PC-Compounds ::= { { id { id cid 9568654 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 19, 20, 20, 20 }, aid2 { 16, 18, 10, 11, 19, 12, 13, 20, 18, 19, 21, 7, 8, 22, 23, 9, 24, 25, 14, 26, 27, 15, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 38, 39, 16, 17, 18, 21, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 18, right 19, rtop 2, rbottom 40, 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 }, conformers { { x { { 15302, 10, -4 }, { -27899, 10, -4 }, { -55809, 10, -4 }, { -7182, 10, -4 }, { 4188, 10, -4 }, { 56127, 10, -4 }, { 46335, 10, -4 }, { 49639, 10, -4 }, { 38693, 10, -4 }, { -36253, 10, -4 }, { -34861, 10, -4 }, { -4844, 10, -3 }, { -47075, 10, -4 }, { 4278, 10, -3 }, { 27848, 10, -4 }, { 29844, 10, -4 }, { 14049, 10, -4 }, { 6182, 10, -4 }, { -14423, 10, -4 }, { -67643, 10, -4 }, { 8597, 10, -4 }, { 62256, 10, -4 }, { 63045, 10, -4 }, { 39365, 10, -4 }, { 52173, 10, -4 }, { 57589, 10, -4 }, { 42623, 10, -4 }, { 34491, 10, -4 }, { 45626, 10, -4 }, { -30756, 10, -4 }, { -39424, 10, -4 }, { -37909, 10, -4 }, { -28296, 10, -4 }, { -54944, 10, -4 }, { -45201, 10, -4 }, { -4378, 10, -3 }, { -52566, 10, -4 }, { 49427, 10, -4 }, { 41058, 10, -4 }, { -9685, 10, -4 }, { -73353, 10, -4 }, { -65072, 10, -4 }, { -74347, 10, -4 } }, y { { -17391, 10, -4 }, { -6732, 10, -4 }, { -1875, 10, -4 }, { -3552, 10, -4 }, { 31689, 10, -4 }, { -121, 10, -3 }, { 10444, 10, -4 }, { -14933, 10, -4 }, { 14124, 10, -4 }, { -5426, 10, -4 }, { -11126, 10, -4 }, { 3298, 10, -4 }, { -2276, 10, -4 }, { -16694, 10, -4 }, { 4371, 10, -4 }, { -9183, 10, -4 }, { 7853, 10, -4 }, { -2998, 10, -4 }, { -5717, 10, -4 }, { 6303, 10, -4 }, { 21032, 10, -4 }, { -1749, 10, -4 }, { 905, 10, -4 }, { 8305, 10, -4 }, { 19219, 10, -4 }, { -22466, 10, -4 }, { -16999, 10, -4 }, { 24148, 10, -4 }, { 14913, 10, -4 }, { -897, 10, -4 }, { -15402, 10, -4 }, { -21595, 10, -4 }, { -1068, 10, -3 }, { 3358, 10, -4 }, { 13644, 10, -4 }, { 7844, 10, -4 }, { -6353, 10, -4 }, { -13392, 10, -4 }, { -27412, 10, -4 }, { -7063, 10, -4 }, { 2202, 10, -4 }, { 16701, 10, -4 }, { 6261, 10, -4 } }, z { { 9099, 10, -4 }, { -696, 10, -4 }, { -3475, 10, -4 }, { 10392, 10, -4 }, { 2589, 10, -4 }, { -11086, 10, -4 }, { -12783, 10, -4 }, { -9045, 10, -4 }, { -58, 10, -4 }, { 1121, 10, -3 }, { -12756, 10, -4 }, { 8148, 10, -4 }, { -15295, 10, -4 }, { 4513, 10, -4 }, { 3356, 10, -4 }, { 5333, 10, -4 }, { 5014, 10, -4 }, { 8129, 10, -4 }, { -154, 10, -4 }, { -6109, 10, -4 }, { 3673, 10, -4 }, { -20175, 10, -4 }, { -2841, 10, -4 }, { -20981, 10, -4 }, { -15844, 10, -4 }, { -977, 10, -3 }, { -17224, 10, -4 }, { -1462, 10, -4 }, { 8411, 10, -4 }, { 1954, 10, -3 }, { 14494, 10, -4 }, { -11544, 10, -4 }, { -21526, 10, -4 }, { 16977, 10, -4 }, { 6379, 10, -4 }, { -1801, 10, -3 }, { -23869, 10, -4 }, { 1259, 10, -3 }, { 6111, 10, -4 }, { -10064, 10, -4 }, { -14512, 10, -4 }, { -8432, 10, -4 }, { 2556, 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 "0092018E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 303591, 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 { 30468, 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 { "10366900 7 17676478467810357347", "106641 1 10591755468635209574", "10693767 8 18272367538615885222", "11724838 91 8718533996355748040", "11796584 16 16343986926745733870", "12166972 35 17775564273772785481", "12236239 1 17917994979648142923", "12596602 18 12685087073618725245", "12730499 353 17458348519848636170", "12916748 109 15574711378672980415", "13533116 47 8646777690084428812", "13540713 5 17973450897895702066", "14366163 111 17458064867750299518", "14848160 23 13542464259015044559", "15183329 4 18131635569287374117", "15210252 30 17749390403557983876", "15475509 35 14835847210635688862", "15788980 27 17132116857467345591", "17349148 13 16917354761762193967", "17834072 8 18272370871414735935", "18222031 100 17846780702428137552", "19489759 90 15410898444703015931", "19784866 140 18335424521841272602", "20612939 158 18407762534193593090", "20645477 70 18409167697169528266", "21285901 2 18059020471256586374", "21637258 2 16343710894146409342", "21641784 216 17968953980652518804", "22079108 93 11169919389465370494", "221357 26 18335977606302528213", "22224240 67 8574424309816617221", "22289505 5 18334290963759892740", "23402655 69 18334855038952521627", "23559900 14 16271631391338113763", "23622692 118 18193556671746618682", "25147074 1 18263929826496675240", "2871803 45 18335703823780653296", "29717793 49 17704072884545261102", "3004659 81 17847062181763320350", "34797466 226 16081378440044276623", "542803 24 17385721396383808411", "59682541 52 18338222791956222735", "7164475 11 18265897948157838176", "960060 61 18413392055418894694", "9971528 1 18201711881700039232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4161, 10, -1 }, { 1455, 10, -2 }, { 201, 10, -2 }, { 127, 10, -2 }, { 1359, 10, -2 }, { 118, 10, -2 }, { 28, 10, -2 }, { -1, 10, 0 }, { 577, 10, -2 }, { -194, 10, -2 }, { -25, 10, -2 }, { 32, 10, -2 }, { -19, 10, -2 }, { -36, 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 { 855947, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 14, 5, 20, 11, 29, 12, 2, 27, 17, 28, 16, 7, 15, 9, 24, 18, 26, 25, 21, 8, 3, 19, 10, 6, 23, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.18", "15 -0.18", "16 -0.14", "17 0.02", "18 0.17", "19 0.44", "2 -0.79", "20 0.27", "21 0.54", "3 -0.81", "4 -0.58", "40 0.06", "5 -0.56", "9 0.18" } }, { 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 { 42, 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 { "6", "1 3 cation", "1 5 acceptor", "3 2 4 19 cation", "5 1 15 16 17 18 rings", "6 2 3 10 11 12 13 rings", "7 6 7 8 9 14 15 16 rings" } } }, count { heavy-atom 21, 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 1 } } }