PC-Compound ::= { id { id cid 23586154 }, 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 }, element { s, s, f, f, f, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16 }, aid2 { 8, 17, 17, 18, 18, 18, 11, 11, 17, 24, 9, 11, 19, 10, 20, 21, 12, 13, 15, 22, 16, 23, 15, 16, 18, 25, 26 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 11, bottom 9, below 19, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 25615, 10, -4 }, { 54291, 10, -4 }, { -46569, 10, -4 }, { -45872, 10, -4 }, { -51146, 10, -4 }, { 36735, 10, -4 }, { 45785, 10, -4 }, { 21999, 10, -4 }, { 12984, 10, -4 }, { -1506, 10, -4 }, { 35413, 10, -4 }, { -6889, 10, -4 }, { -9528, 10, -4 }, { -28321, 10, -4 }, { -20298, 10, -4 }, { -22936, 10, -4 }, { 42905, 10, -4 }, { -42661, 10, -4 }, { 17634, 10, -4 }, { 16045, 10, -4 }, { 13866, 10, -4 }, { -828, 10, -4 }, { -5445, 10, -4 }, { 55406, 10, -4 }, { -2432, 10, -3 }, { -29108, 10, -4 } }, y { { -13535, 10, -4 }, { -23318, 10, -4 }, { -1573, 10, -3 }, { -2396, 10, -4 }, { 5379, 10, -4 }, { 2343, 10, -3 }, { 2142, 10, -4 }, { 4302, 10, -4 }, { 8175, 10, -4 }, { 5207, 10, -4 }, { 11245, 10, -4 }, { -721, 10, -3 }, { 14877, 10, -4 }, { -29, 10, -3 }, { -9958, 10, -4 }, { 12128, 10, -4 }, { -11231, 10, -4 }, { -3216, 10, -4 }, { 6835, 10, -4 }, { 3383, 10, -4 }, { 18935, 10, -4 }, { -14806, 10, -4 }, { 2458, 10, -3 }, { 5338, 10, -4 }, { -19674, 10, -4 }, { 19723, 10, -4 } }, z { { 2591, 10, -4 }, { 1789, 10, -4 }, { -1408, 10, -4 }, { 15683, 10, -4 }, { -3928, 10, -4 }, { 1558, 10, -4 }, { 1781, 10, -4 }, { 288, 10, -3 }, { -8707, 10, -4 }, { -5805, 10, -4 }, { 1993, 10, -4 }, { -9177, 10, -4 }, { 255, 10, -4 }, { -43, 10, -3 }, { -6489, 10, -4 }, { 2941, 10, -4 }, { 204, 10, -3 }, { 2432, 10, -4 }, { 12608, 10, -4 }, { -18109, 10, -4 }, { -10752, 10, -4 }, { -14032, 10, -4 }, { 2952, 10, -4 }, { 1322, 10, -4 }, { -9219, 10, -4 }, { 7667, 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 "0167E56A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 298989, 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 { 25371, 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 17531252708339260570", "10912923 1 17846218899130757305", "11128504 68 11458427942095995338", "12107183 9 17909553856935406472", "12236239 1 18343300370511525879", "12251169 10 18272366464846771260", "12507560 40 18410285887704877108", "12596602 18 17489583472256896178", "12633257 1 17418373601419803650", "12839892 36 17561359595528756455", "12916754 54 18409728439456751788", "13167823 11 18411697694651573951", "13533116 47 18410292523323510018", "13551218 46 18342738468683703430", "13675066 3 18186801409069016877", "13760787 5 18343294886118013533", "13955234 65 18337672018625443104", "14252887 29 18040715891898187752", "14341114 176 18413392021154179610", "14350574 20 18187085023440711134", "14420673 8 17909553861605484838", "14455015 7 18114187414686594258", "15196674 1 18410853282685452191", "15238133 3 16486982769287808074", "15375462 189 18271802458162765384", "15880784 105 18341615944747502939", "17834072 33 18412261774186584582", "17844677 252 18408889520548255317", "1813 80 17458345230409751892", "19050596 39 18271801358856748884", "193927 3 17967542258929225698", "200 152 18410569591774453821", "20028762 73 18343575244467550678", "20281475 54 18200865279226548430", "20645477 56 11239989062185299112", "20645477 70 18335134293900554182", "21065198 48 18342742918200938456", "21267235 1 18411424981877684566", "212916 134 15410890743309787238", "23402539 116 17917983971863377589", "23557571 272 16733257954665874558", "23559900 14 18334852831418498208", "26918003 58 18186799188402015873", "2871803 45 17967527944061768858", "2916195 48 11815886847477076194", "312423 11 18337403660041069052", "3286 77 18334574608311993548", "42 15 18411139125606817286", "4214541 1 18338233760875415229", "465052 167 18412268345465747326", "5104073 3 18272091616735683995", "5374978 207 18272086110735491304", "77779 3 18411135835778042904", "9709674 26 18261114118345375218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34546, 10, -2 }, { 1171, 10, -2 }, { 197, 10, -2 }, { 87, 10, -2 }, { 77, 10, -2 }, { 9, 10, -2 }, { -5, 10, -2 }, { -47, 10, -1 }, { -222, 10, -2 }, { -221, 10, -2 }, { -6, 10, -2 }, { 47, 10, -2 }, { -6, 10, -2 }, { -13, 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 { 713621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2028, 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, 3, 2, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.37", "10 -0.14", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.58", "18 1.16", "2 -0.38", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.57", "7 -0.49", "8 0.29", "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 { 36, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 6 acceptor", "1 7 donor", "5 1 7 8 11 17 rings", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }