PC-Compounds ::= { { id { id cid 5360681 }, 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 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 7, 11, 23, 6, 9, 5, 6, 8, 7, 9, 10, 19, 12, 20, 21, 13, 22, 14, 15, 13, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29 }, order { single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 9, right 7, rtop 19, rbottom 2, parity opposite, type planar } }, 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 }, conformers { { x { { 6336, 10, -3 }, { 10477, 10, -4 }, { -30662, 10, -4 }, { -25858, 10, -4 }, { -13447, 10, -4 }, { -35857, 10, -4 }, { -771, 10, -4 }, { -289, 10, -2 }, { -17698, 10, -4 }, { -49245, 10, -4 }, { 23876, 10, -4 }, { -42397, 10, -4 }, { -52473, 10, -4 }, { 34195, 10, -4 }, { 27001, 10, -4 }, { 4751, 10, -3 }, { 40317, 10, -4 }, { 50573, 10, -4 }, { 895, 10, -4 }, { -21174, 10, -4 }, { -10439, 10, -4 }, { -57063, 10, -4 }, { 9107, 10, -4 }, { -45171, 10, -4 }, { -62905, 10, -4 }, { 31963, 10, -4 }, { 19495, 10, -4 }, { 55499, 10, -4 }, { 42714, 10, -4 } }, y { { 8562, 10, -4 }, { -7934, 10, -4 }, { -20005, 10, -4 }, { 3106, 10, -4 }, { -4403, 10, -4 }, { -6796, 10, -4 }, { -314, 10, -4 }, { 16581, 10, -4 }, { -18578, 10, -4 }, { -3246, 10, -4 }, { -3755, 10, -4 }, { 2017, 10, -3 }, { 10357, 10, -4 }, { -13189, 10, -4 }, { 9875, 10, -4 }, { -9035, 10, -4 }, { 14029, 10, -4 }, { 4574, 10, -4 }, { 10383, 10, -4 }, { 24188, 10, -4 }, { -26813, 10, -4 }, { -10764, 10, -4 }, { -17979, 10, -4 }, { 30679, 10, -4 }, { 13407, 10, -4 }, { -2383, 10, -3 }, { 17699, 10, -4 }, { -16393, 10, -4 }, { 24622, 10, -4 } }, z { { 9, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { 7, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { -13, 10, -4 }, { 13, 10, -4 }, { -5, 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 "0051CC2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 646441, 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 { 30543, 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 { "10014705 185 18408321077563322653", "10411042 1 17906172103505092723", "10595046 47 18337389439208919830", "11315181 36 18040998483244479612", "11405975 8 18407757036698939914", "11595378 159 17096072611308956876", "12107183 9 17760363293036465554", "12236239 1 17967531268018224842", "12390115 104 18129114325117638505", "12596602 18 17095526214069609713", "12916748 109 18335989700692712467", "13073987 5 18335421240148687474", "13167823 11 18408319995173951106", "14341114 176 18410299094633976844", "14508225 48 18125143078317900703", "15042514 8 18265057015173976107", "15196674 1 18410855447248554148", "15501527 16 18411984641770008737", "17834072 33 18341891904811839534", "17844677 252 18337962284672065104", "1813 80 16660368056406688934", "200 152 17489585662673917987", "20281389 69 18260546705968568324", "20645477 56 18410012130789262657", "20645477 70 17274832294522167374", "21065198 57 18410575115060445226", "21267235 1 18409456898660165083", "23402539 116 18342450440039923821", "23402655 69 18411981373563569078", "23557571 272 18271814539721133269", "23559900 14 18343578568665807208", "245318 6 16737783794157072708", "300161 21 18411975867162274970", "3004659 81 18337112264175214254", "34797466 226 17774450476809495604", "351380 180 18412543206234747133", "3545911 37 18412546513554691856", "4073 2 18041003985915634090", "4214541 1 18410855460128200772", "441001 317 18412262843739020737", "474 4 17676211311653445572", "5104073 3 18408322176805964946", "542803 24 17489590047545299050", "59755656 520 17095524002187813338", "633830 44 17894350007952489226", "77779 3 18410293622845739142", "90127 26 18335150769152391746", "9709674 26 18413113852743799943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3532, 10, -1 }, { 1374, 10, -2 }, { 188, 10, -2 }, { 6, 10, -1 }, { 861, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -385, 10, -2 }, { 0, 10, 0 }, { -115, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78137, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1911, 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, 4, 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 { "29", "1 -0.19", "10 -0.15", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 0.15", "2 -0.6", "20 0.15", "21 0.06", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "4 0.03", "5 -0.01", "6 0.18", "7 -0.05", "8 -0.15", "9 0.38" } }, { 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 { 2, 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 { "6", "1 2 cation", "1 2 donor", "1 3 acceptor", "5 3 4 5 6 9 rings", "6 11 14 15 16 17 18 rings", "6 4 6 8 10 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }