PC-Compounds ::= { { id { id cid 45123375 }, 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, n, n, n, 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, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 13, 8, 13, 14, 15, 6, 7, 16, 17, 8, 18, 19, 9, 20, 21, 10, 22, 23, 24, 11, 25, 12, 14, 13, 15 }, order { single, single, double, triple, triple, single, single, single, single, single, single, single, single, single, single, double, single, 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 { { -14171, 10, -4 }, { 4113, 10, -4 }, { -26592, 10, -4 }, { -42463, 10, -4 }, { 32304, 10, -4 }, { 23539, 10, -4 }, { 47118, 10, -4 }, { 8931, 10, -4 }, { 55909, 10, -4 }, { 1302, 10, -4 }, { -12136, 10, -4 }, { -17459, 10, -4 }, { -8991, 10, -4 }, { -20124, 10, -4 }, { -31278, 10, -4 }, { 29456, 10, -4 }, { 30605, 10, -4 }, { 25115, 10, -4 }, { 26465, 10, -4 }, { 48923, 10, -4 }, { 49976, 10, -4 }, { 54585, 10, -4 }, { 66455, 10, -4 }, { 53519, 10, -4 }, { 572, 10, -3 } }, y { { 30931, 10, -4 }, { 13576, 10, -4 }, { -30354, 10, -4 }, { 7003, 10, -4 }, { -1153, 10, -4 }, { -141, 10, -4 }, { -2, 10, -1 }, { 1053, 10, -4 }, { -2603, 10, -4 }, { -10435, 10, -4 }, { -8977, 10, -4 }, { 3744, 10, -4 }, { 14598, 10, -4 }, { -20788, 10, -4 }, { 5545, 10, -4 }, { -9982, 10, -4 }, { 7579, 10, -4 }, { -8837, 10, -4 }, { 8654, 10, -4 }, { -10895, 10, -4 }, { 6724, 10, -4 }, { 6328, 10, -4 }, { -3219, 10, -4 }, { -11387, 10, -4 }, { -20254, 10, -4 } }, z { { 754, 10, -4 }, { -4315, 10, -4 }, { 1235, 10, -4 }, { 6529, 10, -4 }, { 3015, 10, -4 }, { -9487, 10, -4 }, { -66, 10, -3 }, { -5971, 10, -4 }, { 1173, 10, -3 }, { -4619, 10, -4 }, { -1358, 10, -4 }, { 425, 10, -4 }, { -1152, 10, -4 }, { 75, 10, -4 }, { 3799, 10, -4 }, { 8877, 10, -4 }, { 9443, 10, -4 }, { -15989, 10, -4 }, { -15363, 10, -4 }, { -6807, 10, -4 }, { -6652, 10, -4 }, { 1792, 10, -3 }, { 8868, 10, -4 }, { 17809, 10, -4 }, { -6048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B0872F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 194911, 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 { 25373, 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 { "11132069 177 18342747303320057302", "12119455 92 17203605952406490468", "12251169 10 18408886213839830916", "12390115 104 17985844630796584352", "13140716 1 18339929336765091729", "13214271 11 18201998858703753910", "13380535 76 18342746182697934399", "14420673 8 18050846625282722154", "15042514 8 18409174324361938659", "15209294 21 17773608117621632617", "15375462 189 17822004316119132682", "16945 1 18339095808272406933", "18186145 218 12179836221778996782", "19050596 39 18408320012854466888", "193761 8 17979929529306852909", "200 152 15357697470680944884", "20510252 161 18127976308353686320", "20600515 1 18342187660476337725", "20871998 184 18201723984986438270", "21339142 126 18040992921261935556", "21501502 16 18193006043341966413", "21637258 2 16009036132945602465", "21650355 55 18410852204648459514", "22959321 94 18334012791818462210", "2334 1 18051704531338872325", "23366157 5 17826519065202717332", "23402539 116 18341887477080482709", "23419403 2 17557966605971963393", "23557571 272 18129963259267338414", "23559900 14 18199486419395790894", "2748010 2 18198350756595741229", "3086196 2 18410568518169883718", "5104073 3 18339921627815591888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29562, 10, -2 }, { 831, 10, -2 }, { 256, 10, -2 }, { 85, 10, -2 }, { 1219, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { -88, 10, -2 }, { 316, 10, -2 }, { -344, 10, -2 }, { 7, 10, -2 }, { 56, 10, -2 }, { 2, 10, -2 }, { -15, 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 { 597715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 8, 10, 2, 6, 7, 4, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "10 -0.15", "11 0.07", "12 0.07", "13 0.49", "14 0.48", "15 0.48", "2 -0.62", "25 0.15", "3 -0.56", "4 -0.56", "6 0.14", "8 0.17" } }, { 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 { 3, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "6 2 8 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 2 } } }