PC-Compounds ::= { { id { id cid 56604868 }, 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 }, element { cl, f, f, f, 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, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 18, 18, 19, 20 }, aid2 { 19, 16, 16, 16, 9, 19, 17, 8, 9, 17, 21, 10, 11, 15, 13, 22, 14, 23, 13, 14, 16, 24, 25, 18, 26, 20, 27, 20, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 17, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 43738, 10, -4 }, { -5029, 10, -3 }, { -48632, 10, -4 }, { -4291, 10, -3 }, { 27635, 10, -4 }, { 17876, 10, -4 }, { 11496, 10, -4 }, { -2383, 10, -4 }, { 22073, 10, -4 }, { -11904, 10, -4 }, { -5849, 10, -4 }, { -2835, 10, -3 }, { -24887, 10, -4 }, { -18831, 10, -4 }, { 25371, 10, -4 }, { -4224, 10, -3 }, { 15195, 10, -4 }, { 34996, 10, -4 }, { 3695, 10, -3 }, { 40946, 10, -4 }, { 12088, 10, -4 }, { -938, 10, -3 }, { 1378, 10, -4 }, { -32153, 10, -4 }, { -21443, 10, -4 }, { 20666, 10, -4 }, { 3785, 10, -3 }, { 48463, 10, -4 } }, y { { 1287, 10, -3 }, { 4468, 10, -4 }, { 191, 10, -4 }, { 19686, 10, -4 }, { 494, 10, -4 }, { -33606, 10, -4 }, { -12899, 10, -4 }, { -7917, 10, -4 }, { -1816, 10, -4 }, { -9035, 10, -4 }, { -2148, 10, -4 }, { 1388, 10, -4 }, { -4382, 10, -4 }, { 2506, 10, -4 }, { 5159, 10, -4 }, { 6334, 10, -4 }, { -24529, 10, -4 }, { 15145, 10, -4 }, { 10275, 10, -4 }, { 17816, 10, -4 }, { -16897, 10, -4 }, { -13502, 10, -4 }, { -1237, 10, -4 }, { -535, 10, -3 }, { 6969, 10, -4 }, { 303, 10, -3 }, { 2084, 10, -3 }, { 25589, 10, -4 } }, z { { 22691, 10, -4 }, { -8438, 10, -4 }, { 12815, 10, -4 }, { 5228, 10, -4 }, { 659, 10, -3 }, { 9098, 10, -4 }, { -621, 10, -3 }, { -3979, 10, -4 }, { -5514, 10, -4 }, { -14113, 10, -4 }, { 8238, 10, -4 }, { 188, 10, -4 }, { -1203, 10, -3 }, { 10323, 10, -4 }, { -17022, 10, -4 }, { 2425, 10, -4 }, { 2378, 10, -4 }, { -16047, 10, -4 }, { 7149, 10, -4 }, { -3768, 10, -4 }, { -16452, 10, -4 }, { -23694, 10, -4 }, { 163, 10, -2 }, { -2005, 10, -3 }, { 19881, 10, -4 }, { -26561, 10, -4 }, { -24841, 10, -4 }, { -2905, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035FB8C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 40702, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10498660 4 17418095420820301977", "11543360 7 15339120164635049221", "11640471 11 18343012315871907862", "12251169 10 15864352497215722188", "12363563 72 10375604676368787788", "12403259 327 16153427272485823928", "12633257 1 16950275230750981240", "12670546 177 16343698854984235773", "12707595 3 11024110945135411366", "12788726 201 17542225005430019902", "13675066 3 13262395587746307885", "14178342 30 18335979873628606762", "14251764 30 15937516067387443266", "14289901 80 18261122850615125315", "14366163 111 16988571194760421977", "15342168 16 18187654664283156812", "17804303 29 14201663231264842522", "17868525 174 17613718120094238401", "1813 80 8430325644870339234", "18186145 218 17418104220986608916", "18222031 100 10737279160469339040", "19377110 9 18409449215612636315", "193927 3 11241970356500999821", "19765921 60 18272086123451711586", "19784866 34 18341893025692737152", "204376 136 18261396697181434854", "20871999 31 16056591114632443077", "212916 134 18339633551252594112", "21864079 5 17632297809662568721", "2255824 54 18264494987921092222", "22646028 28 11097852999324033405", "23227448 37 17488452160474917117", "23557571 272 16772384234996478406", "23559900 14 18042692702030648267", "2838139 119 16700029777821374752", "32948 21 12679193656770512179", "3472631 163 17774431806360092184", "4028521 119 17489593380424434172", "42 15 14129054824540049749", "4340502 62 18334579049229576227", "474 4 18335703862066132844", "495365 180 18261957345106433523", "5104073 3 18266186041779217257", "59755656 520 18340206388168353950", "633830 44 18340771528570511238", "7364860 26 18200314304090802478", "7808743 9 18121788485099847484", "960060 61 12967131605320219329", "9981440 41 17413858058385071746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38168, 10, -2 }, { 959, 10, -2 }, { 218, 10, -2 }, { 17, 10, -1 }, { 649, 10, -2 }, { 167, 10, -2 }, { 6, 10, -2 }, { -67, 10, -1 }, { 161, 10, -2 }, { -146, 10, -2 }, { 65, 10, -2 }, { -147, 10, -2 }, { -35, 10, -2 }, { -48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 813992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 14, 6, 3, 12, 19, 8, 16, 11, 5, 4, 7, 13, 18, 15, 10, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 1.16", "17 0.36", "18 -0.15", "19 0.49", "2 -0.34", "20 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.62", "6 -0.56", "7 0.49", "8 -0.14", "9 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 5 acceptor", "1 6 acceptor", "6 5 9 15 18 19 20 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }