PC-Compounds ::= { { id { id cid 6224317 }, 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 }, element { cl, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 19, 20, 20, 20 }, aid2 { 18, 11, 20, 10, 5, 12, 24, 14, 26, 14, 19, 17, 27, 28, 18, 19, 10, 12, 13, 11, 15, 21, 16, 22, 17, 16, 23, 25, 18, 29, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 13, right 12, rtop 21, rbottom 4, parity opposite, 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 }, conformers { { x { { -65153, 10, -4 }, { 54771, 10, -4 }, { 29543, 10, -4 }, { -3434, 10, -4 }, { -15585, 10, -4 }, { -2638, 10, -3 }, { -39364, 10, -4 }, { -4966, 10, -3 }, { 19999, 10, -4 }, { 31093, 10, -4 }, { 44447, 10, -4 }, { 782, 10, -3 }, { 22814, 10, -4 }, { -27151, 10, -4 }, { 45972, 10, -4 }, { 3511, 10, -3 }, { -38823, 10, -4 }, { -49822, 10, -4 }, { -37787, 10, -4 }, { 6159, 10, -3 }, { 6034, 10, -4 }, { 1499, 10, -3 }, { 55637, 10, -4 }, { -2854, 10, -4 }, { 372, 10, -2 }, { -17037, 10, -4 }, { -31049, 10, -4 }, { -4805, 10, -3 }, { -37367, 10, -4 }, { 69538, 10, -4 }, { 54907, 10, -4 }, { 66251, 10, -4 } }, y { { 9366, 10, -4 }, { 6556, 10, -4 }, { 17496, 10, -4 }, { -1323, 10, -4 }, { 4599, 10, -4 }, { -12409, 10, -4 }, { 19441, 10, -4 }, { -10326, 10, -4 }, { -1565, 10, -4 }, { 626, 10, -3 }, { -456, 10, -4 }, { 3993, 10, -4 }, { -14776, 10, -4 }, { -417, 10, -4 }, { -12742, 10, -4 }, { -2002, 10, -3 }, { 704, 10, -3 }, { 1556, 10, -4 }, { -1668, 10, -3 }, { 14407, 10, -4 }, { 13901, 10, -4 }, { -20657, 10, -4 }, { -17677, 10, -4 }, { -10399, 10, -4 }, { -29918, 10, -4 }, { 11154, 10, -4 }, { 23728, 10, -4 }, { 24629, 10, -4 }, { -26247, 10, -4 }, { 19908, 10, -4 }, { 2172, 10, -3 }, { 8129, 10, -4 } }, z { { 3455, 10, -4 }, { 995, 10, -3 }, { 8337, 10, -4 }, { -8703, 10, -4 }, { -8849, 10, -4 }, { 3605, 10, -4 }, { -9746, 10, -4 }, { 9471, 10, -4 }, { -2733, 10, -4 }, { 3671, 10, -4 }, { 411, 10, -3 }, { -3389, 10, -4 }, { -7953, 10, -4 }, { -2661, 10, -4 }, { -103, 10, -3 }, { -7126, 10, -4 }, { -3193, 10, -4 }, { 3082, 10, -4 }, { 9349, 10, -4 }, { 353, 10, -4 }, { 693, 10, -4 }, { -12617, 10, -4 }, { -732, 10, -4 }, { -13174, 10, -4 }, { -11035, 10, -4 }, { -16449, 10, -4 }, { -13544, 10, -4 }, { -9834, 10, -4 }, { 14407, 10, -4 }, { 548, 10, -3 }, { -4326, 10, -4 }, { -7322, 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 "005EF9BD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689647, 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 { 52385, 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 { "10354089 29 17917993893105773832", "11089746 13 16271922731538010120", "11370993 144 18270687459120186301", "12166972 35 10952047870450954994", "12236239 1 16415758622032554487", "12390115 104 10447666677740110579", "12507560 40 18411982433929842053", "12596602 18 17131833187667699987", "13533116 47 17846499175558865471", "13675066 3 18410293605576141023", "14251764 18 18272653455020425753", "14341114 176 18411986844887732392", "14386348 63 18334579027110933894", "15475509 35 17314212394994051602", "17844677 252 18260272914778066740", "1813 80 16660368064664379118", "20645477 56 18410008845350271389", "20645477 70 17916866816140879646", "21033648 29 18200859717418330825", "21065198 57 18410576184496577063", "21065199 12 18410294696439876695", "22122407 14 17274833471385313897", "23402539 116 14129051500298588543", "23559900 14 18408321112039358929", "239999 70 18409735032885906438", "26918003 58 18412826880445638619", "300161 21 17275379910867114015", "314173 85 17675925400276017037", "351380 3 15574434327887033561", "3545911 37 18342739619644813052", "4073 2 18261117395368752387", "4214541 1 18334014960893179653", "4325135 7 17458068192329365236", "4340502 62 17821440275761002530", "5104073 3 18336827468291563402", "542803 24 18260266360594299108", "5924683 9 18271241742210101279", "602551 16 17603870022151453058", "67856867 119 17605002587647241908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37682, 10, -2 }, { 1609, 10, -2 }, { 18, 10, -1 }, { 96, 10, -2 }, { 444, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { -356, 10, -2 }, { 326, 10, -2 }, { -74, 10, -2 }, { -2, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { 167, 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 { 79091, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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 { 2, 93, 23, 100, 91, 27, 81, 60, 22, 69, 78, 25, 108, 75, 76, 52, 102, 95, 82, 59, 14, 19, 63, 85, 45, 104, 17, 110, 64, 33, 103, 70, 4, 113, 9, 86, 79, 89, 94, 34, 36, 65, 66, 49, 98, 7, 53, 72, 15, 68, 35, 38, 37, 71, 84, 56, 47, 46, 30, 97, 5, 28, 40, 42, 80, 20, 1, 61, 31, 77, 24, 99, 54, 90, 44, 87, 12, 6, 111, 3, 55, 32, 107, 106, 26, 74, 21, 67, 96, 8, 88, 50, 10, 83, 62, 18, 16, 105, 58, 51, 57, 41, 73, 112, 11, 92, 39, 13, 43, 109, 101, 48, 29 } } } } }, 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 -0.18", "10 0.54", "11 0.09", "12 -0.05", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 0.1", "18 0.49", "19 0.47", "2 -0.36", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.4", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "4 -0.5", "5 -0.5", "6 -0.62", "7 -0.9", "8 -0.62", "9 0.01" } }, { 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 { 4, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "3 6 8 19 cation", "6 6 8 14 17 18 19 rings", "6 9 10 11 13 15 16 rings" } } }, count { heavy-atom 20, 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 18 } } }