PC-Compound ::= { id { id cid 118500 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 8, 12, 5, 11, 19, 4, 5, 13, 14, 6, 7, 15, 16, 8, 17, 9, 18, 10, 10, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 26, 27 }, conformers { { x { { -28041, 10, -4 }, { 39828, 10, -4 }, { 16929, 10, -4 }, { 2855, 10, -4 }, { 26149, 10, -4 }, { -6121, 10, -4 }, { -1334, 10, -4 }, { -19284, 10, -4 }, { -14497, 10, -4 }, { -23472, 10, -4 }, { 4833, 10, -3 }, { -41342, 10, -4 }, { 20688, 10, -4 }, { 17192, 10, -4 }, { 26036, 10, -4 }, { 2224, 10, -3 }, { -2916, 10, -4 }, { 5567, 10, -4 }, { 39881, 10, -4 }, { -17746, 10, -4 }, { -3354, 10, -3 }, { 48736, 10, -4 }, { 44888, 10, -4 }, { 5854, 10, -3 }, { -41551, 10, -4 }, { -46377, 10, -4 }, { -4693, 10, -3 } }, y { { 14718, 10, -4 }, { 386, 10, -3 }, { -2567, 10, -4 }, { -4531, 10, -4 }, { 172, 10, -3 }, { 6143, 10, -4 }, { -17044, 10, -4 }, { 4303, 10, -4 }, { -18883, 10, -4 }, { -8209, 10, -4 }, { 8351, 10, -4 }, { 12138, 10, -4 }, { -11832, 10, -4 }, { 4939, 10, -4 }, { -6015, 10, -4 }, { 10935, 10, -4 }, { 15929, 10, -4 }, { -25435, 10, -4 }, { 1086, 10, -3 }, { -2863, 10, -3 }, { -10336, 10, -4 }, { 916, 10, -4 }, { 17894, 10, -4 }, { 9771, 10, -4 }, { 9298, 10, -4 }, { 479, 10, -3 }, { 21511, 10, -4 } }, z { { -951, 10, -4 }, { -2227, 10, -4 }, { -9131, 10, -4 }, { -4612, 10, -4 }, { 2373, 10, -4 }, { -4903, 10, -4 }, { -9, 10, -3 }, { -673, 10, -4 }, { 4141, 10, -4 }, { 3848, 10, -4 }, { 8703, 10, -4 }, { 3523, 10, -4 }, { -13675, 10, -4 }, { -17145, 10, -4 }, { 10157, 10, -4 }, { 6884, 10, -4 }, { -8397, 10, -4 }, { 205, 10, -4 }, { -9641, 10, -4 }, { 7667, 10, -4 }, { 7277, 10, -4 }, { 1673, 10, -3 }, { 12826, 10, -4 }, { 5026, 10, -4 }, { 14099, 10, -4 }, { -285, 10, -3 }, { 2621, 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 "0001CEE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 308596, 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 { 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 { "11132069 177 18335144180435202285", "11543360 7 16343693322981774029", "12119455 92 17704069577763341326", "122479 349 18343300392355815852", "12251169 10 18040999544196503236", "13024252 1 13479120311738720759", "13214271 11 18272649086426873124", "13380535 76 18408608033039901687", "14445660 50 18186801417980639748", "14897335 6 18409166571940512799", "15219456 202 18272942600344912894", "15775835 57 18261110755517584984", "16945 1 18190760780574260415", "17846911 113 18410855438727477161", "20645464 45 18343306980561270006", "20645477 56 18411141341989393924", "20645477 70 16988289677451054982", "20871998 184 18269283524200086407", "22926399 37 16200149906505751296", "23380061 50 18343866619305785696", "23402539 116 18339071709548824647", "23500284 214 18343025475498715401", "23559900 14 18341063934719181118", "2748010 2 18118424872819153527", "3086196 2 18191022511275113986", "53812653 166 18412547587307046025", "6333449 129 18411981381852849335", "7364860 26 18124317103644605942", "90316 7 17676758825647737100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 754, 10, -2 }, { 163, 10, -2 }, { 83, 10, -2 }, { 687, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { -429, 10, -2 }, { -207, 10, -2 }, { -132, 10, -2 }, { -19, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { 37, 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 { 472562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1406, 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, 17, 7, 19, 6, 16, 10, 14, 8, 20, 13, 12, 5, 11, 15, 18, 3, 9, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.27", "12 0.28", "17 0.15", "18 0.15", "19 0.36", "2 -0.9", "20 0.15", "21 0.15", "3 0.14", "4 -0.14", "5 0.27", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 } }