PC-Compounds ::= { { id { id cid 59130222 }, 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 }, element { cl, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 24, 24, 25, 27, 28, 29, 29, 29 }, aid2 { 26, 16, 21, 25, 29, 9, 10, 15, 11, 14, 36, 13, 19, 45, 19, 28, 22, 28, 11, 30, 31, 12, 32, 33, 34, 35, 13, 17, 20, 16, 37, 38, 39, 40, 41, 42, 43, 24, 44, 19, 22, 23, 26, 46, 23, 25, 27, 47, 26, 48, 27, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 56086, 10, -4 }, { -36612, 10, -4 }, { -52087, 10, -4 }, { 17246, 10, -4 }, { -18548, 10, -4 }, { 12305, 10, -4 }, { 8411, 10, -4 }, { -13844, 10, -4 }, { 5419, 10, -4 }, { 26051, 10, -4 }, { -5604, 10, -4 }, { 33187, 10, -4 }, { 26262, 10, -4 }, { -29899, 10, -4 }, { 24587, 10, -4 }, { -3244, 10, -3 }, { 47056, 10, -4 }, { -10521, 10, -4 }, { 3481, 10, -4 }, { 33644, 10, -4 }, { -30475, 10, -4 }, { -18816, 10, -4 }, { -16628, 10, -4 }, { 54123, 10, -4 }, { -38517, 10, -4 }, { 47413, 10, -4 }, { -32633, 10, -4 }, { -497, 10, -4 }, { -58148, 10, -4 }, { 7972, 10, -4 }, { 148, 10, -3 }, { 20449, 10, -4 }, { 33214, 10, -4 }, { -3595, 10, -4 }, { -5613, 10, -4 }, { -19386, 10, -4 }, { -38769, 10, -4 }, { -2853, 10, -3 }, { 18291, 10, -4 }, { 33118, 10, -4 }, { 28325, 10, -4 }, { -40829, 10, -4 }, { -23901, 10, -4 }, { 52427, 10, -4 }, { 8253, 10, -4 }, { 28715, 10, -4 }, { -10498, 10, -4 }, { 64826, 10, -4 }, { -39081, 10, -4 }, { 352, 10, -3 }, { -68951, 10, -4 }, { -56174, 10, -4 }, { -54477, 10, -4 } }, y { { 25798, 10, -4 }, { -12845, 10, -4 }, { 9642, 10, -4 }, { -26763, 10, -4 }, { -36366, 10, -4 }, { 4745, 10, -4 }, { 28452, 10, -4 }, { 37406, 10, -4 }, { -32711, 10, -4 }, { -20163, 10, -4 }, { -35555, 10, -4 }, { -8167, 10, -4 }, { 3719, 10, -4 }, { -35545, 10, -4 }, { -36472, 10, -4 }, { -21357, 10, -4 }, { -9137, 10, -4 }, { 13605, 10, -4 }, { 15882, 10, -4 }, { 14046, 10, -4 }, { -612, 10, -4 }, { 25001, 10, -4 }, { 846, 10, -4 }, { 135, 10, -3 }, { 1067, 10, -3 }, { 12896, 10, -4 }, { 23308, 10, -4 }, { 38477, 10, -4 }, { 9848, 10, -4 }, { -41796, 10, -4 }, { -2553, 10, -3 }, { -16375, 10, -4 }, { -273, 10, -2 }, { -44986, 10, -4 }, { -27587, 10, -4 }, { -289, 10, -2 }, { -38874, 10, -4 }, { -425, 10, -2 }, { -40517, 10, -4 }, { -31767, 10, -4 }, { -4484, 10, -3 }, { -21769, 10, -4 }, { -17457, 10, -4 }, { -18174, 10, -4 }, { -349, 10, -3 }, { 23111, 10, -4 }, { -8075, 10, -4 }, { 319, 10, -4 }, { 32091, 10, -4 }, { 48517, 10, -4 }, { 8737, 10, -4 }, { 19384, 10, -4 }, { 1562, 10, -4 } }, z { { 141, 10, -2 }, { -571, 10, -4 }, { -639, 10, -4 }, { -1379, 10, -4 }, { -4266, 10, -4 }, { -3624, 10, -4 }, { -4326, 10, -4 }, { -3415, 10, -4 }, { -7785, 10, -4 }, { -11158, 10, -4 }, { 2547, 10, -4 }, { -5077, 10, -4 }, { -143, 10, -3 }, { 495, 10, -3 }, { 675, 10, -3 }, { 10196, 10, -4 }, { -2922, 10, -4 }, { -2576, 10, -4 }, { -3585, 10, -4 }, { 4609, 10, -4 }, { -759, 10, -4 }, { -2622, 10, -4 }, { -1629, 10, -4 }, { 2885, 10, -4 }, { -1124, 10, -4 }, { 6694, 10, -4 }, { -1916, 10, -4 }, { -4203, 10, -4 }, { 12275, 10, -4 }, { -13389, 10, -4 }, { -15095, 10, -4 }, { -19815, 10, -4 }, { -1545, 10, -3 }, { 7752, 10, -4 }, { 10054, 10, -4 }, { -11158, 10, -4 }, { -563, 10, -4 }, { 1331, 10, -3 }, { 14741, 10, -4 }, { 11754, 10, -4 }, { 743, 10, -4 }, { 17247, 10, -4 }, { 15851, 10, -4 }, { -5708, 10, -4 }, { -7905, 10, -4 }, { 8006, 10, -4 }, { -1731, 10, -4 }, { 4462, 10, -4 }, { -2072, 10, -4 }, { -4811, 10, -4 }, { 11004, 10, -4 }, { 17274, 10, -4 }, { 18408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0386416E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1118505, 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 { 55981, 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 { "10074138 170 17834921495129623800", "10616163 171 18409169896034248718", "10675989 125 17686600373992457509", "1100329 8 18337675329327582397", "11014199 57 17618786198821154654", "11112241 14 17202185490588710272", "11135609 187 18338781361501931445", "11513181 2 18202281364262561726", "12038231 1 18410014381146722407", "12553582 1 18336257968840238093", "13122387 1 17617100205092543455", "13140716 1 18267306615373347609", "13402501 40 18411984641395501190", "138480 1 16969420712929561878", "14617045 38 18338528438639239431", "14725015 67 17902228914924768579", "15320467 1 18193838145826790266", "17093844 170 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10, -2 }, { 259, 10, -2 }, { -16, 10, -2 }, { -361, 10, -2 }, { -37, 10, -1 }, { -118, 10, -2 }, { 7, 10, -2 }, { 27, 10, -2 }, { 2, 10, -2 }, { 144, 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 { 119668, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 6, 2, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.41", "11 0.27", "12 -0.14", "13 0.1", "14 0.27", "15 0.27", "16 0.28", "17 -0.15", "19 0.41", "2 -0.36", "20 -0.15", "21 0.08", "22 0.31", "23 -0.15", "24 -0.15", "25 0.08", "26 0.18", "27 -0.15", "28 0.47", "29 0.28", "3 -0.36", "36 0.36", "4 -0.81", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "6 -0.6", "7 -0.62", "8 -0.62", "9 0.27" } }, { 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 { 28, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "3 6 7 19 cation", "3 7 8 28 cation", "6 12 13 17 20 24 26 rings", "6 18 21 22 23 25 27 rings", "6 7 8 18 19 22 28 rings" } } }, count { heavy-atom 29, 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 3 } } }