PC-Compounds ::= { { id { id cid 60210729 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 23, 45, 23, 4, 5, 24, 25, 6, 26, 27, 7, 28, 29, 8, 30, 31, 8, 9, 10, 11, 32, 12, 33, 12, 13, 34, 14, 15, 16, 35, 36, 37, 38, 17, 18, 19, 22, 21, 39, 20, 40, 21, 23, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 15, right 14, rtop 16, rbottom 35, 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 }, conformers { { x { { 37127, 10, -4 }, { 46937, 10, -4 }, { -28564, 10, -4 }, { -42018, 10, -4 }, { -22428, 10, -4 }, { -4026, 10, -3 }, { -22854, 10, -4 }, { -31554, 10, -4 }, { -14789, 10, -4 }, { -31741, 10, -4 }, { -15143, 10, -4 }, { -23597, 10, -4 }, { -6683, 10, -4 }, { 6915, 10, -4 }, { -13827, 10, -4 }, { 15276, 10, -4 }, { 23825, 10, -4 }, { 14544, 10, -4 }, { 31644, 10, -4 }, { 30912, 10, -4 }, { 22362, 10, -4 }, { 24866, 10, -4 }, { 39052, 10, -4 }, { -29778, 10, -4 }, { -21798, 10, -4 }, { -48784, 10, -4 }, { -4668, 10, -3 }, { -27878, 10, -4 }, { -12053, 10, -4 }, { -35669, 10, -4 }, { -50158, 10, -4 }, { -8348, 10, -4 }, { -3825, 10, -3 }, { -23948, 10, -4 }, { 12456, 10, -4 }, { -18642, 10, -4 }, { -21478, 10, -4 }, { -6956, 10, -4 }, { 8072, 10, -4 }, { 38306, 10, -4 }, { 215, 10, -2 }, { 15056, 10, -4 }, { 28929, 10, -4 }, { 31498, 10, -4 }, { 42662, 10, -4 } }, y { { 2655, 10, -3 }, { 24069, 10, -4 }, { 29685, 10, -4 }, { 27357, 10, -4 }, { 16405, 10, -4 }, { 18978, 10, -4 }, { 5807, 10, -4 }, { 6834, 10, -4 }, { -5593, 10, -4 }, { -339, 10, -3 }, { -15733, 10, -4 }, { -1462, 10, -3 }, { -27464, 10, -4 }, { -27104, 10, -4 }, { -408, 10, -2 }, { -15041, 10, -4 }, { -1148, 10, -3 }, { -7094, 10, -4 }, { 28, 10, -4 }, { 7975, 10, -4 }, { 4414, 10, -4 }, { -19762, 10, -4 }, { 19978, 10, -4 }, { 36234, 10, -4 }, { 34803, 10, -4 }, { 22239, 10, -4 }, { 36939, 10, -4 }, { 12613, 10, -4 }, { 18177, 10, -4 }, { 25155, 10, -4 }, { 1591, 10, -3 }, { -6466, 10, -4 }, { -2627, 10, -4 }, { -22337, 10, -4 }, { -36379, 10, -4 }, { -43292, 10, -4 }, { -40537, 10, -4 }, { -48975, 10, -4 }, { -9741, 10, -4 }, { 2783, 10, -4 }, { 10294, 10, -4 }, { -20874, 10, -4 }, { -29659, 10, -4 }, { -1518, 10, -3 }, { 34626, 10, -4 } }, z { { -15742, 10, -4 }, { 4612, 10, -4 }, { 12274, 10, -4 }, { 552, 10, -3 }, { 1667, 10, -3 }, { -7131, 10, -4 }, { 5944, 10, -4 }, { -5069, 10, -4 }, { 7309, 10, -4 }, { -14677, 10, -4 }, { -2258, 10, -4 }, { -13258, 10, -4 }, { -739, 10, -4 }, { -133, 10, -4 }, { 123, 10, -4 }, { -891, 10, -4 }, { 9539, 10, -4 }, { -12331, 10, -4 }, { 8527, 10, -4 }, { -2913, 10, -4 }, { -13342, 10, -4 }, { 21942, 10, -4 }, { -3975, 10, -4 }, { 20975, 10, -4 }, { 5313, 10, -4 }, { 12482, 10, -4 }, { 2968, 10, -4 }, { 25406, 10, -4 }, { 19751, 10, -4 }, { -14953, 10, -4 }, { -10719, 10, -4 }, { 16042, 10, -4 }, { -23354, 10, -4 }, { -20908, 10, -4 }, { 1156, 10, -4 }, { -9388, 10, -4 }, { 796, 10, -3 }, { 2568, 10, -4 }, { -20659, 10, -4 }, { 16669, 10, -4 }, { -22437, 10, -4 }, { 26682, 10, -4 }, { 19614, 10, -4 }, { 29362, 10, -4 }, { -16359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690763, 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 { 356, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18130788979330169581", "10937287 8 18411707556002207985", "11477941 20 17337036357362582140", "11640471 11 18408038520028084614", "12107183 9 18335408046984873122", "12173636 292 18411987983222962095", "12403259 327 16953115106124229475", "12633257 1 17822838802500145128", "12655364 131 17172041267755589008", "12788726 201 18269827782898882191", "13134695 92 17607237658958915114", "13140716 1 18262802852463146131", "13583140 156 17532092705047444675", "13965767 371 18115025191044294892", "14123250 116 18339646736406729105", "14142880 1 18115023138255467447", "14739800 52 18055326271618384256", "14955137 171 17904213524628044114", "15342168 16 18336832992105153133", "17974551 9 15216927937057702241", "17980427 23 18055323904716766098", "18981168 100 18267608860606199371", "19319366 153 18194937718597225519", "20510252 161 18048599514676213390", "20715895 44 17903900177147325461", "20739085 24 17832700176050588786", "21475661 188 17463409413506352485", "21864079 5 18411705356899428369", "22149856 69 17916306031974361265", "22749437 52 18269829818407054937", "22849341 161 17900533489706906018", "22907989 373 18196371648360703335", "23419403 2 14372026394447433359", "235170 7 16128377129182720140", "23559900 14 17488457464722338510", "469060 322 17462016658427126651", "474 4 18194118517349807683", "49207404 50 18045807623209710203", "5048184 11 18411986849014310389", "5895379 119 17772752667515674416", "6034566 193 18189632668701615253", "6328613 192 18408890655511482260", "7808743 9 18339368590277774672", "9981440 41 18340760541881144378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 806, 10, -2 }, { 424, 10, -2 }, { 159, 10, -2 }, { 74, 10, -2 }, { 122, 10, -2 }, { -24, 10, -2 }, { -841, 10, -2 }, { 17, 10, -2 }, { -19, 10, -2 }, { -3, 10, -1 }, { 29, 10, -2 }, { -18, 10, -2 }, { -221, 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 { 999552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 16, 9, 13, 14, 15, 20, 3, 11, 26, 22, 19, 25, 5, 24, 17, 6, 23, 4, 12, 27, 7, 21, 8, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.65", "10 -0.15", "11 0.03", "12 -0.15", "13 -0.17", "14 -0.18", "15 0.14", "16 0.03", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 0.14", "23 0.63", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "40 0.15", "41 0.15", "45 0.5", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "9 -0.15" } }, { 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 { 38, 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 { "7", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 23 anion", "6 16 17 18 19 20 21 rings", "6 3 4 5 6 7 8 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 } } }