PC-Compounds ::= { { id { id cid 51166987 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 26, 28, 28, 28 }, aid2 { 13, 17, 9, 19, 10, 28, 22, 14, 17, 22, 25, 41, 27, 11, 12, 15, 10, 16, 11, 29, 16, 30, 14, 20, 21, 18, 31, 32, 18, 27, 22, 33, 34, 23, 35, 24, 36, 24, 37, 38, 26, 39, 40, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 31, right 18, rtop 17, rbottom 27, 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 }, conformers { { x { { -39923, 10, -4 }, { 30558, 10, -4 }, { 23039, 10, -4 }, { 5532, 10, -3 }, { -24115, 10, -4 }, { 51425, 10, -4 }, { -57669, 10, -4 }, { -9385, 10, -4 }, { 17475, 10, -4 }, { 137, 10, -2 }, { 27, 10, -3 }, { -5611, 10, -4 }, { -32886, 10, -4 }, { -24694, 10, -4 }, { -23538, 10, -4 }, { 782, 10, -3 }, { -31696, 10, -4 }, { -33568, 10, -4 }, { 33879, 10, -4 }, { -34499, 10, -4 }, { -17886, 10, -4 }, { 48015, 10, -4 }, { -2765, 10, -3 }, { -19447, 10, -4 }, { 64355, 10, -4 }, { 65266, 10, -4 }, { -46901, 10, -4 }, { 18348, 10, -4 }, { -3246, 10, -4 }, { -12943, 10, -4 }, { -25784, 10, -4 }, { 10623, 10, -4 }, { 2709, 10, -3 }, { 33167, 10, -4 }, { -40888, 10, -4 }, { -1145, 10, -3 }, { -2876, 10, -3 }, { -14197, 10, -4 }, { 65806, 10, -4 }, { 72089, 10, -4 }, { 44586, 10, -4 }, { 57526, 10, -4 }, { 63956, 10, -4 }, { 7503, 10, -3 }, { 11684, 10, -4 }, { 13816, 10, -4 }, { 271, 10, -2 } }, y { { -8189, 10, -4 }, { 11757, 10, -4 }, { 27225, 10, -4 }, { 4935, 10, -4 }, { -4958, 10, -4 }, { -17726, 10, -4 }, { 2526, 10, -3 }, { 21373, 10, -4 }, { 14959, 10, -4 }, { 22719, 10, -4 }, { 25925, 10, -4 }, { 13614, 10, -4 }, { -22327, 10, -4 }, { -18589, 10, -4 }, { 24754, 10, -4 }, { 10406, 10, -4 }, { 1421, 10, -4 }, { 1542, 10, -3 }, { -2113, 10, -4 }, { -35758, 10, -4 }, { -28671, 10, -4 }, { -4291, 10, -4 }, { -45537, 10, -4 }, { -42062, 10, -4 }, { -22531, 10, -4 }, { -23257, 10, -4 }, { 21144, 10, -4 }, { 35096, 10, -4 }, { 31911, 10, -4 }, { 1009, 10, -3 }, { 35402, 10, -4 }, { 4443, 10, -4 }, { -7869, 10, -4 }, { -58, 10, -2 }, { -38545, 10, -4 }, { -26067, 10, -4 }, { -55993, 10, -4 }, { -49805, 10, -4 }, { -3245, 10, -3 }, { -1584, 10, -3 }, { -24594, 10, -4 }, { -29847, 10, -4 }, { -13386, 10, -4 }, { -27145, 10, -4 }, { 29366, 10, -4 }, { 44464, 10, -4 }, { 37813, 10, -4 } }, z { { 10966, 10, -4 }, { 9966, 10, -4 }, { -11874, 10, -4 }, { 1685, 10, -4 }, { -9157, 10, -4 }, { 5168, 10, -4 }, { -3015, 10, -4 }, { 396, 10, -3 }, { 7921, 10, -4 }, { -3039, 10, -4 }, { -5019, 10, -4 }, { 14919, 10, -4 }, { 4045, 10, -4 }, { -665, 10, -3 }, { 1866, 10, -4 }, { 16899, 10, -4 }, { -546, 10, -4 }, { -45, 10, -4 }, { 10156, 10, -4 }, { 781, 10, -3 }, { -13815, 10, -4 }, { 5195, 10, -4 }, { 554, 10, -4 }, { -10121, 10, -4 }, { 875, 10, -4 }, { -14228, 10, -4 }, { -1672, 10, -4 }, { -22805, 10, -4 }, { -13363, 10, -4 }, { 22131, 10, -4 }, { 1793, 10, -4 }, { 25539, 10, -4 }, { 3732, 10, -4 }, { 2045, 10, -3 }, { 16135, 10, -4 }, { -2217, 10, -3 }, { 3304, 10, -4 }, { -15648, 10, -4 }, { 5266, 10, -4 }, { 4793, 10, -4 }, { 8212, 10, -4 }, { -18302, 10, -4 }, { -18782, 10, -4 }, { -17278, 10, -4 }, { -29343, 10, -4 }, { -19387, 10, -4 }, { -28801, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030CBF0B00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812632, 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 { 45756, 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 { "10305334 12 16121069461629929378", "10391435 84 18271799100448126906", "107951 10 17895756184835449803", "10928967 22 17551239887864289182", "10940486 97 18334298656115268836", "11524674 6 17774147999031023623", "117089 54 17975707399718661530", "12553582 1 17474102580808480027", "12633257 1 15768935821458196536", "12643181 29 18339637837873042314", "13402501 40 18058729083485144486", "13726171 33 17769126722859774073", "14251757 5 18341046333236657898", "14866123 147 18413385458782183795", "15439362 3 17689714157064175281", "15537594 2 17760662760000580251", "16719943 64 18268424633867294851", "17492 89 18264770046094830226", "17909252 39 18123192578606709872", "18603816 31 17702642381621652238", "20775530 9 18122894589054010370", "23379529 103 18410858810609094642", "23559900 14 18271794740328802248", "2818148 4 18050011292196189691", "3383291 50 18342448232517105867", "3388396 114 14085420237620244262", "340366 18 18261111855161718341", "3737641 26 17905052808386759971", "4017518 198 18128248996048842895", "44062 13 18411981373057491818", "44880168 125 17201383963897971750", "463206 1 18410011009997951642", "513202 73 18261965158343093971", "5265222 85 18340204072938504624", "56633871 153 18126570248273918715", "7970288 3 17690560114543063067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1269, 10, -2 }, { 587, 10, -2 }, { 147, 10, -2 }, { 1957, 10, -2 }, { 432, 10, -2 }, { 3, 10, -1 }, { 722, 10, -2 }, { 49, 10, -2 }, { -392, 10, -2 }, { 213, 10, -2 }, { 75, 10, -2 }, { -43, 10, -2 }, { -4, 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 { 1160687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 110, 80, 106, 114, 50, 63, 89, 26, 71, 101, 51, 60, 119, 33, 7, 27, 64, 100, 30, 23, 92, 81, 91, 85, 75, 3, 18, 99, 65, 117, 120, 68, 95, 28, 74, 116, 82, 112, 67, 56, 97, 21, 58, 103, 86, 96, 70, 111, 109, 61, 35, 13, 48, 87, 59, 32, 29, 55, 83, 108, 107, 72, 62, 88, 98, 118, 102, 77, 49, 10, 105, 44, 1, 79, 15, 42, 6, 57, 113, 24, 40, 2, 54, 37, 93, 122, 36, 39, 94, 46, 41, 9, 76, 11, 20, 25, 34, 12, 47, 121, 45, 84, 19, 22, 78, 69, 73, 53, 14, 16, 4, 38, 52, 17, 115, 90, 104, 31, 66, 43, 8 } } } } }, 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 -0.08", "10 0.08", "11 -0.15", "12 -0.15", "13 0.04", "14 0.23", "15 -0.18", "16 -0.15", "17 0.33", "18 0.11", "19 0.34", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.3", "27 0.49", "28 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.37", "5 -0.57", "6 -0.73", "7 -0.56", "8 0.03", "9 0.08" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 5 13 14 17 rings", "6 13 14 20 21 23 24 rings", "6 8 9 10 11 12 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }