PC-Compounds ::= { { id { id cid 756156 }, 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 { cl, cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 19, 8, 9, 5, 8, 9, 8, 10, 11, 9, 12, 13, 14, 15, 20, 16, 21, 17, 22, 18, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 { { -37196, 10, -4 }, { 64227, 10, -4 }, { -1507, 10, -4 }, { -10304, 10, -4 }, { 346, 10, -3 }, { -25192, 10, -4 }, { 21693, 10, -4 }, { -12747, 10, -4 }, { 8093, 10, -4 }, { -36937, 10, -4 }, { -25566, 10, -4 }, { 24257, 10, -4 }, { 32282, 10, -4 }, { -48836, 10, -4 }, { -37466, 10, -4 }, { 37408, 10, -4 }, { 45434, 10, -4 }, { -491, 10, -2 }, { 47997, 10, -4 }, { -16704, 10, -4 }, { 16273, 10, -4 }, { 30515, 10, -4 }, { -57996, 10, -4 }, { -3768, 10, -3 }, { 3926, 10, -3 }, { 53587, 10, -4 }, { -58365, 10, -4 } }, y { { -21455, 10, -4 }, { 11441, 10, -4 }, { 1735, 10, -4 }, { -18439, 10, -4 }, { -19727, 10, -4 }, { 1303, 10, -4 }, { -3092, 10, -4 }, { -5751, 10, -4 }, { -7738, 10, -4 }, { -4834, 10, -4 }, { 14798, 10, -4 }, { 10372, 10, -4 }, { -12064, 10, -4 }, { 24, 10, -2 }, { 22032, 10, -4 }, { 14865, 10, -4 }, { -7572, 10, -4 }, { 15834, 10, -4 }, { 5893, 10, -4 }, { 19921, 10, -4 }, { 17659, 10, -4 }, { -22602, 10, -4 }, { -2274, 10, -4 }, { 32486, 10, -4 }, { 25385, 10, -4 }, { -14674, 10, -4 }, { 21466, 10, -4 } }, z { { -8264, 10, -4 }, { -3177, 10, -4 }, { 368, 10, -4 }, { 4377, 10, -4 }, { 4257, 10, -4 }, { 1086, 10, -4 }, { 663, 10, -4 }, { 2067, 10, -4 }, { 1889, 10, -4 }, { -348, 10, -3 }, { 4827, 10, -4 }, { -1922, 10, -4 }, { 2062, 10, -4 }, { -4287, 10, -4 }, { 4018, 10, -4 }, { -311, 10, -3 }, { 875, 10, -4 }, { -538, 10, -4 }, { -1711, 10, -4 }, { 8508, 10, -4 }, { -3073, 10, -4 }, { 4079, 10, -4 }, { -7814, 10, -4 }, { 6956, 10, -4 }, { -5126, 10, -4 }, { 1988, 10, -4 }, { -116, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000B89BC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 425117, 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 { 15223, 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 18334574625154421421", "10411042 1 17762338420027756363", "10595046 47 18411979191224440526", "11089746 13 18409727396386256368", "12107183 9 17761771767347218042", "12236239 1 18335136479490216627", "12390115 104 17845106073690407377", "12403259 415 17917706946071651232", "12507557 5 17530971301828994149", "12596602 18 17095243631081163520", "12916748 109 18410300198182037691", "13073987 5 18334857229644500514", "13167823 11 18411415111573573830", "13583140 156 16515685584565622633", "14251764 18 18259979397709609424", "14528608 73 18412262852676985108", "15183329 4 18340775849761317230", "15196674 1 18410012122067517768", "17834072 33 18412261757349450790", "200 152 18060136561189176811", "20281389 69 17967811652806868180", "20300324 65 18272931639730447181", "20645477 70 17274835606195010774", "21033648 29 16226316071354500181", "21267235 1 18410301323616664291", "23402539 116 18413102887749549084", "23402655 69 18413387631439075350", "23557571 272 18059862795916029103", "23559900 14 18201431527978883120", "245318 6 17171820364350024804", "26918003 58 11530477839610388766", "2916195 48 18272363222400073336", "300161 21 18408317787676409132", "3004659 81 18336831893136870086", "335352 9 18335986394507008502", "34797466 226 17489874872807912996", "351380 180 18412262839512735524", "3545911 37 18411702092676895076", "4073 2 18113905996209343818", "4214541 1 18411981360061482173", "441001 317 18413389851620844656", "474 4 18040438801755960717", "4990 188 18131637768247410646", "5104073 3 18333730217414624578", "542803 24 18410291406505347436", "59755656 520 17603302665419323939", "6328613 192 18115316695677438460", "633830 44 18334011661931405166", "77779 3 18411982455309830142", "83771 10 10087638191249634026", "9709674 26 18412270549058530014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37892, 10, -2 }, { 1313, 10, -2 }, { 216, 10, -2 }, { 72, 10, -2 }, { 868, 10, -2 }, { 14, 10, -2 }, { 4, 10, -2 }, { -511, 10, -2 }, { 197, 10, -2 }, { -167, 10, -2 }, { -4, 10, -2 }, { -17, 10, -2 }, { 6, 10, -2 }, { -94, 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 { 820856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2104, 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 "2012.02.08" }, value ivec { 2, 3, 5, 4, 1, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.28", "4 -0.34", "5 -0.34", "6 0.05", "7 0.05", "8 0.43", "9 0.43" } }, { 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 { "3", "5 3 4 5 8 9 rings", "6 6 10 11 14 15 18 rings", "6 7 12 13 16 17 19 rings" } } }, count { heavy-atom 19, 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 } } }