PC-Compounds ::= { { id { id cid 11821800 }, 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, 30 }, element { o, o, o, o, o, 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 }, isotope { { aid 24, value 2 }, { aid 25, value 2 }, { aid 26, value 2 }, { aid 27, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 11, 28, 9, 15, 29, 20, 30, 8, 9, 11, 9, 10, 12, 13, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, 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, 26, 27, 28, 29, 30 }, conformers { { x { { -12047, 10, -4 }, { -23782, 10, -4 }, { 85, 10, -3 }, { -57525, 10, -4 }, { 62321, 10, -4 }, { -1728, 10, -3 }, { 6568, 10, -4 }, { -21108, 10, -4 }, { -2925, 10, -4 }, { 21155, 10, -4 }, { -26961, 10, -4 }, { 1299, 10, -4 }, { -34636, 10, -4 }, { -40486, 10, -4 }, { -44317, 10, -4 }, { 27929, 10, -4 }, { 28268, 10, -4 }, { 41752, 10, -4 }, { 42091, 10, -4 }, { 48833, 10, -4 }, { 7221, 10, -4 }, { -37643, 10, -4 }, { -48024, 10, -4 }, { 22551, 10, -4 }, { 23155, 10, -4 }, { 46949, 10, -4 }, { 47492, 10, -4 }, { -14166, 10, -4 }, { -62813, 10, -4 }, { 65571, 10, -4 } }, y { { 20341, 10, -4 }, { -26682, 10, -4 }, { -18367, 10, -4 }, { 6717, 10, -4 }, { -2753, 10, -4 }, { -3359, 10, -4 }, { 4744, 10, -4 }, { 10049, 10, -4 }, { -6727, 10, -4 }, { 278, 10, -3 }, { -13435, 10, -4 }, { 17081, 10, -4 }, { 1346, 10, -3 }, { -9999, 10, -4 }, { 3419, 10, -4 }, { 1706, 10, -4 }, { 1988, 10, -4 }, { -153, 10, -4 }, { 13, 10, -3 }, { -94, 10, -3 }, { 2615, 10, -3 }, { 23907, 10, -4 }, { -17838, 10, -4 }, { 2291, 10, -4 }, { 2794, 10, -4 }, { -982, 10, -4 }, { -47, 10, -3 }, { -27885, 10, -4 }, { -1446, 10, -4 }, { -3064, 10, -4 } }, z { { -211, 10, -4 }, { -24, 10, -4 }, { -669, 10, -4 }, { 43, 10, -3 }, { 42, 10, -3 }, { -112, 10, -4 }, { -275, 10, -4 }, { -73, 10, -4 }, { -335, 10, -4 }, { -89, 10, -4 }, { 21, 10, -4 }, { -207, 10, -4 }, { 1, 10, -2 }, { 199, 10, -4 }, { 238, 10, -4 }, { 12075, 10, -4 }, { -12081, 10, -4 }, { 12247, 10, -4 }, { -11909, 10, -4 }, { 255, 10, -4 }, { -114, 10, -4 }, { 132, 10, -4 }, { 307, 10, -4 }, { 21508, 10, -4 }, { -21644, 10, -4 }, { 21753, 10, -4 }, { -2132, 10, -3 }, { 45, 10, -4 }, { 511, 10, -4 }, { -8743, 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 "00B462E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622168, 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 { 40625, 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 { "10 15 17774426271154141274", "10062212 137 18260546766319533095", "11045977 3 18131344241408091648", "11132069 177 18413108364012218701", "11315181 36 17918278662222258456", "11646440 116 18131361821442256065", "12011746 2 18413101750121422061", "12107183 9 17247784157917638928", "12236239 1 17749108889962795020", "12390115 104 18057052311358123849", "12403814 3 17458060444044930277", "13140716 1 18267024032532126953", "13288520 33 18411138038916761788", "13675066 3 17988640843341662834", "13760787 19 17676206891968639347", "13760787 5 17458341965743957079", "13862211 1 18410571821174015559", "14386348 63 17846502534650078246", "15042514 8 18337675347167295739", "15099037 51 18411138043739288933", "15196674 1 18338799034458728781", "15375358 24 17988926673399407055", "16752209 62 18334566949662741683", "16945 1 18410856564536260501", "17804303 29 18340768234230536817", "1813 80 16950567623714218214", "18186145 218 15864349198791673320", "19141452 34 17775285001787184967", "200 152 16443060591251956900", "20028762 73 17986112027429941135", "20279233 1 17775290469116833830", "20645477 70 16414924041631637204", "21033648 29 16916774159134614128", "21267235 1 18337114557413287931", "21279426 13 18055356838082626957", "2297311 6 18343028778682110636", "23175994 123 17203612600900008745", "23366157 5 17826511359815201260", "23402539 116 18342451560435661327", "23536379 177 16009027263785582949", "23557571 272 18202005387355061612", "23559900 14 18343024419543545372", "26918003 58 16988844990493849714", "3004659 81 18335143047566376678", "335352 9 18410573998790915829", "34934 24 18412259519719326127", "3545911 37 18411700963148020998", "5104073 3 18339366391365094777", "5385378 56 18268438928204212859", "542803 24 17603587434830596236", "559249 180 18041835104546153930", "59755656 215 18340209588024633694", "67856867 119 18116718602830234068", "69090 78 17346874563515142806", "77492 1 17676488345971484724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1131, 10, -2 }, { 169, 10, -2 }, { 91, 10, -2 }, { 474, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { 26, 10, -2 }, { -19, 10, -2 }, { -188, 10, -2 }, { 2, 10, -2 }, { 11, 10, -1 }, { -3, 10, -2 }, { -3, 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 { 856778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2014, 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, 2, 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 { "30", "1 -0.16", "10 0.03", "11 0.08", "12 -0.07", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 -0.01", "8 0.08", "9 0.47" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 9 12 rings", "6 10 16 17 18 19 20 rings", "6 6 8 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 4, covalent-unit 1, tautomers 24 } } }