PC-Compounds ::= { { id { id cid 51346826 }, 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 }, element { f, f, f, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19 }, aid2 { 17, 17, 17, 20, 30, 20, 7, 8, 21, 10, 11, 14, 15, 12, 13, 17, 12, 22, 13, 23, 24, 25, 16, 26, 18, 27, 19, 20, 19, 28, 29 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 26, 27, 28, 29, 30 }, conformers { { x { { -45882, 10, -4 }, { -49704, 10, -4 }, { -55503, 10, -4 }, { 50786, 10, -4 }, { 29723, 10, -4 }, { 5648, 10, -4 }, { -7016, 10, -4 }, { 18737, 10, -4 }, { -32108, 10, -4 }, { -9111, 10, -4 }, { -17467, 10, -4 }, { -21656, 10, -4 }, { -30014, 10, -4 }, { 21708, 10, -4 }, { 2871, 10, -3 }, { 34649, 10, -4 }, { -4552, 10, -3 }, { 41652, 10, -4 }, { 44622, 10, -4 }, { 37746, 10, -4 }, { 5294, 10, -4 }, { -122, 10, -3 }, { -15957, 10, -4 }, { -23094, 10, -4 }, { -38095, 10, -4 }, { 14049, 10, -4 }, { 26518, 10, -4 }, { 49412, 10, -4 }, { 54826, 10, -4 }, { 52771, 10, -4 } }, y { { -16382, 10, -4 }, { -12702, 10, -4 }, { 2071, 10, -4 }, { -22059, 10, -4 }, { -27786, 10, -4 }, { 17823, 10, -4 }, { 11761, 10, -4 }, { 13079, 10, -4 }, { -241, 10, -4 }, { 161, 10, -3 }, { 1591, 10, -3 }, { -4392, 10, -4 }, { 991, 10, -3 }, { -406, 10, -4 }, { 21868, 10, -4 }, { -5101, 10, -4 }, { -6661, 10, -4 }, { 17171, 10, -4 }, { 3688, 10, -4 }, { -19159, 10, -4 }, { 27521, 10, -4 }, { -167, 10, -3 }, { 23804, 10, -4 }, { -12249, 10, -4 }, { 13208, 10, -4 }, { -7273, 10, -4 }, { 32395, 10, -4 }, { 24019, 10, -4 }, { 46, 10, -3 }, { -31559, 10, -4 } }, z { { -11015, 10, -4 }, { 10072, 10, -4 }, { -471, 10, -3 }, { -107, 10, -4 }, { 6235, 10, -4 }, { 2965, 10, -4 }, { 1874, 10, -4 }, { 701, 10, -4 }, { -29, 10, -3 }, { -7462, 10, -4 }, { 10128, 10, -4 }, { -8542, 10, -4 }, { 9045, 10, -4 }, { 2684, 10, -4 }, { -3528, 10, -4 }, { 44, 10, -3 }, { -1442, 10, -4 }, { -5775, 10, -4 }, { -3789, 10, -4 }, { 2518, 10, -4 }, { 5979, 10, -4 }, { -14173, 10, -4 }, { 17447, 10, -4 }, { -15908, 10, -4 }, { 1552, 10, -3 }, { 6202, 10, -4 }, { -5119, 10, -4 }, { -9071, 10, -4 }, { -5654, 10, -4 }, { 1322, 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 "030F7D8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 645775, 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 { 35578, 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 { "10616163 171 18271247234829493326", "11796584 16 17988648518843847013", "12107183 9 17908430155941289929", "12236239 1 18201723967959653332", "12410352 35 18272646852985973855", "12553582 1 17988916790880281452", "12596602 18 17275106179790343482", "12616999 72 18114465651732769300", "12788726 201 17846229846828620865", "12839892 36 17203326723914168375", "12916754 54 18408886204780631756", "13009979 54 17987524706549605624", "13167823 11 18413110554371777601", "13533116 47 18412263960620200929", "13836976 161 18114467872542162964", "13955234 65 18268147733300046480", "14576447 43 18411703192890194916", "14767858 380 18116736058020196574", "15196674 1 18412265004118061544", "15342816 4 18342466936867298772", "15375462 189 18201719574202730944", "15537594 2 18272094949635722831", "15848702 151 17967250927282392589", "17492 89 18341335474766953774", "17834072 33 18411702122757659445", "17857418 61 18342453738031513851", "18222031 100 16845287285163169765", "193927 3 18341903948021684110", "19422 9 18341618083593684816", "200 152 18411419539995936489", "20028762 73 18342453695789716614", "20281475 54 18412826858950040872", "20291156 8 18267864995744757992", "20645477 70 18186799188681668584", "21054139 6 18267865163285484004", "21065198 48 18272094872463701856", "21267235 1 18341621395377278470", "22224240 67 18269263729666399688", "2255824 54 18337115657078123932", "22646028 28 18342457032208204256", "235170 7 17313094267901834671", "23559900 14 18334574684920187737", "23596394 208 17676478428485861894", "2871803 45 18187081741579002576", "3004659 81 18260827073122934226", "312423 11 18340500984101185808", "314194 84 18341333391754859347", "33382 64 18263371442114672979", "33824 294 18335138726480773040", "3411729 13 16199008699789400584", "34797466 226 16443354221028047229", "351380 3 18059858393342474751", "4072396 5 17489872622772330269", "46194498 28 17386006233898062517", "465052 167 18272938262448880575", "5104073 3 18201442454096005873", "5281201 14 17676485038551573692", "559249 180 18268708308252123001", "573450 72 17917997148569879489", "960060 61 17967820439882317828", "9709674 26 18260835907654319568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37305, 10, -2 }, { 1179, 10, -2 }, { 241, 10, -2 }, { 91, 10, -2 }, { 605, 10, -2 }, { 83, 10, -2 }, { 1, 10, -2 }, { 509, 10, -2 }, { -83, 10, -2 }, { -284, 10, -2 }, { 27, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { -115, 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 { 808367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 19, 12, 18, 14, 8, 13, 10, 16, 7, 11, 2, 9, 15, 5, 17, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 1.16", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.63", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.6", "7 0.1", "8 0.1", "9 -0.14" } }, { 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 { 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 4 5 20 anion", "6 7 9 10 11 12 13 rings", "6 8 14 15 16 18 19 rings" } } }, count { heavy-atom 20, 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 } } }