PC-Compounds ::= { { id { id cid 24210117 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, s, s, 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, 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, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 40, 42, 42, 42, 43, 43, 44 }, aid2 { 26, 32, 6, 7, 12, 33, 41, 43, 31, 40, 34, 24, 25, 26, 10, 24, 26, 34, 35, 64, 41, 71, 41, 44, 15, 16, 17, 18, 19, 20, 45, 46, 47, 48, 49, 50, 51, 52, 53, 22, 54, 23, 55, 22, 23, 24, 56, 57, 27, 28, 29, 58, 30, 59, 31, 60, 31, 61, 34, 62, 63, 36, 37, 38, 39, 38, 65, 39, 66, 67, 68, 42, 69, 70, 72, 73, 74, 44, 75, 76 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 28539, 10, -4 }, { -51157, 10, -4 }, { -55517, 10, -4 }, { 7507, 10, -4 }, { -4085, 10, -4 }, { -52475, 10, -4 }, { -6173, 10, -3 }, { 30781, 10, -4 }, { 40407, 10, -4 }, { 38701, 10, -4 }, { -169, 10, -4 }, { -47968, 10, -4 }, { -71445, 10, -4 }, { 34774, 10, -4 }, { 34995, 10, -4 }, { 20194, 10, -4 }, { 41079, 10, -4 }, { 42572, 10, -4 }, { 41826, 10, -4 }, { 28363, 10, -4 }, { 35395, 10, -4 }, { 42026, 10, -4 }, { 28564, 10, -4 }, { 35598, 10, -4 }, { 24927, 10, -4 }, { 3292, 10, -3 }, { 30619, 10, -4 }, { 13381, 10, -4 }, { 24766, 10, -4 }, { 7527, 10, -4 }, { 13221, 10, -4 }, { 16986, 10, -4 }, { -36199, 10, -4 }, { 2986, 10, -4 }, { -12298, 10, -4 }, { -25738, 10, -4 }, { -34709, 10, -4 }, { -13788, 10, -4 }, { -22759, 10, -4 }, { 495, 10, -4 }, { -58799, 10, -4 }, { 1245, 10, -4 }, { -72358, 10, -4 }, { -79204, 10, -4 }, { 15315, 10, -4 }, { 14151, 10, -4 }, { 19776, 10, -4 }, { 41364, 10, -4 }, { 51365, 10, -4 }, { 35471, 10, -4 }, { 42097, 10, -4 }, { 38425, 10, -4 }, { 53192, 10, -4 }, { 47162, 10, -4 }, { 22963, 10, -4 }, { 47524, 10, -4 }, { 23323, 10, -4 }, { 39735, 10, -4 }, { 8659, 10, -4 }, { 29271, 10, -4 }, { -1625, 10, -4 }, { 19786, 10, -4 }, { 17208, 10, -4 }, { 6929, 10, -4 }, { -26654, 10, -4 }, { -42702, 10, -4 }, { -5698, 10, -4 }, { -22358, 10, -4 }, { 4933, 10, -4 }, { -9972, 10, -4 }, { -38547, 10, -4 }, { -4134, 10, -4 }, { 11665, 10, -4 }, { -3055, 10, -4 }, { -76318, 10, -4 }, { -89954, 10, -4 } }, y { { 42558, 10, -4 }, { 4805, 10, -4 }, { -34155, 10, -4 }, { -341, 10, -3 }, { 51312, 10, -4 }, { -127, 10, -3 }, { 13525, 10, -4 }, { 16071, 10, -4 }, { 1669, 10, -3 }, { 29656, 10, -4 }, { 35451, 10, -4 }, { -7577, 10, -4 }, { -13866, 10, -4 }, { -48943, 10, -4 }, { -33583, 10, -4 }, { -53967, 10, -4 }, { -53667, 10, -4 }, { -55805, 10, -4 }, { -27144, 10, -4 }, { -26088, 10, -4 }, { -5715, 10, -4 }, { -1321, 10, -3 }, { -12154, 10, -4 }, { 8696, 10, -4 }, { 11163, 10, -4 }, { 29076, 10, -4 }, { 1406, 10, -3 }, { 3368, 10, -4 }, { 9163, 10, -4 }, { -1529, 10, -4 }, { 1368, 10, -4 }, { 51355, 10, -4 }, { 13797, 10, -4 }, { 46185, 10, -4 }, { 28162, 10, -4 }, { 10401, 10, -4 }, { 24376, 10, -4 }, { 17583, 10, -4 }, { 31559, 10, -4 }, { -15798, 10, -4 }, { -17437, 10, -4 }, { -2293, 10, -3 }, { -37025, 10, -4 }, { -25109, 10, -4 }, { -50523, 10, -4 }, { -50462, 10, -4 }, { -64922, 10, -4 }, { -64611, 10, -4 }, { -50005, 10, -4 }, { -50158, 10, -4 }, { -66724, 10, -4 }, { -53296, 10, -4 }, { -53083, 10, -4 }, { -32474, 10, -4 }, { -30848, 10, -4 }, { -8397, 10, -4 }, { -6456, 10, -4 }, { 1993, 10, -3 }, { 117, 10, -3 }, { 1141, 10, -3 }, { -729, 10, -3 }, { 50396, 10, -4 }, { 62016, 10, -4 }, { 32327, 10, -4 }, { 2153, 10, -4 }, { 27141, 10, -4 }, { 14815, 10, -4 }, { 39596, 10, -4 }, { -22431, 10, -4 }, { -13821, 10, -4 }, { -11688, 10, -4 }, { -32447, 10, -4 }, { -24856, 10, -4 }, { -1673, 10, -3 }, { -4695, 10, -3 }, { -24062, 10, -4 } }, z { { -5901, 10, -4 }, { 12385, 10, -4 }, { -3221, 10, -4 }, { -45902, 10, -4 }, { -6159, 10, -4 }, { 25569, 10, -4 }, { 7413, 10, -4 }, { 53, 10, -3 }, { 20171, 10, -4 }, { 15745, 10, -4 }, { 10723, 10, -4 }, { 893, 10, -4 }, { -1517, 10, -4 }, { 13399, 10, -4 }, { 12741, 10, -4 }, { 12632, 10, -4 }, { 2668, 10, -3 }, { 1955, 10, -4 }, { 2424, 10, -4 }, { 22458, 10, -4 }, { 11542, 10, -4 }, { 1825, 10, -4 }, { 21859, 10, -4 }, { 10918, 10, -4 }, { -11157, 10, -4 }, { 396, 10, -3 }, { -23558, 10, -4 }, { -10432, 10, -4 }, { -35233, 10, -4 }, { -22107, 10, -4 }, { -34508, 10, -4 }, { 5008, 10, -4 }, { 11898, 10, -4 }, { 2479, 10, -4 }, { 11119, 10, -4 }, { 20478, 10, -4 }, { 293, 10, -3 }, { 20089, 10, -4 }, { 2541, 10, -4 }, { -44947, 10, -4 }, { -1161, 10, -4 }, { -58279, 10, -4 }, { -472, 10, -3 }, { -3562, 10, -4 }, { 3436, 10, -4 }, { 21071, 10, -4 }, { 12729, 10, -4 }, { 27249, 10, -4 }, { 27686, 10, -4 }, { 35413, 10, -4 }, { 2895, 10, -4 }, { -7879, 10, -4 }, { 2053, 10, -4 }, { -5364, 10, -4 }, { 3059, 10, -3 }, { -6228, 10, -4 }, { 29496, 10, -4 }, { -24358, 10, -4 }, { -889, 10, -4 }, { -44862, 10, -4 }, { -2112, 10, -3 }, { 15545, 10, -4 }, { 2522, 10, -4 }, { 17311, 10, -4 }, { 27488, 10, -4 }, { -389, 10, -3 }, { 26802, 10, -4 }, { -4673, 10, -4 }, { -37416, 10, -4 }, { -42385, 10, -4 }, { 738, 10, -4 }, { -57938, 10, -4 }, { -61043, 10, -4 }, { -66214, 10, -4 }, { -6328, 10, -4 }, { -4133, 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 "01716AC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1250974, 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 { 78626, 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 { "10928967 22 18195270869775779449", "11763715 3 18263376801658942505", "131258 38 18262790775204910098", "14674994 50 17030218277112135692", "15219648 60 18200048346567065542", "15274700 21 17042611912452649302", "15467298 65 18197492038590071787", "19319366 153 18125147492552386689", "25222932 49 18341051920841397097", "5081480 168 15358850815028012677", "6677587 24 16590571225673782789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86368, 10, -2 }, { 1446, 10, -2 }, { 874, 10, -2 }, { 433, 10, -2 }, { 3566, 10, -2 }, { 373, 10, -2 }, { -897, 10, -2 }, { 16, 10, 0 }, { 53, 10, -1 }, { -807, 10, -2 }, { 414, 10, -2 }, { -271, 10, -2 }, { 272, 10, -2 }, { -455, 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 { 182355, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4876, 10, -1 } } } } }, 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 { 1, 35, 24, 58, 29, 36, 2, 34, 26, 44, 48, 50, 28, 32, 11, 25, 47, 22, 10, 13, 45, 37, 27, 20, 46, 57, 14, 39, 51, 56, 18, 49, 43, 38, 6, 30, 40, 16, 53, 19, 41, 55, 4, 12, 52, 42, 5, 15, 8, 9, 7, 31, 17, 23, 54, 33, 3, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.29", "10 -0.34", "11 -0.55", "12 -0.7", "13 -0.57", "14 0.14", "15 -0.14", "19 -0.15", "2 1.45", "20 -0.15", "21 0.05", "22 -0.15", "23 -0.15", "24 0.13", "25 -0.02", "26 0.24", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "30 -0.15", "31 0.08", "32 0.29", "33 -0.01", "34 0.57", "35 0.12", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.36", "40 0.28", "41 0.52", "43 -0.11", "44 0.08", "5 -0.57", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.65", "71 0.42", "75 0.15", "76 0.15", "8 0.33", "9 -0.34" } }, { 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 { 13, 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 { "15", "1 11 donor", "1 12 donor", "1 13 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 12 13 41 cation", "3 8 10 26 cation", "3 8 9 24 cation", "4 14 16 17 18 hydrophobe", "5 3 13 41 43 44 rings", "5 8 9 10 24 26 rings", "6 15 19 20 21 22 23 rings", "6 25 27 28 29 30 31 rings", "6 33 35 36 37 38 39 rings" } } }, count { heavy-atom 44, 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 4 } } }