PC-Compounds ::= { { id { id cid 20110121 }, 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 }, element { cl, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15 }, aid2 { 13, 16, 5, 13, 17, 6, 8, 10, 11, 8, 9, 12, 18, 13, 17, 14, 19, 15, 20, 21, 22, 23, 16, 24, 16, 25 }, order { single, single, double, single, triple, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 2599, 10, -3 }, { -55948, 10, -4 }, { 5777, 10, -4 }, { 52979, 10, -4 }, { -204, 10, -4 }, { -14668, 10, -4 }, { 20562, 10, -4 }, { 6663, 10, -4 }, { 27076, 10, -4 }, { -21783, 10, -4 }, { -21499, 10, -4 }, { 28104, 10, -4 }, { 19295, 10, -4 }, { -35727, 10, -4 }, { -35444, 10, -4 }, { -42558, 10, -4 }, { 41384, 10, -4 }, { 1379, 10, -4 }, { -16652, 10, -4 }, { -16128, 10, -4 }, { 344, 10, -2 }, { 34367, 10, -4 }, { 21387, 10, -4 }, { -41271, 10, -4 }, { -40767, 10, -4 } }, y { { 26966, 10, -4 }, { 509, 10, -4 }, { 11227, 10, -4 }, { 1015, 10, -4 }, { -766, 10, -4 }, { -441, 10, -4 }, { -12239, 10, -4 }, { -1267, 10, -3 }, { -89, 10, -4 }, { -7793, 10, -4 }, { 7233, 10, -4 }, { -25008, 10, -4 }, { 11254, 10, -4 }, { -7473, 10, -4 }, { 7554, 10, -4 }, { 201, 10, -4 }, { 521, 10, -4 }, { -22048, 10, -4 }, { -13794, 10, -4 }, { 13005, 10, -4 }, { -24476, 10, -4 }, { -27096, 10, -4 }, { -33568, 10, -4 }, { -13184, 10, -4 }, { 1352, 10, -3 } }, z { { 4008, 10, -4 }, { 61, 10, -4 }, { 1663, 10, -4 }, { 177, 10, -4 }, { -116, 10, -4 }, { -75, 10, -4 }, { -1811, 10, -4 }, { -188, 10, -3 }, { -6, 10, -4 }, { 9407, 10, -4 }, { -951, 10, -3 }, { -369, 10, -3 }, { 1671, 10, -4 }, { 9454, 10, -4 }, { -9464, 10, -4 }, { 17, 10, -4 }, { 96, 10, -4 }, { -3324, 10, -4 }, { 16885, 10, -4 }, { -17001, 10, -4 }, { -12636, 10, -4 }, { 5048, 10, -4 }, { -4972, 10, -4 }, { 16843, 10, -4 }, { -16813, 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 "0132DB2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 43649, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 18260268563933549521", "10608611 8 18334008393825101413", "11471102 20 18413108359817510686", "11615757 297 18131073753020709049", "12236239 1 17132115740796713739", "13140716 1 18197490934455571610", "13862211 1 18341890767379053878", "14386348 63 18187087247706093923", "15219456 202 18334575780379239801", "15375358 24 18261112967304715306", "16945 1 18342738524892161830", "1813 80 17487917604951002686", "18175812 5 18188209904754288181", "18186145 218 18129949000033943912", "19049666 15 18116145576292062005", "200 152 18131628985239652683", "20279233 1 18259991465602626307", "20645477 56 18114179727338530581", "20645477 70 18269835328639554118", "22854114 111 18341612663202512780", "23402539 116 17313381253442840039", "23402655 69 18341323397555930741", "23557571 272 17530679888181897029", "23559900 14 17894632526226529062", "26918003 58 18410294722446914643", "3060560 45 18059859459048447278", "33824 294 18409730634285578754", "3545911 37 18410294713683016811", "4072396 5 18338221701356126826", "474 4 17988072434754223904", "5104073 3 18336827464096875113", "69090 78 18408600379677309411", "7364860 26 18413389847705568424", "77492 1 17132114645638075527", "8272917 22 18201444636102843983", "9709674 26 18334581256568524555", "9999458 23 18335701684966113372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33449, 10, -2 }, { 951, 10, -2 }, { 194, 10, -2 }, { 85, 10, -2 }, { 389, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 24, 10, -2 }, { -6, 10, -2 }, { -235, 10, -2 }, { -4, 10, -2 }, { 57, 10, -2 }, { 1, 10, -2 }, { 91, 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 { 719528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1866, 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 "2010.05.05" }, value ivec { 1, 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 { "21", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.14", "13 0.49", "14 -0.15", "15 -0.15", "16 0.19", "17 0.48", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "24 0.15", "25 0.15", "3 -0.62", "4 -0.56", "5 0.31", "7 -0.14", "8 -0.15", "9 0.07" } }, { 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 { 1, 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 3 5 7 8 9 13 rings", "6 6 10 11 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }