PC-Compounds ::= { { id { id cid 5320315 }, 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, 31, 32, 33 }, element { o, o, o, o, o, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 8, 12, 21, 9, 28, 15, 30, 10, 7, 9, 10, 11, 13, 14, 12, 13, 15, 22, 15, 23, 16, 17, 18, 24, 19, 25, 20, 26, 20, 27, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 7559, 10, -4 }, { -47309, 10, -4 }, { -31595, 10, -4 }, { -35856, 10, -4 }, { -7284, 10, -4 }, { -11744, 10, -4 }, { -6002, 10, -4 }, { 15888, 10, -4 }, { -25627, 10, -4 }, { -2934, 10, -4 }, { -14134, 10, -4 }, { -33736, 10, -4 }, { 11573, 10, -4 }, { 30272, 10, -4 }, { -28005, 10, -4 }, { 39624, 10, -4 }, { 34594, 10, -4 }, { 53211, 10, -4 }, { 48181, 10, -4 }, { 57489, 10, -4 }, { -54165, 10, -4 }, { -9689, 10, -4 }, { 181, 10, -2 }, { 36683, 10, -4 }, { 27569, 10, -4 }, { 60459, 10, -4 }, { 51517, 10, -4 }, { -24963, 10, -4 }, { 68066, 10, -4 }, { -45144, 10, -4 }, { -52292, 10, -4 }, { -64889, 10, -4 }, { -51102, 10, -4 } }, y { { 805, 10, -3 }, { 1786, 10, -4 }, { -20426, 10, -4 }, { 26905, 10, -4 }, { -29828, 10, -4 }, { -669, 10, -3 }, { 599, 10, -3 }, { -2975, 10, -4 }, { -819, 10, -3 }, { -18413, 10, -4 }, { 17274, 10, -4 }, { 3115, 10, -4 }, { -15668, 10, -4 }, { 365, 10, -4 }, { 15819, 10, -4 }, { -8606, 10, -4 }, { 12513, 10, -4 }, { -545, 10, -3 }, { 15669, 10, -4 }, { 6687, 10, -4 }, { 2073, 10, -4 }, { 2718, 10, -3 }, { -24258, 10, -4 }, { -18062, 10, -4 }, { 19663, 10, -4 }, { -12419, 10, -4 }, { 25111, 10, -4 }, { -27446, 10, -4 }, { 9148, 10, -4 }, { 24077, 10, -4 }, { 1149, 10, -3 }, { 1247, 10, -4 }, { -637, 10, -3 } }, z { { -927, 10, -4 }, { -23, 10, -2 }, { -163, 10, -4 }, { -3722, 10, -4 }, { 1276, 10, -4 }, { -502, 10, -4 }, { -1224, 10, -4 }, { 226, 10, -4 }, { -857, 10, -4 }, { 626, 10, -4 }, { -231, 10, -3 }, { -1939, 10, -4 }, { 937, 10, -4 }, { 397, 10, -4 }, { -2665, 10, -4 }, { -4822, 10, -4 }, { 5779, 10, -4 }, { -466, 10, -3 }, { 5939, 10, -4 }, { 72, 10, -3 }, { 10193, 10, -4 }, { -2876, 10, -4 }, { 1962, 10, -4 }, { -93, 10, -2 }, { 9991, 10, -4 }, { -8768, 10, -4 }, { 10143, 10, -4 }, { 633, 10, -4 }, { 837, 10, -4 }, { -4286, 10, -4 }, { 15448, 10, -4 }, { 8231, 10, -4 }, { 16448, 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 "00512E7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75473, 10, -3 } }, { 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 { "10319926 262 18339623639079927362", "10411042 1 17689153838918189787", "10493431 412 18412550899190905579", "10498660 4 18336259038155622404", "10608611 8 18341890844582710312", "10646746 165 18410291411290866772", "11578080 2 16807560661564956135", "11595378 159 17603851292036568784", "12107183 9 17685765831707532056", "12173636 292 18409724054157661710", "12236239 1 17385443219831120436", "12390115 104 18199200502985526313", "12403259 415 18412259523903711936", "12596602 18 16588026844156286080", "12788726 201 16955089051946383770", "12916748 109 18408608050066549664", "13081056 2 18413107251663356708", "13140716 1 18192439782443455073", "13544592 145 18342466902818679814", "14341114 176 18411986857957503992", "14787075 74 18272365395410613289", "14790565 3 18411707556044776401", "15042514 8 18191310575201304571", "15196674 1 18337952290330464676", "18186145 218 18201441354958650840", "19784866 170 18335424534979148177", "200 152 16988561303619401118", "20510252 161 18342457062362639976", "20645477 56 18410292536303305356", "20645477 70 17274831216770011254", "21033648 29 18340193137957187080", "21065198 57 18411697734118468002", "21236236 1 18342175626547569519", "21267235 1 18408613555934976822", "21279426 13 18196936574442069094", "221357 26 18131628967727941912", "22224240 67 18410863166280868131", "23175994 123 17346884463726178344", "23227448 37 18341047531658640252", "23402539 116 18341044211337930942", "23559900 14 18343301483852294606", "3004659 81 18335425609365050694", "335352 9 18411419509941474878", "350125 39 18409453600294457093", "3545911 37 18413390938949086460", "4214541 1 18411417306802742604", "474 4 16879355726359951084", "474229 33 18409449189436474875", "495365 180 17346305034600225762", "5104073 3 18189619332838080865", "542803 24 17346600768087715024", "59755656 215 18338238167506508630", "633830 44 18200024032683160908", "69090 78 18343298189095660934", "77779 3 18412262839955658820", "9709674 26 18341898523942401550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 1167, 10, -2 }, { 231, 10, -2 }, { 72, 10, -2 }, { 574, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -353, 10, -2 }, { -92, 10, -2 }, { -126, 10, -2 }, { 3, 10, -2 }, { -6, 10, -2 }, { -8, 10, -2 }, { 71, 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 { 895866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 214, 10, 0 } } } } }, 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 } } } } }, 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 0.47", "11 -0.15", "12 0.08", "13 -0.14", "14 0.03", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.15", "3 -0.53", "30 0.45", "4 -0.53", "5 -0.57", "6 0.09", "7 0.08", "8 0.05", "9 0.08" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 6 7 8 10 13 rings", "6 14 16 17 18 19 20 rings", "6 6 7 9 11 12 15 rings" } } }, count { heavy-atom 21, 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 12 } } }