PC-Compound ::= { id { id cid 5280934 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 43, 11, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 13, 36, 14, 37, 38, 15, 39, 16, 40, 17, 41, 42, 18, 44, 19, 45, 20, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 35, right 12, rtop 13, rbottom 36, parity same, type planar }, planar { left 14, ltop 13, lbottom 39, right 15, rtop 16, rbottom 40, parity same, type planar }, planar { left 17, ltop 16, lbottom 44, right 18, rtop 19, rbottom 45, parity same, 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 }, conformers { { x { { 41813, 10, -4 }, { 45798, 10, -4 }, { 7602, 10, -4 }, { -6525, 10, -4 }, { 18161, 10, -4 }, { -16977, 10, -4 }, { 32191, 10, -4 }, { -30946, 10, -4 }, { 42931, 10, -4 }, { -37513, 10, -4 }, { 4372, 10, -3 }, { -4106, 10, -3 }, { -38919, 10, -4 }, { -37767, 10, -4 }, { -26093, 10, -4 }, { -12726, 10, -4 }, { -7328, 10, -4 }, { 57, 10, -3 }, { 5, 10, -1 }, { 1807, 10, -3 }, { 7628, 10, -4 }, { 10301, 10, -4 }, { -9361, 10, -4 }, { -6404, 10, -4 }, { 15812, 10, -4 }, { 17752, 10, -4 }, { -13856, 10, -4 }, { -17465, 10, -4 }, { 34498, 10, -4 }, { 32423, 10, -4 }, { -37629, 10, -4 }, { -306, 10, -2 }, { 40941, 10, -4 }, { 52789, 10, -4 }, { -39699, 10, -4 }, { -46128, 10, -4 }, { -30308, 10, -4 }, { -47651, 10, -4 }, { -46986, 10, -4 }, { -26221, 10, -4 }, { -5919, 10, -4 }, { -13259, 10, -4 }, { 42427, 10, -4 }, { -10027, 10, -4 }, { 4134, 10, -4 }, { -264, 10, -3 }, { 6372, 10, -4 }, { 17112, 10, -4 }, { 21197, 10, -4 }, { 26045, 10, -4 } }, y { { -979, 10, -3 }, { 2316, 10, -4 }, { 27874, 10, -4 }, { 22005, 10, -4 }, { 17643, 10, -4 }, { 32044, 10, -4 }, { 23801, 10, -4 }, { 25857, 10, -4 }, { 13937, 10, -4 }, { 2008, 10, -3 }, { 1808, 10, -4 }, { 7309, 10, -4 }, { -3667, 10, -4 }, { -17053, 10, -4 }, { -22665, 10, -4 }, { -16257, 10, -4 }, { -19587, 10, -4 }, { -30132, 10, -4 }, { -39923, 10, -4 }, { -356, 10, -2 }, { 36297, 10, -4 }, { 31935, 10, -4 }, { 18337, 10, -4 }, { 13377, 10, -4 }, { 13932, 10, -4 }, { 9052, 10, -4 }, { 36064, 10, -4 }, { 40517, 10, -4 }, { 27376, 10, -4 }, { 32537, 10, -4 }, { 33764, 10, -4 }, { 18538, 10, -4 }, { 10742, 10, -4 }, { 18717, 10, -4 }, { 2723, 10, -3 }, { 488, 10, -3 }, { -179, 10, -3 }, { -4072, 10, -4 }, { -22385, 10, -4 }, { -32438, 10, -4 }, { -19363, 10, -4 }, { -539, 10, -3 }, { -17592, 10, -4 }, { -13038, 10, -4 }, { -31702, 10, -4 }, { -41449, 10, -4 }, { -49697, 10, -4 }, { -25924, 10, -4 }, { -42974, 10, -4 }, { -34797, 10, -4 } }, z { { -6113, 10, -4 }, { 12706, 10, -4 }, { 367, 10, -4 }, { 1142, 10, -4 }, { -3899, 10, -4 }, { 615, 10, -3 }, { -3787, 10, -4 }, { 7615, 10, -4 }, { -8275, 10, -4 }, { -4639, 10, -4 }, { 653, 10, -4 }, { -6733, 10, -4 }, { 329, 10, -3 }, { -3402, 10, -4 }, { -6898, 10, -4 }, { -4552, 10, -4 }, { 9051, 10, -4 }, { 11573, 10, -4 }, { 1107, 10, -4 }, { -5356, 10, -4 }, { -666, 10, -3 }, { 10196, 10, -4 }, { -8789, 10, -4 }, { 7905, 10, -4 }, { -13947, 10, -4 }, { 2899, 10, -4 }, { 15865, 10, -4 }, { -8, 10, -2 }, { 6324, 10, -4 }, { -10411, 10, -4 }, { 11289, 10, -4 }, { 15753, 10, -4 }, { -18573, 10, -4 }, { -8287, 10, -4 }, { -1255, 10, -3 }, { -16047, 10, -4 }, { 9742, 10, -4 }, { 9923, 10, -4 }, { -5585, 10, -4 }, { -11652, 10, -4 }, { -12555, 10, -4 }, { -5638, 10, -4 }, { -203, 10, -4 }, { 17293, 10, -4 }, { 21718, 10, -4 }, { -6585, 10, -4 }, { 5886, 10, -4 }, { -10384, 10, -4 }, { -12819, 10, -4 }, { 2106, 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 "005094A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 102711, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20355, 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 { "10693767 8 17482251014438567359", "12038231 1 18266462001305944430", "12788726 201 18340777051825042064", "14117953 113 16609410889143086117", "14251740 79 18341624736382072696", "14251751 93 18409444795621595145", "14251757 17 18059025977162098966", "14251757 5 18120105136802325084", "14916288 52 17329714735033680357", "15006816 218 18338237063620467077", "15322534 239 18410020909628868326", "16120349 306 18337099077945037024", "16719943 64 18336827593320485018", "17093844 170 18411979148907614250", "17859628 97 18409450302154965905", "20775438 99 16257538104570400991", "23559900 14 18271239546970486808", "3027735 51 18413111670968322651", "3084891 72 18339360880531546139", "338550 245 18335427811965491524", "5282940 2 18264769861706440569", "5309563 4 16462492603747227850", "6287921 2 17623284970746165187", "9543594 6 18124313809868569158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 908, 10, -2 }, { 565, 10, -2 }, { 99, 10, -2 }, { 534, 10, -2 }, { 285, 10, -2 }, { -14, 10, -2 }, { -327, 10, -2 }, { 11, 10, -1 }, { -39, 10, -2 }, { -46, 10, -2 }, { 12, 10, -2 }, { 18, 10, -2 }, { -61, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 749198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 247, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 51, 55, 19, 56, 35, 72, 15, 67, 20, 11, 78, 69, 46, 83, 27, 8, 21, 34, 10, 71, 32, 77, 33, 64, 28, 7, 42, 14, 17, 47, 76, 6, 29, 48, 59, 66, 62, 60, 73, 30, 63, 16, 75, 61, 54, 68, 24, 3, 36, 13, 58, 25, 70, 86, 23, 38, 37, 52, 87, 84, 74, 50, 82, 9, 44, 22, 65, 57, 49, 26, 85, 18, 12, 39, 5, 79, 43, 81, 31, 40, 2, 45, 41, 53, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.65", "10 -0.29", "11 0.66", "12 -0.29", "13 0.28", "14 -0.29", "15 -0.29", "16 0.28", "17 -0.29", "18 -0.29", "19 0.14", "2 -0.57", "35 0.15", "36 0.15", "39 0.15", "40 0.15", "43 0.5", "44 0.15", "45 0.15", "8 0.14", "9 0.06" } }, { 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 { 13, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 11 anion" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }