PC-Compounds ::= { { id { id cid 5412990 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 7, 10, 14, 24, 10, 5, 7, 8, 6, 9, 10, 12, 11, 13, 15, 16, 17, 18, 14, 19, 20, 21, 22, 14, 23 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -5321, 10, -4 }, { 41555, 10, -4 }, { -27523, 10, -4 }, { 231, 10, -3 }, { -11775, 10, -4 }, { -21652, 10, -4 }, { 5045, 10, -4 }, { 13305, 10, -4 }, { -14217, 10, -4 }, { -18648, 10, -4 }, { 18069, 10, -4 }, { -36375, 10, -4 }, { 26423, 10, -4 }, { 28803, 10, -4 }, { 11988, 10, -4 }, { -24687, 10, -4 }, { -10965, 10, -4 }, { -8791, 10, -4 }, { 19789, 10, -4 }, { -40848, 10, -4 }, { -41582, 10, -4 }, { -38485, 10, -4 }, { 34692, 10, -4 }, { 47708, 10, -4 } }, y { { -16168, 10, -4 }, { -7677, 10, -4 }, { -20891, 10, -4 }, { 6933, 10, -4 }, { 11396, 10, -4 }, { 2194, 10, -4 }, { -6713, 10, -4 }, { 15658, 10, -4 }, { 26277, 10, -4 }, { -12415, 10, -4 }, { -11777, 10, -4 }, { 537, 10, -3 }, { 10764, 10, -4 }, { -2951, 10, -4 }, { 26446, 10, -4 }, { 28965, 10, -4 }, { 31015, 10, -4 }, { 30819, 10, -4 }, { -22505, 10, -4 }, { 4468, 10, -4 }, { -1515, 10, -4 }, { 1536, 10, -3 }, { 17819, 10, -4 }, { -145, 10, -4 } }, z { { 218, 10, -4 }, { -139, 10, -4 }, { 189, 10, -4 }, { 67, 10, -4 }, { 114, 10, -4 }, { -143, 10, -4 }, { 128, 10, -4 }, { -146, 10, -4 }, { 607, 10, -4 }, { 72, 10, -4 }, { 78, 10, -4 }, { -763, 10, -4 }, { -203, 10, -4 }, { -79, 10, -4 }, { -311, 10, -4 }, { 2163, 10, -4 }, { -8717, 10, -4 }, { 8977, 10, -4 }, { 144, 10, -4 }, { 9187, 10, -4 }, { -7514, 10, -4 }, { -4644, 10, -4 }, { -361, 10, -4 }, { -256, 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 "0052987E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44257, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20323, 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 { "10608611 8 18412258454293214496", "10967382 1 18338516335300053857", "11132069 177 18412538821178542184", "11769659 78 18409443730369491850", "12032990 46 18337394958257842891", "12382932 28 18340768234077484657", "12932764 1 17385711500404469140", "13140716 1 18411141380633401081", "13221675 6 18409731733485443954", "13380535 76 18341048506563611583", "14115302 16 18259993673178633701", "14325111 11 18338234967750455020", "14790565 3 15090596835051374859", "14911166 2 18410004404137848741", "15196674 1 18410574023806163301", "15442244 35 18193272997176764898", "15536298 74 18342458192345298312", "15775835 57 18187086113597220990", "16945 1 18410857616207058121", "17804303 29 18413393120507447828", "193761 8 17690279309527574023", "20201158 50 18342175540104488950", "20510252 161 18128534873092744560", "20588541 1 18341615875969633215", "20871998 184 18201721768820145679", "21267235 1 18410020952409833319", "21501502 16 18338520845126627404", "2334 1 18194683897974987617", "23402539 116 18271233937905871173", "23463225 33 18336829783257927308", "23552423 10 18188490297283143604", "23559900 14 18342171147244163888", "2748010 2 18267300018150106509", "3312278 4 18408887360105384611", "353137 74 18336540504663418841", "5104073 3 18410856598352524984", "528886 8 18411414007829821139", "54173680 148 18409731789441526507", "69090 78 18343014476372209391", "7364860 26 18197780101613772712", "8809292 202 18334298681742316218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 542, 10, -2 }, { 222, 10, -2 }, { 6, 10, -1 }, { 167, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -85, 10, -2 }, { -9, 10, -2 }, { -106, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { 3, 10, -2 }, { -1, 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 { 586143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.71", "11 -0.15", "12 0.14", "13 -0.15", "14 0.08", "15 0.15", "19 0.15", "2 -0.53", "23 0.15", "24 0.45", "3 -0.57", "4 0.03", "5 -0.17", "6 -0.12", "7 0.08", "8 -0.15", "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 { 0, 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 { "4", "1 2 donor", "1 3 acceptor", "6 1 4 5 6 7 10 rings", "6 4 7 8 11 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }