PC-Compound ::= { id { id cid 4092512 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 9, 10, 11, 20, 15, 19, 7, 19, 36, 11, 12, 13, 33, 8, 9, 10, 14, 15, 16, 34, 35, 37, 38, 39, 40, 41, 42, 21, 43, 17, 22, 44, 27, 28, 19, 23, 24, 25, 26, 22, 45, 46, 25, 47, 26, 48, 49, 50, 30, 51, 31, 52, 30, 31, 32, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 54, 55, 56, 57 }, conformers { { x { { -35087, 10, -4 }, { 60445, 10, -4 }, { -14773, 10, -4 }, { 8207, 10, -4 }, { 253, 10, -4 }, { 82154, 10, -4 }, { -12902, 10, -4 }, { -18361, 10, -4 }, { -23445, 10, -4 }, { -32021, 10, -4 }, { 66967, 10, -4 }, { 89241, 10, -4 }, { 8693, 10, -3 }, { -13276, 10, -4 }, { -24057, 10, -4 }, { -41104, 10, -4 }, { -35677, 10, -4 }, { 23241, 10, -4 }, { 9803, 10, -4 }, { 48154, 10, -4 }, { -2217, 10, -3 }, { -35831, 10, -4 }, { 31283, 10, -4 }, { 27213, 10, -4 }, { 43888, 10, -4 }, { 39816, 10, -4 }, { -42669, 10, -4 }, { -38565, 10, -4 }, { -5673, 10, -3 }, { -53411, 10, -4 }, { -49307, 10, -4 }, { -6821, 10, -3 }, { 84809, 10, -4 }, { 64287, 10, -4 }, { 63935, 10, -4 }, { 2273, 10, -4 }, { 8692, 10, -3 }, { 8621, 10, -3 }, { 100104, 10, -4 }, { 8242, 10, -3 }, { 84348, 10, -4 }, { 97803, 10, -4 }, { -2712, 10, -4 }, { -51684, 10, -4 }, { -18353, 10, -4 }, { -42487, 10, -4 }, { 28104, 10, -4 }, { 21122, 10, -4 }, { 50336, 10, -4 }, { 42659, 10, -4 }, { -40136, 10, -4 }, { -32927, 10, -4 }, { -59081, 10, -4 }, { -51794, 10, -4 }, { -72896, 10, -4 }, { -64789, 10, -4 }, { -7597, 10, -3 } }, y { { 1016, 10, -3 }, { -9839, 10, -4 }, { -1726, 10, -3 }, { 24001, 10, -4 }, { 7957, 10, -4 }, { -10846, 10, -4 }, { 11692, 10, -4 }, { 24782, 10, -4 }, { 3216, 10, -4 }, { 23298, 10, -4 }, { -11223, 10, -4 }, { -11371, 10, -4 }, { -22297, 10, -4 }, { 37703, 10, -4 }, { -10919, 10, -4 }, { 33867, 10, -4 }, { -19342, 10, -4 }, { 7818, 10, -4 }, { 14186, 10, -4 }, { -3993, 10, -4 }, { 48536, 10, -4 }, { 46626, 10, -4 }, { 9234, 10, -4 }, { 707, 10, -4 }, { 3258, 10, -4 }, { -5269, 10, -4 }, { -15085, 10, -4 }, { -30748, 10, -4 }, { -34578, 10, -4 }, { -2286, 10, -3 }, { -38521, 10, -4 }, { -4289, 10, -3 }, { -1448, 10, -4 }, { -2988, 10, -4 }, { -20728, 10, -4 }, { -1447, 10, -4 }, { -20641, 10, -4 }, { -2955, 10, -4 }, { -10831, 10, -4 }, { -21681, 10, -4 }, { -32035, 10, -4 }, { -21941, 10, -4 }, { 39762, 10, -4 }, { 32306, 10, -4 }, { 58595, 10, -4 }, { 55222, 10, -4 }, { 14787, 10, -4 }, { -287, 10, -4 }, { 4271, 10, -4 }, { -11002, 10, -4 }, { -6122, 10, -4 }, { -33897, 10, -4 }, { -19717, 10, -4 }, { -47631, 10, -4 }, { -48185, 10, -4 }, { -50257, 10, -4 }, { -36685, 10, -4 } }, z { { -6874, 10, -4 }, { 6144, 10, -4 }, { -13196, 10, -4 }, { 13388, 10, -4 }, { -1917, 10, -4 }, { -4558, 10, -4 }, { -3442, 10, -4 }, { -2775, 10, -4 }, { -5946, 10, -4 }, { -4947, 10, -4 }, { -647, 10, -3 }, { -18075, 10, -4 }, { 4397, 10, -4 }, { -574, 10, -4 }, { -7613, 10, -4 }, { -5098, 10, -4 }, { -2909, 10, -4 }, { 6187, 10, -4 }, { 6215, 10, -4 }, { 6154, 10, -4 }, { -67, 10, -3 }, { -2896, 10, -4 }, { 17297, 10, -4 }, { -4939, 10, -4 }, { 1728, 10, -3 }, { -4954, 10, -4 }, { 8047, 10, -4 }, { -9883, 10, -4 }, { 5578, 10, -4 }, { 12379, 10, -4 }, { -5552, 10, -4 }, { 1022, 10, -3 }, { 448, 10, -4 }, { -13224, 10, -4 }, { -11026, 10, -4 }, { -5212, 10, -4 }, { -23429, 10, -4 }, { -24393, 10, -4 }, { -16796, 10, -4 }, { 14355, 10, -4 }, { 99, 10, -4 }, { 5672, 10, -4 }, { 65, 10, -3 }, { -6837, 10, -4 }, { 887, 10, -4 }, { -2944, 10, -4 }, { 26069, 10, -4 }, { -13865, 10, -4 }, { 25968, 10, -4 }, { -13729, 10, -4 }, { 13606, 10, -4 }, { -18602, 10, -4 }, { 21103, 10, -4 }, { -10933, 10, -4 }, { 1855, 10, -4 }, { 17556, 10, -4 }, { 14829, 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 "003E726000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1007565, 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 { 5085, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18410852188134170520", "10411042 1 18337674247586706415", "10940486 97 18335141951833161444", "11377469 6 17895467120140019022", "11621639 307 8284552333326869355", "117089 54 18335989782245162339", "11756154 67 18410577297325922189", "11796584 16 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18338518538977473275", "999808 66 17917996066686656798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 2107, 10, -2 }, { 622, 10, -2 }, { 13, 10, -1 }, { 5055, 10, -2 }, { 371, 10, -2 }, { 2, 10, -1 }, { -2572, 10, -2 }, { -16, 10, -1 }, { -1612, 10, -2 }, { -1, 10, -1 }, { 108, 10, -2 }, { -38, 10, -2 }, { 239, 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 { 1382351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3431, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 6, 16, 19, 15, 9, 3, 14, 8, 18, 13, 5, 4, 17, 12, 2, 20, 10, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.28", "10 0.14", "11 0.28", "14 -0.15", "15 0.57", "16 -0.15", "17 0.09", "18 0.09", "19 0.54", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "36 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.49", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "7 0.06", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 12 13 hydrophobe", "5 1 7 8 9 10 rings", "6 17 27 28 29 30 31 rings", "6 18 20 23 24 25 26 rings", "6 8 10 14 16 21 22 rings" } } }, count { heavy-atom 32, 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 } }