062428616471", "6691757 9 16805044025751677722", "6698420 124 17983306923858155129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7375, 10, -1 }, { 2844, 10, -2 }, { 649, 10, -2 }, { 179, 10, -2 }, { 873, 10, -1 }, { 58, 10, -1 }, { 18, 10, -2 }, { 748, 10, -2 }, { -266, 10, -2 }, { -2448, 10, -2 }, { 7, 10, -1 }, { -113, 10, -2 }, { -127, 10, -2 }, { 99, 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 { 1602863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 399, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 21, 23, 31, 26, 33, 6, 24, 42, 18, 13, 22, 37, 34, 39, 5, 17, 25, 43, 19, 9, 8, 36, 10, 41, 38, 27, 29, 40, 14, 32, 20, 28, 30, 7, 35, 16, 11, 2, 12, 15, 1, 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 { "57", "1 -0.57", "10 -0.37", "11 -0.51", "12 -0.8", "13 0.42", "14 0.3", "15 0.09", "16 0.09", "17 0.57", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.09", "28 0.3", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.34", "38 0.28", "39 0.57", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.06", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "62 0.37", "63 0.37", "7 -0.73", "8 -0.51", "9 -0.37" } }, { 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 { 12, 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 { "16", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 15 16 18 20 21 23 rings", "6 24 25 26 30 31 35 rings", "6 27 29 32 33 34 36 rings", "6 8 9 14 15 16 19 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 16 } } }