KEGG_ID	Er	E0_QC	Er_std	E0_QC_std	method	basis	disp	imp_solv	GO_MC	KEGG_ID_2	MC	MC_short	rxn_param	category	E0p_QC_pH7_mM	E0p_QC_regpH7_pH7_mM	E0p_QC_regpH7_pH0_I25_mM	E0p_QC_regpH7_pH1_I25_mM	E0p_QC_regpH7_pH2_I25_mM	E0p_QC_regpH7_pH3_I25_mM	E0p_QC_regpH7_pH4_I25_mM	E0p_QC_regpH7_pH5_I25_mM	E0p_QC_regpH7_pH6_I25_mM	E0p_QC_regpH7_pH8_I25_mM	E0p_QC_regpH7_pH9_I25_mM	E0p_QC_regpH7_pH10_I25_mM	E0p_QC_regpH7_pH0_mM	E0p_QC_regpH7_pH1_mM	E0p_QC_regpH7_pH2_mM	E0p_QC_regpH7_pH3_mM	E0p_QC_regpH7_pH4_mM	E0p_QC_regpH7_pH5_mM	E0p_QC_regpH7_pH6_mM	E0p_QC_regpH7_pH8_mM	E0p_QC_regpH7_pH9_mM	E0p_QC_regpH7_pH10_mM	E0p_QC_regpH7_pH11_mM	E0p_QC_regpH7_pH12_mM	E0p_QC_regpH7_pH13_mM	E0p_QC_regpH7_pH14_mM
R00008 + C00282 = R00004 + C00001	-3.45262273062	74.8599386762	0.478676913049	-10.3786967626	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00008 = R00004 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(O)=O = O=CC(=O)O	1	-461.445219895	-536.842368089	15.2602937561	-50.141128679	-126.14089432	-198.992634456	-274.337335899	-359.867555365	-448.188421028	-625.530286802	-714.221609471	-802.913272604	15.2602937561	-50.141128679	-126.14089432	-198.992634456	-274.337335899	-359.867555365	-448.188421028	-625.530286802	-714.221609471	-802.913272604	-891.604969783	-980.296670367	-1068.98837129	-1157.68007225
R00004 + C00282 = R00005 + C00001	-2.8940298397	62.7484996858	0.278614350759	-6.04093028387	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00004 = R00005 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)O = O=CC=O	1	-480.932150257	-543.360118307	8.65172193698	-51.0076705103	-114.506625777	-191.060713813	-277.553976616	-366.003623114	-454.670865742	-632.051574404	-720.74325088	-809.434949393	8.65172193698	-51.0076705103	-114.506625777	-191.060713813	-277.553976616	-366.003623114	-454.670865742	-632.051574404	-720.74325088	-809.434949393	-898.126650111	-986.818351049	-1075.51005201	-1164.20175297
R00009 + C00282 = R00002 + C00001	-2.76459867432	59.9421666865	0.787599836682	-17.076779039	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00009 = R00002 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CO = O=CCO	1	-456.54352175	-535.202908023	-10.3347001615	-69.5278578387	-129.291557881	-193.480739736	-271.209852661	-358.041574922	-446.5315546	-623.892572457	-712.584069749	-801.275750344	-10.3347001615	-69.5278578387	-129.291557881	-193.480739736	-271.209852661	-358.041574922	-446.5315546	-623.892572457	-712.584069749	-801.275750344	-889.96744927	-978.659150028	-1067.35085097	-1156.04255193
R00007 + C00282 = R00001 + C00001	-1.78319830607	38.6633948321	0.111103302573	-2.40894736156	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00007 = R00001 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)O = CC=O	1	-448.00284651	-532.346327388	-37.3102145031	-96.4444200409	-155.636094527	-215.385742516	-279.484393445	-357.068835213	-443.861000448	-621.017207326	-709.706824328	-798.398316875	-37.3102145031	-96.4444200409	-155.636094527	-215.385742516	-279.484393445	-357.068835213	-443.861000448	-621.017207326	-709.706824328	-798.398316875	-887.089996996	-975.781695874	-1064.47339663	-1153.16509757
R00039 + C00282 = R00029 + C00001	-3.29437412459	71.4287844881	0.351900776008	-7.62993022044	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00039 = R00029 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(O)=O = O=CC(=O)C(=O)O	1	-485.851237169	-545.005394356	28.5726928677	-34.1243594691	-107.417562898	-191.102724297	-279.021798147	-367.631116583	-456.314523375	-633.697012315	-722.388704977	-811.080405109	28.5726928677	-34.1243594691	-107.417562898	-191.102724297	-279.021798147	-367.631116583	-456.314523375	-633.697012315	-722.388704977	-811.080405109	-899.772105988	-988.463806943	-1077.1555079	-1165.84720887
R00021 + C00282 = R00015 + C00001	-3.0690161305	66.5425611923	0.597458687534	-12.954129136	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00021 = R00015 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)O = O=CC(O)C(=O)O	1	-438.781990705	-529.262248274	-7.35796661265	-67.7196111478	-134.296613086	-206.443317729	-275.115992527	-353.767661935	-440.75506933	-617.934768588	-706.618825271	-795.252822307	-7.35796661265	-67.7196111478	-134.296613086	-206.443317729	-275.115992527	-353.767661935	-440.75506933	-617.934768588	-706.618825271	-795.252822307	-883.398377318	-968.487668405	-1050.7778806	-1137.46405184
R00029 + C00282 = R00019 + C00001	-2.52285465251	54.7006607184	0.533642084802	-11.5704543648	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00029 = R00019 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)O = O=CC(=O)C=O	1	-503.170311533	-550.798066604	15.2830237251	-45.3736958799	-114.165183175	-196.901897096	-284.812651812	-373.423580707	-462.107176445	-639.489686483	-728.181379337	-816.873079489	15.2830237251	-45.3736958799	-114.165183175	-196.901897096	-284.812651812	-373.423580707	-462.107176445	-639.489686483	-728.181379337	-816.873079489	-905.56478037	-994.256481325	-1082.94818229	-1171.63988325
R00022 + C00282 = R00023 + C00001	-2.15071284122	46.6318633587	0.427561593331	-9.27041184455	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00022 = R00023 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)O = O=CCC(=O)O	1	-439.530224339	-529.512508312	-27.3903034616	-87.2740246697	-152.059468356	-227.96135408	-300.501611567	-366.616382716	-443.107067811	-617.95077291	-706.616845669	-795.305980923	-27.3903034616	-87.2740246697	-152.059468356	-227.96135408	-300.501611567	-366.616382716	-443.107067811	-617.95077291	-706.616845669	-795.305980923	-883.997425285	-972.689100588	-1061.38079898	-1150.07249969
R00026 + C00282 = R00027 + C00001	-2.88959000194	62.6522349015	0.56513824633	-12.2533557138	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00026 = R00027 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CO = O=CC(=O)CO	1	-482.210922288	-543.787826341	9.40072384574	-50.3085527516	-114.142935267	-191.28937792	-277.958249474	-366.428971178	-455.098363116	-632.479256489	-721.170460183	-809.857410523	9.40072384574	-50.3085527516	-114.142935267	-191.28937792	-277.958249474	-366.428971178	-455.098363116	-632.479256489	-721.170460183	-809.857410523	-898.501723703	-986.72892687	-1071.5170659	-1143.68546949
R00015 + C00282 = R00020 + C00001	-4.03779742526	87.5477256643	0.417431107209	-9.05076213829	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00015 = R00020 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)O = O=CC(O)C=O	1	-440.10090623	-529.703383013	3.86386228545	-55.4646031797	-116.443371927	-186.500100942	-270.102980003	-358.090167041	-446.080266021	-599.77793541	-660.598650414	-718.375224137	3.86386228545	-55.4646031797	-116.443371927	-186.500100942	-270.102980003	-358.090167041	-446.080266021	-599.77793541	-660.598650414	-718.375224137	-768.265011322	-809.944751803	-860.826501008	-918.660479033
R00017 + C00282 = R00014 + C00001	-2.35740749656	51.1134272109	0.423343019289	-9.17894451138	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00017 = R00014 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CO = O=CC(O)CO	1	-468.623302602	-539.243205433	-11.1255938932	-70.337515397	-130.277534261	-195.543838782	-274.812810994	-362.032543515	-450.567321216	-627.933139464	-716.622822219	-805.295942553	-11.1255938932	-70.337515397	-130.277534261	-195.543838782	-274.812810994	-362.032543515	-450.567321216	-627.933139464	-716.622822219	-805.295942553	-893.805546976	-980.970893332	-1064.26238008	-1149.56326618
R00012 + C00282 = R00036 + C00001	-3.63531479256	78.8210770981	0.465673451057	-10.0967550495	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00012 = R00036 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)O = CC(=O)C=O	1	-455.399694466	-534.820334657	7.7628339096	-51.6227752018	-113.078547542	-184.759139986	-269.30088641	-357.493083547	-446.133748474	-623.511524029	-712.203173832	-800.894869678	7.7628339096	-51.6227752018	-113.078547542	-184.759139986	-269.30088641	-357.493083547	-446.133748474	-623.511524029	-712.203173832	-800.894869678	-889.586570129	-978.27827104	-1066.969972	-1155.66167296
R00025 + C00282 = R00037 + C00001	-1.50068098258	32.5378400982	0.584654626424	-12.6765108428	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00025 = R00037 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)O = CC(O)C=O	1	-476.560257623	-541.89786111	-24.4156807624	-83.5802844172	-143.070426968	-205.350358754	-279.319329913	-364.906687314	-453.242316521	-630.585940829	-719.277279611	-807.968944354	-24.4156807624	-83.5802844172	-143.070426968	-205.350358754	-279.319329913	-364.906687314	-453.242316521	-630.585940829	-719.277279611	-807.968944354	-896.660641695	-985.352342295	-1074.04404322	-1162.73574418
R00023 + C00282 = R00011 + C00001	-2.14081452862	46.4172476505	0.210781020779	-4.57016463158	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00023 = R00011 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)O = O=CCC=O	1	-655.736923701	-601.826681742	108.711548852	19.9813377253	-69.0892346361	-161.057490641	-264.873345297	-379.906983081	-495.651675406	-694.936354444	-784.166683205	-872.913512525	108.711548852	19.9813377253	-69.0892346361	-161.057490641	-264.873345297	-379.906983081	-495.651675406	-694.936354444	-784.166683205	-872.913512525	-961.610739381	-1050.30299306	-1138.9947493	-1227.68645579
R00030 + C00282 = R00035 + C00001	-1.94550656748	42.1825706718	0.714495889604	-15.4917356029	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00030 = R00035 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCO = O=CCCO	1	-454.511287748	-534.52319124	-29.4487536426	-88.5905615994	-147.857601278	-208.300553723	-276.157316363	-358.146333842	-445.926325534	-623.205370036	-711.896118394	-800.587724092	-29.4487536426	-88.5905615994	-147.857601278	-208.300553723	-276.157316363	-358.146333842	-445.926325534	-623.205370036	-711.896118394	-800.587724092	-889.279415528	-977.971115538	-1066.6628164	-1155.35451736
R00013 + C00282 = R00034 + C00001	-2.03351844291	44.0908485551	0.545882171798	-11.835844543	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00013 = R00034 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)O = CCC=O	1	-436.394530877	-528.4637199	-39.6213876084	-98.7531379385	-157.920368783	-217.435951249	-279.907732064	-354.337259249	-440.104698027	-617.121673898	-705.80999528	-794.501358236	-39.6213876084	-98.7531379385	-157.920368783	-217.435951249	-279.907732064	-354.337259249	-440.104698027	-617.121673898	-705.80999528	-794.501358236	-883.193025397	-971.884722979	-1060.5764236	-1149.26812453
R00068 + C00282 = R00071 + C00001	-2.52299250693	54.7036496861	0.685109029656	-14.8545682368	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00068 = R00071 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(=O)C(O)=O = O=CC(=O)C(=O)C(=O)O	1	-507.60192119	-552.280297221	26.4249944664	-35.840911409	-110.981160856	-197.70421969	-286.22372915	-374.898726508	-463.588762681	-640.971981542	-729.66368084	-818.355381636	26.4249944664	-35.840911409	-110.981160856	-197.70421969	-286.22372915	-374.898726508	-463.588762681	-640.971981542	-729.66368084	-818.355381636	-907.047082582	-995.738783543	-1084.4304845	-1173.12218547
R00095 + C00282 = R00107 + C00001	-3.86544425531	83.810755616	0.815357632007	-17.6786249449	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00095 = R00107 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)O = O=CC(=O)C(O)C(=O)O	1	-469.613083784	-539.574255342	30.4452117956	-30.0046902716	-98.6355723899	-184.132383375	-273.430005633	-362.225417722	-450.923860492	-627.848998898	-712.942935526	-784.751795718	30.4452117956	-30.0046902716	-98.6355723899	-184.132383375	-273.430005633	-362.225417722	-450.923860492	-627.848998898	-712.942935526	-784.751795718	-839.326603381	-896.670015262	-979.448508217	-1067.62107083
R00095 + C00282 = R00051 + C00001	-3.15044199853	68.3080409343	0.755158153408	-16.3733768403	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00095 = R00051 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(=O)O	1	-470.131108725	-539.74751799	14.827408828	-45.0108414543	-109.596232124	-187.749913806	-274.666891732	-363.159075166	-451.759123241	-622.946418393	-691.967619696	-748.803008589	14.827408828	-45.0108414543	-109.596232124	-187.749913806	-274.666891732	-363.159075166	-451.759123241	-622.946418393	-691.967619696	-748.803008589	-793.325374004	-846.750191958	-928.978546448	-1017.09374864
R00098 + C00282 = R00048 + C00001	-2.45876604352	53.3110882937	0.483016071643	-10.472778616	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00098 = R00048 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)O = O=CC(O)C(O)C(=O)O	1	-439.300491807	-529.435670183	-20.1272351646	-79.521150655	-140.81169289	-207.147289294	-275.207241545	-353.91958533	-440.92623484	-618.108414377	-706.792439502	-795.426110409	-20.1272351646	-79.521150655	-140.81169289	-207.147289294	-275.207241545	-353.91958533	-440.92623484	-618.108414377	-706.792439502	-795.426110409	-883.587277058	-969.465392237	-1055.03795334	-1143.06304366
R00071 + C00282 = R00044 + C00001	-3.75768038389	81.4742139663	0.808947009334	-17.5396295041	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00071 = R00044 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)O = O=CC(=O)C(=O)C=O	1	-480.240020523	-543.128623216	26.7329489092	-34.4080286521	-105.047480615	-189.012829373	-277.120067157	-365.75183144	-454.437523317	-631.820264071	-720.511959022	-809.203659384	26.7329489092	-34.4080286521	-105.047480615	-189.012829373	-277.120067157	-365.75183144	-454.437523317	-631.820264071	-720.511959022	-809.203659384	-897.895360286	-986.587061242	-1075.2787622	-1163.97046317
R00065 + C00282 = R00093 + C00001	-1.19685074736	25.950177747	0.482134946423	-10.453674015	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00065 = R00093 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)O = O=CCC(=O)C(=O)O	1	-494.005571726	-547.732756483	-14.4785331879	-73.9370869307	-135.612657242	-205.315927454	-287.64180156	-375.390349806	-463.453065838	-618.939691287	-680.248311492	-739.616039477	-14.4785331879	-73.9370869307	-135.612657242	-205.315927454	-287.64180156	-375.390349806	-463.453065838	-618.939691287	-680.248311492	-739.616039477	-798.768081317	-857.898308598	-917.026351929	-976.15417684
R00103 + C00282 = R00089 + C00001	-3.17942967252	68.9365531316	0.264085256151	-5.72590972804	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00103 = R00089 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CO = O=CC(=O)C(=O)CO	1	-485.682415992	-544.948929113	17.9205474162	-42.4131552112	-109.758052923	-191.293174752	-278.989291893	-367.577052862	-456.258309727	-633.640154928	-722.328139407	-810.982867213	17.9205474162	-42.4131552112	-109.758052923	-191.293174752	-278.989291893	-367.577052862	-456.258309727	-633.640154928	-722.328139407	-810.982867213	-899.313436987	-985.070360024	-1064.00004666	-1146.39143797
R00107 + C00282 = R00062 + C00001	-2.92962574508	63.520291886	0.850397297591	-18.438356726	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00107 = R00062 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)O = O=CC(=O)C(O)C=O	1	-630.657468159	-593.438412077	109.130988539	20.1443222657	-71.1741475258	-173.277617721	-287.33897518	-401.056485587	-502.353107328	-682.788645578	-774.911258059	-878.735319483	109.130988539	20.1443222657	-71.1741475258	-173.277617721	-287.33897518	-401.056485587	-502.353107328	-682.788645578	-774.911258059	-878.735319483	-992.529459984	-1109.3741966	-1227.4226626	-1345.656487
R00065 + C00282 = R00040 + C00001	-3.70121669867	80.2499655216	0.263602754789	-5.71544810927	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00065 = R00040 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)O = O=CC(=O)CC(=O)O	1	-466.682909605	-538.594206507	25.0324867605	-34.8626648361	-100.053608173	-181.448568377	-271.879849647	-361.139088372	-449.896475312	-627.280114161	-715.907440264	-803.971918215	25.0324867605	-34.8626648361	-100.053608173	-181.448568377	-271.879849647	-361.139088372	-449.896475312	-627.280114161	-715.907440264	-803.971918215	-887.658006356	-957.837199812	-1018.84919347	-1078.1815616
R00051 + C00282 = R00062 + C00001	-3.18784183064	69.1189459641	0.782973236134	-16.9764648546	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00051 = R00062 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)O = O=CC(=O)C(O)C=O	1	-640.043503823	-596.577738531	121.436202404	31.8378843465	-63.5260768935	-172.972676393	-289.414678182	-403.435417246	-504.830433681	-691.003815186	-799.199162992	-917.996695714	121.436202404	31.8378843465	-63.5260768935	-172.972676393	-289.414678182	-403.435417246	-504.830433681	-691.003815186	-799.199162992	-917.996695714	-1041.84327846	-1162.606609	-1281.20521347	-1399.49639828
R00041 + C00282 = R00106 + C00001	-2.25405253693	48.8724798088	0.465884607688	-10.1013333582	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00041 = R00106 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)O = CC(=O)C(=O)C=O	1	-500.425125859	-549.879890463	7.71594032609	-52.2240785383	-117.490383062	-196.759355293	-283.979088001	-372.513867562	-461.189770384	-638.571433326	-727.263118479	-815.95481786	7.71594032609	-52.2240785383	-117.490383062	-196.759355293	-283.979088001	-372.513867562	-461.189770384	-638.571433326	-727.263118479	-815.95481786	-904.646518665	-993.338219611	-1082.02992057	-1170.72162153
R00094 + C00282 = R00100 + C00001	-3.72994620702	80.8728801579	0.644491171823	-13.9738898121	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00094 = R00100 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CO = O=CC(=O)C(O)CO	1	-462.807579536	-537.298033486	14.7134815064	-44.9459109405	-108.444866204	-184.998954209	-271.49221672	-359.94186029	-448.609073646	-625.986562898	-714.649028138	-803.054056649	14.7134815064	-44.9459109405	-108.444866204	-184.998954209	-271.49221672	-359.94186029	-448.609073646	-625.986562898	-714.649028138	-803.054056649	-889.326783199	-968.845795655	-1050.58545595	-1138.00860693
R00088 + C00282 = R00055 + C00001	-2.137430249	46.3438695298	0.848931640062	-18.4065782666	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00088 = R00055 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)O = O=CCC(O)C(=O)O	1	-428.916852461	-525.962677446	-34.0476592595	-93.2266719013	-152.824410087	-214.518386716	-278.803249874	-352.390780344	-437.669764104	-614.613791703	-703.301426748	-791.992721046	-34.0476592595	-93.2266719013	-152.824410087	-214.518386716	-278.803249874	-352.390780344	-437.669764104	-614.613791703	-703.301426748	-791.992721046	-880.684381341	-969.376078237	-1058.06777879	-1146.75947971
R00088 + C00282 = R00053 + C00001	-2.26564384077	49.1238030373	0.633434874555	-13.7341666218	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00088 = R00053 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)O = O=CC(O)CC(=O)O	1	-438.5484988	-529.184152756	-24.8611287518	-84.0946402449	-144.210396998	-209.34383203	-279.811329008	-355.347832117	-440.866698493	-617.837632215	-706.524557349	-795.206319673	-24.8611287518	-84.0946402449	-144.210396998	-209.34383203	-279.811329008	-355.347832117	-440.866698493	-617.837632215	-706.524557349	-795.206319673	-883.802805742	-971.579637173	-1053.55122447	-1121.38760766
R00050 + C00282 = R00076 + C00001	-3.63237942261	78.7574322599	0.246088607546	-5.33570549324	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00050 = R00076 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CO = O=CC(O)C(=O)CO	1	-449.926149453	-532.989610241	3.61217745935	-55.6906145563	-116.448462805	-185.654415894	-268.692241121	-356.644319438	-445.170794799	-615.235759057	-683.373375965	-743.863362118	3.61217745935	-55.6906145563	-116.448462805	-185.654415894	-268.692241121	-356.644319438	-445.170794799	-615.235759057	-683.373375965	-743.863362118	-809.153187925	-891.51104873	-979.493462694	-1068.11389108
R00048 + C00282 = R00059 + C00001	-2.90161193473	62.9128950493	0.650386399311	-14.1017104292	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00048 = R00059 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)O = O=CC(O)C(O)C=O	1	-464.213280425	-537.768195133	-2.26770803914	-61.5446355297	-122.075540802	-190.327058069	-272.643848994	-360.482266807	-449.085430765	-626.458509887	-715.145154966	-803.787656527	-2.26770803914	-61.5446355297	-122.075540802	-190.327058069	-272.643848994	-360.482266807	-449.085430765	-626.458509887	-715.145154966	-803.787656527	-892.029832871	-978.086323431	-1057.24793063	-1123.15218127
R00084 + C00282 = R00114 + C00001	-2.94976548895	63.9569628198	0.594161411259	-12.8826374271	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00084 = R00114 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CO = O=CC(O)C(O)CO	1	-456.370873966	-535.145162903	-6.4368169727	-65.6526863827	-125.629463894	-191.107624826	-270.645133317	-357.926800461	-446.468588523	-623.834964502	-712.522620196	-801.175560138	-6.4368169727	-65.6526863827	-125.629463894	-191.107624826	-270.645133317	-357.926800461	-446.468588523	-623.834964502	-712.522620196	-801.175560138	-889.498500986	-975.729598347	-1060.05080738	-1147.41035339
R00079 + C00282 = R00073 + C00001	-3.2639738813	70.7696448931	0.785456893598	-17.0303156398	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00079 = R00073 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)O = CC(=O)C(O)C=O	1	-452.066300712	-533.705421869	-2.89078870313	-62.1293406154	-122.315082121	-188.92493599	-269.743228926	-357.291763272	-445.785697437	-616.555145034	-685.277126342	-743.664443685	-2.89078870313	-62.1293406154	-122.315082121	-188.92493599	-269.743228926	-357.291763272	-445.785697437	-616.555145034	-685.277126342	-743.664443685	-791.322713729	-833.508083894	-886.338203813	-944.590181102
R00099 + C00282 = R00074 + C00001	-3.57401969956	77.4920738269	0.814676589468	-17.6638585467	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00099 = R00074 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)O = CC(O)C(=O)C=O	1	-459.980480424	-536.352459939	9.47427244874	-49.9844864954	-112.023189031	-185.378063736	-270.710758535	-359.012666919	-447.664729759	-625.043761441	-713.735399313	-802.426862654	9.47427244874	-49.9844864954	-112.023189031	-185.378063736	-270.710758535	-359.012666919	-447.664729759	-625.043761441	-713.735399313	-802.426862654	-891.116239242	-979.785888087	-1068.33401522	-1156.7907323
R00093 + C00282 = R00054 + C00001	-4.87154228358	105.62502337	0.527137472458	-11.4294210347	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00093 = R00054 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)O = O=CCC(=O)C=O	1	-571.427715708	-573.627968628	115.203064364	26.0069501402	-66.8571774548	-172.300539091	-285.016173929	-387.984245851	-480.192850281	-679.838086277	-795.916238251	-913.932249269	115.203064364	26.0069501402	-66.8571774548	-172.300539091	-285.016173929	-387.984245851	-480.192850281	-679.838086277	-795.916238251	-913.932249269	-1032.16364306	-1150.41682108	-1268.67218001	-1386.92775705
R00043 + C00282 = R00072 + C00001	-3.03769562614	65.8634684507	0.476803486476	-10.338077034	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00043 = R00072 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)O = CC(O)C(O)C=O	1	-447.666930177	-532.2339742	-10.3201112942	-69.4998600693	-129.135899398	-192.474302248	-268.729103416	-355.12954504	-443.56791725	-620.922767431	-709.610773547	-798.268177763	-10.3201112942	-69.4998600693	-129.135899398	-192.474302248	-268.729103416	-355.12954504	-443.56791725	-620.922767431	-709.610773547	-798.268177763	-886.628107703	-972.812842965	-1055.20481047	-1141.18215955
R00040 + C00282 = R00054 + C00001	-2.25538271256	48.9013207429	0.673101092023	-14.5942115323	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00040 = R00054 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)O = O=CCC(=O)C=O	1	-601.174292682	-583.577240009	74.8813230104	-13.8781933595	-103.226947929	-196.978619572	-301.588847248	-403.04622869	-494.560162212	-672.308384809	-761.067830884	-850.387091935	74.8813230104	-13.8781933595	-103.226947929	-196.978619572	-301.588847248	-403.04622869	-494.560162212	-672.308384809	-761.067830884	-850.387091935	-944.084439427	-1051.28865127	-1167.66005987	-1285.7110937
R00058 + C00282 = R00077 + C00001	-1.68871663201	36.614838451	0.415219562543	-9.00281131604	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00058 = R00077 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CO = O=CCC(=O)CO	1	-469.981385701	-539.697440464	-27.206533259	-86.3737573951	-145.889272773	-208.360382732	-282.783203335	-368.483768402	-456.192539659	-609.641335421	-670.598488809	-730.00829615	-27.206533259	-86.3737573951	-145.889272773	-208.360382732	-282.783203335	-368.483768402	-456.192539659	-609.641335421	-670.598488809	-730.00829615	-789.975162326	-855.283920358	-934.605161784	-1021.83704876
R00046 + C00282 = R00113 + C00001	-1.25252768735	27.1573679435	0.590270671962	-12.7982782231	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00046 = R00113 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)O = O=CCCC(=O)O	1	-443.209846344	-530.743223292	-44.0341364233	-103.207911204	-162.780898557	-225.294826822	-293.829132442	-363.297498225	-443.402288695	-619.290969336	-707.968178366	-796.658429162	-44.0341364233	-103.207911204	-162.780898557	-225.294826822	-293.829132442	-363.297498225	-443.402288695	-619.290969336	-707.968178366	-796.658429162	-885.349985098	-974.041671558	-1062.73337107	-1151.42507189
R00109 + C00282 = R00101 + C00001	-3.59301002536	77.9038230204	0.549325327066	-11.9104992077	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00109 = R00101 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCO = O=CC(=O)CCO	1	-456.908174923	-535.324872758	7.84817994054	-51.5494241504	-113.102848228	-185.085140196	-269.780931738	-357.995104478	-446.638060658	-624.016042826	-712.707271643	-801.394735609	7.84817994054	-51.5494241504	-113.102848228	-185.085140196	-269.780931738	-357.995104478	-446.638060658	-624.016042826	-712.707271643	-801.394735609	-890.044191524	-978.320919878	-1063.46711912	-1136.39744176
R00053 + C00282 = R00085 + C00001	-2.26549002323	49.1204679583	0.77873373291	-16.8845437336	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00053 = R00085 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)O = O=CCC(O)C=O	1	-458.795803999	-535.956223853	-19.6558761187	-78.8172466775	-138.276005621	-200.314708154	-273.669582835	-359.002277407	-447.304183539	-624.643728771	-713.332777511	-802.001873135	-19.6558761187	-78.8172466775	-138.276005621	-200.314708154	-273.669582835	-359.002277407	-447.304183539	-624.643728771	-713.332777511	-802.001873135	-890.466523469	-976.808959343	-1048.24169764	-1105.3649429
R00055 + C00282 = R00085 + C00001	-2.37508795487	51.4967757918	0.819143215098	-17.760704147	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00055 = R00085 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)O = O=CCC(O)C=O	1	-468.831076012	-539.312698943	-10.604345391	-69.8202148011	-129.796992313	-195.275153248	-274.812661748	-362.094328961	-450.636117708	-628.002569064	-716.690907892	-805.350471542	-10.604345391	-69.8202148011	-129.796992313	-195.275153248	-274.812661748	-362.094328961	-450.636117708	-628.002569064	-716.690907892	-805.350471542	-893.71994765	-979.14751806	-1043.8601431	-1080.12807062
R00104 + C00282 = R00082 + C00001	-3.72249123336	80.7112410469	0.568256695662	-12.3209700883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00104 = R00082 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)O = CCC(=O)C=O	1	-445.823812106	-531.617510602	3.29255042389	-55.9777106227	-116.449391047	-184.436730639	-266.536219904	-354.336100235	-442.935115151	-620.308280642	-708.999888509	-797.691580162	3.29255042389	-55.9777106227	-116.449391047	-184.436730639	-266.536219904	-354.336100235	-442.935115151	-620.308280642	-708.999888509	-797.691580162	-886.383280193	-975.074981062	-1063.76668202	-1152.45838298
R00110 + C00282 = R00063 + C00001	-1.82280099681	39.5220623529	0.685168288535	-14.8558530904	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00110 = R00063 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)O = CC(=O)CC=O	1	-459.549260095	-536.208230636	-30.9724239653	-90.1214125724	-149.45919071	-210.516982382	-280.858368695	-364.591253871	-452.115748518	-607.170067178	-668.406231103	-727.765248348	-30.9724239653	-90.1214125724	-149.45919071	-210.516982382	-280.858368695	-364.591253871	-452.115748518	-607.170067178	-668.406231103	-727.765248348	-786.916401447	-846.046539673	-905.174574096	-964.302398116
R00049 + C00282 = R00070 + C00001	-2.41877583703	52.4440186372	0.377840707057	-8.19236110252	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00049 = R00070 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCO = O=CC(O)CCO	1	-459.904374356	-536.327004912	-15.594883037	-74.7700712381	-134.362369652	-197.393732227	-273.044830232	-359.249131705	-447.663387295	-625.015832176	-713.706625913	-802.392039615	-15.594883037	-74.7700712381	-134.362369652	-197.393732227	-273.044830232	-359.249131705	-447.663387295	-625.015832176	-713.706625913	-802.392039615	-891.021313553	-979.104917445	-1062.91507586	-1133.29548759
R00056 + C00282 = R00097 + C00001	-2.19656136196	47.625953278	0.699376950267	-15.1639260045	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00056 = R00097 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CO = O=CCC(O)CO	1	-452.31538589	-533.788732834	-25.4650846481	-84.6109267412	-143.917761152	-204.710679438	-274.056626613	-357.193555577	-445.170724368	-622.473015393	-711.163715892	-799.852733205	-25.4650846481	-84.6109267412	-143.917761152	-204.710679438	-274.056626613	-357.193555577	-445.170724368	-622.473015393	-711.163715892	-799.852733205	-888.518358908	-976.952250661	-1063.31597985	-1139.454889
R00108 + C00282 = R00064 + C00001	-2.74124998144	59.4359191603	0.476487864188	-10.3312336957	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00108 = R00064 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)O = CCC(O)C=O	1	-443.458563406	-530.826411134	-19.5485840132	-78.6990924499	-138.051789161	-199.235260429	-270.021820958	-354.073107648	-442.193291414	-619.512188865	-708.202793544	-796.889347858	-19.5485840132	-78.6990924499	-138.051789161	-199.235260429	-270.021820958	-354.073107648	-442.193291414	-619.512188865	-708.202793544	-796.889347858	-885.530274442	-973.725034306	-1058.28464057	-1129.99966719
R00102 + C00282 = R00096 + C00001	-1.40874035155	30.5443787393	0.790704408074	-17.1440925111	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00102 = R00096 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)O = CC(O)CC=O	1	-459.95368768	-536.34349863	-37.4703082982	-96.6067479881	-155.820620906	-215.778823798	-281.150443704	-360.55416321	-447.805173092	-625.019760797	-713.709916859	-802.401463321	-37.4703082982	-96.6067479881	-155.820620906	-215.778823798	-281.150443704	-360.55416321	-447.805173092	-625.019760797	-713.709916859	-802.401463321	-891.093148833	-979.78484825	-1068.47654906	-1157.16825001
R00113 + C00282 = R00092 + C00001	-2.16628734177	46.9695504585	0.638333339496	-13.8403753837	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00113 = R00092 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)O = O=CCCC=O	1	-451.790756208	-533.613261112	-26.4711973425	-85.6154532263	-144.906656679	-205.563376284	-274.35486358	-357.091577501	-445.002332216	-622.29685685	-710.987747009	-799.679366888	-26.4711973425	-85.6154532263	-144.906656679	-205.563376284	-274.35486358	-357.091577501	-445.002332216	-622.29685685	-710.987747009	-799.679366888	-888.371059742	-977.062759893	-1065.75446077	-1154.44616173
R00069 + C00282 = R00045 + C00001	-1.81074890071	39.2607482023	0.444697383626	-9.64195090684	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00069 = R00045 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCCO = O=CCCCO	1	-450.352755252	-533.132296133	-35.1447326585	-94.2805959503	-153.488745846	-213.393538386	-278.452900252	-357.449576813	-444.604854427	-621.807454997	-710.497500577	-799.18903599	-35.1447326585	-94.2805959503	-153.488745846	-213.393538386	-278.452900252	-357.449576813	-444.604854427	-621.807454997	-710.497500577	-799.18903599	-887.880720397	-976.572419704	-1065.2641205	-1153.95582145
R00105 + C00282 = R00080 + C00001	-1.72625804547	37.4288132549	0.372356040224	-8.07344228196	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00105 = R00080 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)O = CCCC=O	1	-438.358283921	-529.120532009	-44.9916187739	-104.122152091	-163.277247543	-222.674851634	-284.228275711	-356.21056768	-440.906359226	-617.763488612	-706.450304945	-795.141517342	-44.9916187739	-104.122152091	-163.277247543	-222.674851634	-284.228275711	-356.21056768	-440.906359226	-617.763488612	-706.450304945	-795.141517342	-883.833169447	-972.524865524	-1061.216566	-1149.90826691
R00226 + C00282 = R00145 + C00001	-3.27955574772	71.1074917009	0.759046015161	-16.457673653	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00226 = R00145 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(=O)C(=O)C(O)=O = O=CC(=O)C(=O)C(=O)C(=O)O	1	-492.67623177	-547.288135107	32.9001163106	-29.4284917596	-105.416486137	-192.640224995	-281.224246552	-369.905837551	-458.596534478	-635.979826037	-724.671525996	-813.363226858	32.9001163106	-29.4284917596	-105.416486137	-192.640224995	-281.224246552	-369.905837551	-458.596534478	-635.979826037	-724.671525996	-813.363226858	-902.05492781	-990.746628772	-1079.43832973	-1168.1300307
R00155 + C00282 = R00310 + C00001	-3.30082502453	71.5686532231	0.260507750156	-5.64834206427	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00155 = R00310 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)C(=O)O = O=CC(=O)C(O)C(=O)C(=O)O	1	-675.713383872	-608.508163905	157.456015912	66.5578164136	-36.7964036153	-155.794865844	-274.70634147	-392.573356473	-506.865365952	-700.234610789	-794.295703515	-905.464409779	157.456015912	66.5578164136	-36.7964036153	-155.794865844	-274.70634147	-392.573356473	-506.865365952	-700.234610789	-794.295703515	-905.464409779	-1027.62444243	-1147.00533077	-1265.39107481	-1383.6598919
R00258 + C00282 = R00289 + C00001	-2.29407823998	49.7403191026	0.564661101096	-12.243010227	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00258 = R00289 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(=O)C(=O)O	1	-662.489785097	-604.08529626	125.201267788	35.0245136909	-63.0888835461	-175.066401818	-292.157764308	-407.528223065	-511.856569714	-693.637758826	-786.168944986	-890.650910447	125.201267788	35.0245136909	-63.0888835461	-175.066401818	-292.157764308	-407.528223065	-511.856569714	-693.637758826	-786.168944986	-890.650910447	-1004.67700815	-1121.96588672	-1240.10339638	-1358.34690854
R00258 + C00282 = R00233 + C00001	-3.04684413681	66.0618269154	0.797615762647	-17.2939448463	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00258 = R00233 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)C(=O)O = O=CC(=O)C(=O)C(O)C(=O)O	1	-492.626284423	-547.271429329	27.0651705685	-33.9823821075	-105.416550399	-192.954099546	-282.355282773	-371.136263122	-459.718251286	-628.308823947	-698.710093079	-776.547413112	27.0651705685	-33.9823821075	-105.416550399	-192.954099546	-282.355282773	-371.136263122	-459.718251286	-628.308823947	-698.710093079	-776.547413112	-866.740442614	-957.315209249	-1046.29897499	-1135.02144548
R00141 + C00282 = R00251 + C00001	-3.15604607269	68.4295487513	0.887629209947	-19.2456209119	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00141 = R00251 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)C(=O)O = O=CC(=O)C(O)C(O)C(=O)O	1	-482.050622117	-543.7342111	23.4167089627	-36.6920369735	-103.48425751	-187.767496177	-277.44916865	-366.328880218	-455.040656459	-632.424421874	-721.098983819	-809.596700373	23.4167089627	-36.6920369735	-103.48425751	-187.767496177	-277.44916865	-366.328880218	-455.040656459	-632.424421874	-721.098983819	-809.596700373	-894.936932318	-959.287172873	-1016.55425539	-1075.39456717
R00141 + C00282 = R00312 + C00001	-3.04243186426	65.9661598027	1.03668109303	-22.477371293	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00141 = R00312 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)C(=O)O = O=CC(O)C(O)C(=O)C(=O)O	1	-467.959241008	-539.02109823	11.6349716452	-47.9521772828	-111.004420551	-186.908035246	-273.236269529	-361.666854845	-450.332150811	-627.711422211	-716.391988729	-804.974483112	11.6349716452	-47.9521772828	-111.004420551	-186.908035246	-273.236269529	-361.666854845	-450.332150811	-627.711422211	-716.391988729	-804.974483112	-892.723177242	-976.413605048	-1048.71321401	-1110.51710617
R00270 + C00282 = R00320 + C00001	-2.88649338479	62.5850938937	0.998031726058	-21.639373786	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00270 = R00320 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(O)C(=O)O	1	-473.216710998	-540.779552514	11.2711573664	-48.2366020822	-110.891723916	-187.832249189	-275.4498626	-364.078630677	-452.702319145	-624.624427637	-696.612738861	-767.334154608	11.2711573664	-48.2366020822	-110.891723916	-187.832249189	-275.4498626	-364.078630677	-452.702319145	-624.624427637	-696.612738861	-767.334154608	-846.406754869	-933.687143154	-1023.19970518	-1112.07124294
R00145 + C00282 = R00321 + C00001	-4.7767045894	103.568747742	0.608361725141	-13.1905293431	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00145 = R00321 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C(=O)O = O=CC(=O)C(=O)C(=O)C=O	1	-459.919304199	-536.331998463	35.2675697669	-26.1406967074	-97.6710625645	-182.134032733	-270.314874836	-358.954353932	-447.640821007	-625.023647074	-713.715342801	-802.40704324	35.2675697669	-26.1406967074	-97.6710625645	-182.134032733	-270.314874836	-358.954353932	-447.640821007	-625.023647074	-713.715342801	-802.40704324	-891.09874415	-979.790445107	-1068.48214607	-1157.17384703
R00277 + C00282 = R00147 + C00001	-3.24766854488	70.416111773	0.633247720987	-13.7301087489	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00277 = R00147 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)C(=O)O = O=CC(O)C(O)C(O)C(=O)O	1	-458.779836041	-535.950883085	10.0019124898	-49.3483177658	-110.611235654	-183.355478242	-269.971421865	-358.574503732	-447.259845838	-624.641965806	-713.328089645	-801.964688904	10.0019124898	-49.3483177658	-110.611235654	-183.355478242	-269.971421865	-358.574503732	-447.259845838	-624.641965806	-713.328089645	-801.964688904	-890.160413249	-976.533870122	-1063.50470615	-1152.01153231
R00233 + C00282 = R00318 + C00001	-2.8995049699	62.8672117334	0.939223180947	-20.3642839699	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00233 = R00318 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C(=O)O = O=CC(=O)C(=O)C(O)C=O	1	-600.308334734	-583.287604982	89.1930677981	0.138190801363	-91.6941915883	-194.660047639	-304.281113286	-402.801388737	-493.2343183	-680.122726384	-791.082439452	-907.798929237	89.1930677981	0.138190801363	-91.6941915883	-194.660047639	-304.281113286	-402.801388737	-493.2343183	-680.122726384	-791.082439452	-907.798929237	-1024.04024162	-1141.10399974	-1259.17568063	-1377.41188
R00278 + C00282 = R00205 + C00001	-3.44301048405	74.6515254657	0.658866741157	-14.2855816251	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00278 = R00205 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)C(=O)O = O=CCC(=O)C(=O)C(=O)O	1	-596.62892982	-582.056962611	105.946097732	16.272226732	-78.3913982049	-182.222115963	-294.02366331	-399.733533991	-492.825130195	-670.819804403	-759.675911699	-849.857360762	105.946097732	16.272226732	-78.3913982049	-182.222115963	-294.02366331	-399.733533991	-492.825130195	-670.819804403	-759.675911699	-849.857360762	-948.045324186	-1060.21903424	-1177.67211979	-1295.84464017
R00289 + C00282 = R00318 + C00001	-3.42025790354	74.1582028776	0.765365370969	-16.5946902416	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00289 = R00318 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)C(=O)O = O=CC(=O)C(=O)C(O)C=O	1	-435.475350729	-528.156283762	-10.6255751325	-70.5512507081	-135.704404152	-214.230291077	-296.161177463	-368.091974505	-442.778545582	-616.476337216	-705.306133256	-795.377977613	-10.6255751325	-70.5512507081	-135.704404152	-214.230291077	-296.161177463	-368.091974505	-442.778545582	-616.476337216	-705.306133256	-795.377977613	-887.786221801	-978.13586798	-1067.05380494	-1155.76896265
R00278 + C00282 = R00129 + C00001	-4.53029471976	98.2260766282	0.681138150206	-14.7684714296	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00278 = R00129 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)C(=O)O = O=CC(=O)C(=O)CC(=O)O	1	-457.859928084	-535.643203519	37.0206731333	-23.591250982	-92.5784463133	-178.297032648	-269.095247816	-358.245140254	-446.983671374	-623.968979388	-709.515698679	-784.489146066	37.0206731333	-23.591250982	-92.5784463133	-178.297032648	-269.095247816	-358.245140254	-446.983671374	-623.968979388	-709.515698679	-784.489146066	-856.073551232	-939.020698806	-1026.94411047	-1115.55615821
R00164 + C00282 = R00124 + C00001	-3.17278697422	68.7925258138	0.363195854051	-7.87483066736	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00164 = R00124 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(=O)C(=O)O = O=CC(=O)CC(=O)C(=O)O	1	-651.580730925	-600.436569197	137.37578784	47.2147422131	-52.5116499429	-170.187423493	-289.156949321	-404.470196395	-508.096160845	-693.529526369	-799.049590746	-914.910107467	137.37578784	47.2147422131	-52.5116499429	-170.187423493	-289.156949321	-404.470196395	-508.096160845	-693.529526369	-799.049590746	-914.910107467	-1032.89958223	-1151.12826409	-1269.38117031	-1387.63650206
R00310 + C00282 = R00179 + C00001	-3.27123426339	70.9270648605	0.661830209353	-14.349835691	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00310 = R00179 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C(=O)O = O=CC(=O)C(O)C(=O)C=O	1	-386.230290605	-511.685398128	-48.2904380637	-107.953291026	-171.269472387	-243.446577587	-311.397646411	-372.585199628	-435.864493336	-597.952884419	-686.480269935	-775.884181898	-48.2904380637	-107.953291026	-171.269472387	-243.446577587	-311.397646411	-372.585199628	-435.864493336	-597.952884419	-686.480269935	-775.884181898	-865.983071943	-955.121283987	-1043.86754745	-1132.5648261
R00250 + C00282 = R00207 + C00001	-2.30204168552	49.9129829276	0.496748582864	-10.7705276111	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00250 = R00207 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(=O)CO = O=CC(=O)C(=O)C(=O)CO	1	-508.253598899	-552.498262413	13.8742576972	-46.8155111622	-115.744304072	-198.582923269	-286.510818642	-375.123579187	-463.807358848	-641.189833649	-729.881022166	-818.567713123	13.8742576972	-46.8155111622	-115.744304072	-198.582923269	-286.510818642	-375.123579187	-463.807358848	-641.189833649	-729.881022166	-818.567713123	-907.212678747	-995.631636384	-1083.96907777	-1172.57767332
R00153 + C00282 = R00303 + C00001	-2.52156499288	54.6726982537	0.690841862057	-14.9788677948	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00153 = R00303 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)C(=O)O = O=CC(O)CC(=O)C(=O)O	1	-475.114492267	-541.41429919	5.11668639752	-54.3509346532	-116.479045484	-190.205260151	-275.740703325	-364.071244638	-452.726284844	-630.105481421	-718.795630466	-807.472185612	5.11668639752	-54.3509346532	-116.479045484	-190.205260151	-275.740703325	-364.071244638	-452.726284844	-630.105481421	-718.795630466	-807.472185612	-896.013438911	-983.29034031	-1062.80693695	-1128.26831309
R00269 + C00282 = R00349 + C00001	-3.25836495404	70.6480318514	0.498056422265	-10.7988842507	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00269 = R00349 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)CO = O=CC(=O)C(O)C(=O)CO	1	-661.208467177	-603.656736708	136.571394259	47.1198190605	-47.4012140125	-155.818225885	-272.44381994	-389.942685406	-503.429929187	-695.134937006	-790.253063581	-902.03280092	136.571394259	47.1198190605	-47.4012140125	-155.818225885	-272.44381994	-389.942685406	-503.429929187	-695.134937006	-790.253063581	-902.03280092	-1024.7633278	-1144.68540482	-1263.14725194	-1381.42396641
R00273 + C00282 = R00241 + C00001	-3.86863798436	83.8800022095	1.02599492423	-22.2456732465	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00273 = R00241 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)CO = O=CC(=O)C(=O)C(O)CO	1	-468.363511233	-539.156313592	21.3522262838	-38.7881531466	-105.162227959	-185.733543914	-273.239381452	-361.806068063	-450.48345778	-627.673437249	-714.751091205	-793.921434324	21.3522262838	-38.7881531466	-105.162227959	-185.733543914	-273.239381452	-361.806068063	-450.48345778	-627.673437249	-714.751091205	-793.921434324	-864.791796048	-944.94601853	-1032.28094089	-1120.82783648
R00312 + C00282 = R00237 + C00001	-3.18060922025	68.9621281437	1.2054461153	-26.1365429444	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00312 = R00237 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)C(=O)O = O=CC(=O)C(O)C(O)C=O	1	-478.831252565	-542.657435733	13.4204900832	-46.4342076592	-111.192402887	-189.773918931	-276.827556465	-365.342898803	-454.012379798	-630.908689573	-715.8723023	-788.454874094	13.4204900832	-46.4342076592	-111.192402887	-189.773918931	-276.827556465	-365.342898803	-454.012379798	-630.908689573	-715.8723023	-788.454874094	-850.761446341	-914.126523717	-989.183784389	-1075.13446939
R00286 + C00282 = R00177 + C00001	-3.0058409158	65.1727930282	0.534635127837	-11.5919855738	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00286 = R00177 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)C(=O)O = O=CC(O)C(=O)CC(=O)O	1	-467.645030413	-538.916004912	10.076051336	-49.3155161006	-110.898395572	-184.700853241	-273.115415296	-362.258646649	-450.934980518	-622.022661714	-690.941272976	-748.151127657	10.076051336	-49.3155161006	-110.898395572	-184.700853241	-273.115415296	-362.258646649	-450.934980518	-622.022661714	-690.941272976	-748.151127657	-796.632937856	-860.425081498	-944.616896271	-1032.82733907
R00153 + C00282 = R00123 + C00001	-3.75229350982	81.3574154945	0.665856920226	-14.4371430372	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00153 = R00123 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)C(=O)O = O=CC(=O)CC(O)C(=O)O	1	-463.210336435	-537.432742689	23.8458879665	-35.9166231612	-100.414934047	-181.479103748	-271.073173791	-360.018415863	-448.7382099	-626.124660119	-714.815712659	-803.500650018	23.8458879665	-35.9166231612	-100.414934047	-181.479103748	-271.073173791	-360.018415863	-448.7382099	-626.124660119	-714.815712659	-803.500650018	-892.124882221	-980.160703511	-1063.66355683	-1133.55466006
R00208 + C00282 = R00244 + C00001	-2.30893328708	50.0624069771	0.584688032138	-12.6772351472	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00208 = R00244 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)C(=O)O = O=CC(=O)C(O)CC(=O)O	1	-497.16603765	-548.789830485	15.137124839	-44.721059858	-109.664425372	-190.706265898	-281.746707685	-371.293852649	-460.087718439	-637.482576558	-726.174402296	-814.866317783	15.137124839	-44.721059858	-109.664425372	-190.706265898	-281.746707685	-371.293852649	-460.087718439	-637.482576558	-726.174402296	-814.866317783	-903.56002121	-992.268442919	-1081.01711173	-1169.74144778
R00286 + C00282 = R00345 + C00001	-2.33686357934	50.6679929699	0.843803046443	-18.2953798435	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00286 = R00345 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)C(=O)O = O=CCC(=O)C(O)C(=O)O	1	-467.409346067	-538.837176093	-7.08424431824	-66.3592021215	-126.885054044	-195.350618794	-278.063330492	-365.940844277	-454.085133375	-610.952815745	-672.614136412	-732.66878503	-7.08424431824	-66.3592021215	-126.885054044	-195.350618794	-278.063330492	-365.940844277	-454.085133375	-610.952815745	-672.614136412	-732.66878503	-797.735162576	-884.318042291	-980.135328844	-1070.43967467
R00331 + C00282 = R00246 + C00001	-3.22903315035	70.0120582177	0.215735430254	-4.67758638585	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00331 = R00246 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C(=O)O = CC(=O)C(=O)C(=O)C=O	1	-484.902568847	-544.688095374	18.4737868518	-41.8863986669	-109.357666762	-191.0080508	-278.725801155	-367.315917035	-455.997415143	-633.379694259	-722.071385013	-810.763084955	18.4737868518	-41.8863986669	-109.357666762	-191.0080508	-278.725801155	-367.315917035	-455.997415143	-633.379694259	-722.071385013	-810.763084955	-899.454785815	-988.146486768	-1076.83818773	-1165.52988869
R00320 + C00282 = R00305 + C00001	-3.40573532584	73.8433236216	0.585571731437	-12.6963955596	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00320 = R00305 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(O)C=O	1	-459.114028588	-536.062659722	5.26882957935	-54.0997671045	-115.415594735	-186.646838874	-270.948351136	-359.102184602	-447.704093205	-622.83938857	-709.16939771	-798.505225946	5.26882957935	-54.0997671045	-115.415594735	-186.646838874	-270.948351136	-359.102184602	-447.704093205	-622.83938857	-709.16939771	-798.505225946	-884.451092195	-950.083951201	-1007.67526163	-1066.44000613
R00208 + C00282 = R00160 + C00001	-1.72318010982	37.3620773005	0.596178800835	-12.9263785688	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00208 = R00160 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)C(=O)O = O=CCC(O)C(=O)C(=O)O	1	-480.011652908	-543.052241608	-8.92779816475	-68.3075461592	-129.399544412	-197.305384207	-278.257244534	-365.80202302	-454.372719515	-631.742617234	-720.433117408	-809.113957761	-8.92779816475	-68.3075461592	-129.399544412	-197.305384207	-278.257244534	-365.80202302	-454.372719515	-631.742617234	-720.433117408	-809.113957761	-897.691542658	-984.833685999	-1058.14274047	-1117.65467174
R00335 + C00282 = R00248 + C00001	-3.0194771498	65.4684545353	0.687649641384	-14.9096539067	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00335 = R00248 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(=O)CO	1	-634.789243146	-594.820357659	114.910533517	25.9727567368	-64.9501246768	-165.868287323	-279.555226808	-394.945559206	-500.649295482	-693.033596468	-804.833158781	-921.718517406	114.910533517	25.9727567368	-64.9501246768	-165.868287323	-279.555226808	-394.945559206	-500.649295482	-693.033596468	-804.833158781	-921.718517406	-1037.99268522	-1155.02468367	-1273.08823696	-1391.32352791
R00251 + C00282 = R00237 + C00001	-3.55933200879	77.1736145802	0.663158909157	-14.3786446269	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00251 = R00237 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C(=O)O = O=CC(=O)C(O)C(O)C=O	1	-454.064996071	-534.373921056	5.2091545726	-54.1239461616	-115.142164121	-185.344056193	-269.044255537	-357.110471624	-445.733472343	-622.625288103	-707.594905403	-780.262255026	5.2091545726	-54.1239461616	-115.142164121	-185.344056193	-269.044255537	-357.110471624	-445.733472343	-622.625288103	-707.594905403	-780.262255026	-844.977289458	-927.682554085	-1017.7723412	-1106.68660658
R00260 + C00282 = R00131 + C00001	-3.63797617918	78.8787814145	0.582414533257	-12.6279410305	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00260 = R00131 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)C(=O)O = O=CC(O)CC(O)C(=O)O	1	-446.179219515	-531.736382927	10.0841975857	-49.2058498974	-109.901975393	-180.110584317	-265.753701225	-354.356171403	-443.044914456	-620.428014727	-709.119242811	-797.806241805	10.0841975857	-49.2058498974	-109.901975393	-180.110584317	-265.753701225	-354.356171403	-443.044914456	-620.428014727	-709.119242811	-797.806241805	-886.451421526	-974.722667253	-1061.36119722	-1148.09238942
R00317 + C00282 = R00202 + C00001	-2.65550773023	57.5768513821	0.830808667537	-18.01363507	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00317 = R00202 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C(=O)O = CC(=O)C(O)C(=O)C=O	1	-670.141728344	-606.644624684	129.471369673	40.223739819	-53.0038208982	-159.413039158	-275.499264987	-392.93492592	-506.415959128	-698.14629217	-793.376822156	-905.046179359	129.471369673	40.223739819	-53.0038208982	-159.413039158	-275.499264987	-392.93492592	-506.415959128	-698.14629217	-793.376822156	-905.046179359	-1027.99530736	-1148.21176694	-1266.71838545	-1384.99979177
R00125 + C00282 = R00315 + C00001	-2.96633521065	64.3162283542	0.883165673551	-19.1488422922	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00125 = R00315 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C(=O)O = CC(=O)C(=O)C(O)C=O	1	-636.153067962	-595.276513109	113.607236216	24.7366804555	-65.6183486518	-164.510317682	-277.033736137	-392.923835303	-500.946998796	-685.203012176	-778.209555579	-883.743150885	113.607236216	24.7366804555	-65.6183486518	-164.510317682	-277.033736137	-392.923835303	-500.946998796	-685.203012176	-778.209555579	-883.743150885	-998.063150935	-1114.95737073	-1233.01075775	-1351.24507992
R00280 + C00282 = R00219 + C00001	-3.01826148071	65.4420963378	0.417963626094	-9.06230823914	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00280 = R00219 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C(=O)O = CC(O)C(=O)C(=O)C=O	1	-482.672973061	-543.942367435	12.4791060493	-47.3919335739	-112.249283386	-190.97005758	-278.058274525	-366.578037894	-455.252416166	-632.633732034	-721.323785831	-809.999215291	12.4791060493	-47.3919335739	-112.249283386	-190.97005758	-278.058274525	-366.578037894	-455.252416166	-632.633732034	-721.323785831	-809.999215291	-898.531018868	-985.860123904	-1069.4095428	-1154.60258944
R00180 + C00282 = R00243 + C00001	-2.69089451602	58.3441094412	0.822876349305	-17.8416461497	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00180 = R00243 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)CO = O=CC(O)C(O)C(=O)CO	1	-467.596130879	-538.899649593	-4.58694514723	-63.8508358222	-124.265636365	-191.992850712	-273.870183187	-361.629800851	-450.223851651	-627.528957972	-715.623146926	-799.579339882	-4.58694514723	-63.8508358222	-124.265636365	-191.992850712	-273.870183187	-361.629800851	-450.223851651	-627.528957972	-715.623146926	-799.579339882	-871.871637367	-944.449396857	-1028.37935631	-1116.31872262
R00122 + C00282 = R00264 + C00001	-2.82101465784	61.1653808626	0.79327364298	-17.199798791	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00122 = R00264 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)CO = O=CC(=O)C(O)C(O)CO	1	-481.30781734	-543.48576684	7.30105031181	-52.3126379527	-115.495195134	-191.448921199	-277.753030668	-366.179186282	-454.83976296	-631.754894559	-716.853080817	-789.842411197	7.30105031181	-52.3126379527	-115.495195134	-191.448921199	-277.753030668	-366.179186282	-454.83976296	-631.754894559	-716.853080817	-789.842411197	-853.614614998	-924.321703079	-1008.17653478	-1096.26535014
R00133 + C00282 = R00217 + C00001	-3.88665314789	84.2706078853	0.893580589905	-19.3746590295	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00133 = R00217 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)CO = O=CC(O)C(=O)C(O)CO	1	-443.487343945	-530.836037297	5.08291518059	-54.2045964847	-114.82891115	-183.483954896	-266.117100745	-354.006051438	-442.572264363	-616.02850976	-691.087433105	-765.28675563	5.08291518059	-54.2045964847	-114.82891115	-183.483954896	-266.117100745	-354.006051438	-442.572264363	-616.02850976	-691.087433105	-765.28675563	-845.272226822	-931.53599834	-1023.9353155	-1114.62459876
R00221 + C00282 = R00342 + C00001	-2.23920937401	48.5506496074	0.411466641081	-8.92144028554	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00221 = R00342 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)C(=O)O = O=CC(O)C(O)CC(=O)O	1	-477.394070316	-542.176744586	0.530643925472	-58.7475840174	-119.317649946	-188.737828468	-275.239068202	-364.668728094	-453.473319559	-630.868972884	-719.554228858	-808.180736701	0.530643925472	-58.7475840174	-119.317649946	-188.737828468	-275.239068202	-364.668728094	-453.473319559	-630.868972884	-719.554228858	-808.180736701	-896.26052383	-981.212170577	-1064.32023934	-1151.5061883
R00221 + C00282 = R00227 + C00001	-0.871118974084	18.8876451518	0.761585381235	-16.5127323154	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00221 = R00227 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)C(=O)O = O=CCC(O)C(O)C(=O)O	1	-493.758813038	-547.650223654	-18.2368701569	-77.4543288588	-137.448231651	-203.102012415	-283.02517511	-370.417503468	-458.972279618	-636.340648835	-725.033228483	-813.735046213	-18.2368701569	-77.4543288588	-137.448231651	-203.102012415	-283.02517511	-370.417503468	-458.972279618	-636.340648835	-725.033228483	-813.735046213	-902.524776884	-991.952156829	-1082.38963771	-1171.75870415
R00147 + C00282 = R00279 + C00001	-2.84139694717	61.6073106787	0.588098434904	-12.7511796703	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00147 = R00279 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C(=O)O = O=CC(O)C(O)C(O)C=O	1	-464.336514864	-537.809413081	-3.48984409474	-62.7537347759	-123.168535381	-190.895750348	-272.773089005	-360.532768467	-449.127437232	-626.500326696	-715.193799749	-803.903705103	-3.48984409474	-62.7537347759	-123.168535381	-190.895750348	-272.773089005	-360.532768467	-449.127437232	-626.500326696	-715.193799749	-803.903705103	-892.735346602	-981.249755321	-1067.43156119	-1155.16650857
R00129 + C00282 = R00151 + C00001	-2.21632989546	48.0545756103	0.631396305074	-13.6899662563	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00129 = R00151 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CC(=O)O = O=CCC(=O)C(=O)C=O	1	-571.912303376	-573.790047587	54.5938797667	-34.1424306318	-123.251993318	-214.454584885	-306.671266892	-396.250815211	-485.049044436	-662.86522559	-754.860942363	-858.760107649	54.5938797667	-34.1424306318	-123.251993318	-214.454584885	-306.671266892	-396.250815211	-485.049044436	-662.86522559	-754.860942363	-858.760107649	-974.055313134	-1091.9735712	-1210.19494551	-1328.44711907
R00329 + C00282 = R00144 + C00001	-5.68369010856	123.234053119	0.684156775822	-14.8339214209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00329 = R00144 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C(=O)O = CC(O)C(=O)C(O)C=O	1	-399.809832471	-516.227317266	14.7216691658	-44.519448453	-104.728590928	-171.458095835	-252.39843831	-339.969922419	-428.451092766	-598.260568552	-666.200811122	-727.199323104	14.7216691658	-44.519448453	-104.728590928	-171.458095835	-252.39843831	-339.969922419	-428.451092766	-598.260568552	-666.200811122	-727.199323104	-794.267651258	-877.13048259	-965.13699014	-1053.75912793
R00323 + C00282 = R00271 + C00001	-2.86867733448	62.1988054002	0.537058205812	-11.6445228716	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00323 = R00271 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)CO = O=CC(O)C(O)C(O)CO	1	-458.424592316	-535.832065507	-6.82833904539	-66.0462510588	-126.042001438	-191.627925571	-271.298247132	-358.609962903	-447.155140347	-624.521977319	-713.210394887	-801.870913444	-6.82833904539	-66.0462510588	-126.042001438	-191.627925571	-271.298247132	-358.609962903	-447.155140347	-624.521977319	-713.210394887	-801.870913444	-890.268938399	-977.149098835	-1063.5084266	-1151.89092804
R00253 + C00282 = R00238 + C00001	-1.82669728906	39.6065419561	0.702946158986	-15.2413137666	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00253 = R00238 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C(=O)O = CC(O)C(O)C(=O)C=O	1	-498.161528416	-549.122790065	-3.00143607395	-62.4677806844	-124.565261238	-198.073573247	-283.471524102	-371.782144363	-460.435095241	-637.812843597	-726.491931731	-815.059802934	-3.00143607395	-62.4677806844	-124.565261238	-198.073573247	-283.471524102	-371.782144363	-460.435095241	-637.812843597	-726.491931731	-815.059802934	-902.678057663	-987.035761755	-1072.53432682	-1160.6827071
R00124 + C00282 = R00229 + C00001	-3.13315420243	67.9332060748	0.633413561562	-13.7337045125	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00124 = R00229 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C(=O)O = O=CC(=O)CC(=O)C=O	1	-378.658365027	-509.152833036	-54.51782805	-113.520406178	-171.737685201	-228.911983663	-287.682679083	-349.813284512	-423.625865292	-597.480563472	-686.135293699	-774.823291729	-54.51782805	-113.520406178	-171.737685201	-228.911983663	-287.682679083	-349.813284512	-423.625865292	-597.480563472	-686.135293699	-774.823291729	-863.51462234	-952.206286267	-1040.89798353	-1129.58968412
R00205 + C00282 = R00151 + C00001	-3.25492078329	70.5733551694	0.224844756082	-4.8750952436	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00205 = R00151 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C(=O)O = O=CCC(=O)C(=O)C=O	1	-434.199073243	-527.729410072	-14.6846664094	-74.3590299228	-137.792163004	-210.882623147	-282.095972975	-355.11554305	-439.560707193	-616.367522151	-705.053850921	-793.74501453	-14.6846664094	-74.3590299228	-137.792163004	-210.882623147	-282.095972975	-355.11554305	-439.560707193	-616.367522151	-705.053850921	-793.74501453	-882.436661756	-971.128357345	-1059.82005777	-1148.51175868
R00294 + C00282 = R00288 + C00001	-2.80948648508	60.9154264434	0.510711898362	-11.0732809158	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00294 = R00288 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C(=O)O = CC(=O)C(O)C(O)C=O	1	-460.594635291	-536.55787495	-6.66808526317	-65.8924124287	-125.947549243	-191.864052672	-271.926788956	-359.325098272	-447.879989513	-625.247653224	-713.9337653	-802.571593465	-6.66808526317	-65.8924124287	-125.947549243	-191.864052672	-271.926788956	-359.325098272	-447.879989513	-625.247653224	-713.9337653	-802.571593465	-890.780599838	-976.770736338	-1055.21353219	-1120.33005643
R00345 + C00282 = R00297 + C00001	-2.9437131958	63.8257366971	0.747260794894	-16.202145918	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00345 = R00297 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C(=O)O = O=CCC(=O)C(O)C=O	1	-464.69458923	-537.929177417	0.217615937422	-59.0892141218	-119.882095198	-189.227916599	-272.365092449	-360.345822288	-448.998256883	-627.12182187	-715.832895761	-802.902623307	0.217615937422	-59.0892141218	-119.882095198	-189.227916599	-272.365092449	-360.345822288	-448.998256883	-627.12182187	-715.832895761	-802.902623307	-875.788593467	-919.966693005	-968.183941875	-1025.28657984
R00177 + C00282 = R00297 + C00001	-2.32254177048	50.3574667947	0.63642079103	-13.7989074122	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00177 = R00297 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CC(=O)O = O=CCC(=O)C(O)C=O	1	-463.422374728	-537.503662665	-16.5959937838	-75.7862142098	-135.522067736	-199.530996219	-276.966321712	-363.681333984	-451.801723807	-615.705289968	-697.159073263	-787.073594747	-16.5959937838	-75.7862142098	-135.522067736	-199.530996219	-276.966321712	-363.681333984	-451.801723807	-615.705289968	-697.159073263	-787.073594747	-876.544132255	-943.512967864	-1003.35568852	-1062.55222951
R00123 + C00282 = R00282 + C00001	-2.46600570768	53.4680590543	0.710317156668	-15.4011321067	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00123 = R00282 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C(=O)O = O=CC(=O)CC(O)C=O	1	-472.771006673	-540.63047878	-6.01642558665	-65.2834652647	-125.726417703	-193.583180274	-275.572197073	-363.352181968	-451.948979701	-629.314431827	-717.938269661	-805.970133489	-6.01642558665	-65.2834652647	-125.726417703	-193.583180274	-275.572197073	-363.352181968	-451.948979701	-629.314431827	-717.938269661	-805.970133489	-889.37375557	-957.607352831	-1010.74044246	-1063.21148884
R00244 + C00282 = R00257 + C00001	-1.95636207838	42.4179404015	0.733565671212	-15.9052075614	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00244 = R00257 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CC(=O)O = O=CCC(O)C(=O)C=O	1	-471.407893494	-540.17456135	-17.9654102756	-77.1463660201	-136.793954024	-200.212041312	-276.616722495	-363.06400092	-451.508058298	-628.862051507	-717.536457253	-806.05859962	-17.9654102756	-77.1463660201	-136.793954024	-200.212041312	-276.616722495	-363.06400092	-451.508058298	-628.862051507	-717.536457253	-806.05859962	-893.140048328	-970.814274881	-1030.84367086	-1088.43469303
R00303 + C00282 = R00282 + C00001	-3.71442962735	80.5364489016	0.680333351923	-14.7510217526	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00303 = R00282 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)C(=O)O = O=CC(=O)CC(O)C=O	1	-460.483178234	-536.520596157	12.8411021043	-46.7208276507	-109.533980145	-184.728697748	-270.776341417	-359.171027071	-447.832578634	-625.205284403	-713.830025733	-801.870271774	12.8411021043	-46.7208276507	-109.533980145	-184.728697748	-270.776341417	-359.171027071	-447.832578634	-625.205284403	-713.830025733	-801.870271774	-885.356872758	-954.34938991	-1011.46873622	-1068.36950969
R00160 + C00282 = R00257 + C00001	-2.81950553839	61.1326600584	0.522346616511	-11.3255454564	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00160 = R00257 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C(=O)O = O=CCC(O)C(=O)C=O	1	-482.547888256	-543.900530599	8.11113235612	-51.5482600909	-115.047215356	-191.601303375	-278.094566019	-366.544210921	-455.211437594	-632.590391202	-721.266122513	-809.799340014	8.11113235612	-51.5482600909	-115.047215356	-191.601303375	-278.094566019	-366.544210921	-455.211437594	-632.590391202	-721.266122513	-809.799340014	-896.996907251	-976.237412172	-1051.7064225	-1138.50984944
R00156 + C00282 = R00348 + C00001	-1.99500489294	43.2557958389	0.818534511956	-17.747506215	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00156 = R00348 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CCO = O=CC(=O)C(=O)CCO	1	-504.563521384	-551.264050401	4.86348848473	-54.9912093027	-119.74940498	-198.330925501	-285.384607775	-373.900397496	-462.574351454	-639.953291709	-728.622176481	-817.088277825	4.86348848473	-54.9912093027	-119.74940498	-198.330925501	-285.384607775	-373.900397496	-462.574351454	-639.953291709	-728.622176481	-817.088277825	-903.73427351	-981.406511074	-1051.83844852	-1132.49740718
R00252 + C00282 = R00216 + C00001	-1.54841094062	33.572723435	0.704793434341	-15.2813664831	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00252 = R00216 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)CO = O=CCC(=O)C(=O)CO	1	-623.272072181	-590.968235125	74.2706092105	-14.4829576735	-103.776444014	-197.240081504	-302.552388049	-408.03454202	-501.638862381	-679.861403383	-769.857153471	-867.202484849	74.2706092105	-14.4829576735	-103.776444014	-197.240081504	-302.552388049	-408.03454202	-501.638862381	-679.861403383	-769.857153471	-867.202484849	-978.767014332	-1096.8891598	-1220.00725677	-1346.39703096
R00189 + C00282 = R00239 + C00001	-2.80200802777	60.753278159	0.912833725989	-19.7921064881	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00189 = R00239 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C(=O)O = CC(O)C(O)C(O)C=O	1	-454.550237815	-534.536218782	-10.8497505525	-70.0371738167	-129.746450413	-193.580832921	-270.727275532	-357.396146706	-445.866864631	-623.225304151	-711.912957611	-800.566580604	-10.8497505525	-70.0371738167	-129.746450413	-193.580832921	-270.727275532	-357.396146706	-445.866864631	-623.225304151	-711.912957611	-800.566580604	-888.89531796	-975.074614434	-1056.15159853	-1126.36388996
R00167 + C00282 = R00182 + C00001	-2.14172683589	46.437028342	0.299981410035	-6.50421193144	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00167 = R00182 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)C(=O)O = O=CCCC(=O)C(=O)O	1	-466.505183206	-538.534762754	-8.83666278505	-68.1532591224	-128.866314226	-195.516684307	-274.3587164	-361.354314325	-449.861661671	-627.224602064	-715.916116845	-804.607799189	-8.83666278505	-68.1532591224	-128.866314226	-195.516684307	-274.3587164	-361.354314325	-449.861661671	-627.224602064	-715.916116845	-804.607799189	-893.299498289	-981.991199065	-1070.68290001	-1159.37460097
R00186 + C00282 = R00240 + C00001	-3.3315500514	72.234834792	0.505911077784	-10.9691892841	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00186 = R00240 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)C(=O)O = O=CC(=O)CC(=O)CO	1	-628.595851785	-592.748867838	116.917992429	27.7827219232	-64.6613368754	-169.526518826	-284.741622139	-398.911688454	-500.888032752	-686.642431598	-793.73051319	-910.06479884	116.917992429	27.7827219232	-64.6613368754	-169.526518826	-284.741622139	-398.911688454	-500.888032752	-686.642431598	-793.73051319	-910.06479884	-1028.11140515	-1146.34591808	-1264.59940861	-1382.8547988
R00167 + C00282 = R00199 + C00001	-4.08332312254	88.5348161091	0.764115144048	-16.567582759	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00167 = R00199 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)C(=O)O = O=CC(=O)CCC(=O)O	1	-452.485397085	-533.8455961	23.9053539764	-35.6672712892	-98.6356615619	-175.742640941	-266.301331878	-356.275943514	-445.136494081	-622.539042471	-711.230918027	-799.922636449	23.9053539764	-35.6672712892	-98.6356615619	-175.742640941	-266.301331878	-356.275943514	-445.136494081	-622.539042471	-711.230918027	-799.922636449	-888.614339158	-977.306040295	-1065.99774127	-1154.68944224
R00275 + C00282 = R00162 + C00001	-3.10384739963	67.2977745111	0.853521354892	-18.5060926928	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00275 = R00162 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CC(=O)O = O=CCC(=O)CC(=O)O	1	-447.043910513	-532.0255942	-4.35952066611	-63.5697426666	-123.506175129	-189.297498535	-271.30769947	-359.59760018	-447.738230331	-603.232569229	-664.541036139	-723.908743926	-4.35952066611	-63.5697426666	-123.506175129	-189.297498535	-271.30769947	-359.59760018	-447.738230331	-603.232569229	-664.541036139	-723.908743926	-783.060783689	-842.191010761	-901.319054071	-960.44687898
R00227 + C00282 = R00157 + C00001	-4.35779991521	94.4860356516	0.707047568143	-15.3302407248	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00227 = R00157 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C(=O)O = O=CCC(O)C(O)C=O	1	-426.728506104	-525.230746112	4.36370556912	-54.8584342306	-114.89335631	-180.6984566	-260.631408362	-348.001435082	-436.553162734	-613.920674851	-702.608603743	-791.264109535	4.36370556912	-54.8584342306	-114.89335631	-180.6984566	-260.631408362	-348.001435082	-436.553162734	-613.920674851	-702.608603743	-791.264109535	-879.606510802	-965.680680041	-1045.6915325	-1115.36089701
R00152 + C00282 = R00224 + C00001	-2.53246004251	54.9089252652	0.747430144984	-16.2058177752	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00152 = R00224 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)C(=O)O = O=CC(O)CC(=O)CO	1	-465.418895666	-538.171434578	-9.46313528021	-68.6790046902	-128.655782202	-194.133943131	-273.671451582	-360.953118306	-449.494902171	-626.86081646	-715.54427647	-804.15540755	-9.46313528021	-68.6790046902	-128.655782202	-194.133943131	-273.671451582	-360.953118306	-449.494902171	-626.86081646	-715.54427647	-804.15540755	-892.074333952	-975.222776976	-1050.09207025	-1131.4551735
R00131 + C00282 = R00128 + C00001	-1.2344188584	26.7647314099	0.695612615235	-15.0823075039	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00131 = R00128 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C(=O)O = O=CC(O)CC(O)C=O	1	-493.267571767	-547.485919279	-19.0729048917	-78.2867778093	-138.244980702	-203.616600606	-283.020320113	-370.271330009	-458.809655689	-636.176089563	-724.867778175	-813.560877728	-19.0729048917	-78.2867778093	-138.244980702	-203.616600606	-283.020320113	-370.271330009	-458.809655689	-636.176089563	-724.867778175	-813.560877728	-902.265979965	-991.0258133	-1077.65680984	-1148.86729931
R00163 + C00282 = R00201 + C00001	-1.18047062615	25.5950231395	0.726565623312	-15.7534321728	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00163 = R00201 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CC(=O)O = O=CCC(O)CC(=O)O	1	-483.506608853	-544.221191742	-18.3525816423	-77.5266841799	-137.112650202	-200.354000777	-278.640420641	-366.812967338	-455.526183625	-632.913235593	-721.604970966	-810.296675371	-18.3525816423	-77.5266841799	-137.112650202	-200.354000777	-278.640420641	-366.812967338	-455.526183625	-632.913235593	-721.604970966	-810.296675371	-898.988376678	-987.680077675	-1076.37177864	-1165.0634796
R00134 + C00282 = R00231 + C00001	-3.42463648206	74.2531394363	0.724465034776	-15.7078871075	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00134 = R00231 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)CO = O=CC(=O)CC(O)CO	1	-460.558507331	-536.545791312	6.6265862753	-52.7710178151	-114.324441886	-186.306733794	-271.002524728	-359.216691392	-447.859586811	-625.230886997	-713.861531717	-801.958586144	6.6265862753	-52.7710178151	-114.324441886	-186.306733794	-271.002524728	-359.216691392	-447.859586811	-625.230886997	-713.861531717	-801.958586144	-885.856832243	-956.383251971	-1017.49200218	-1076.83580341
R00268 + C00282 = R00192 + C00001	-3.56072170893	77.2037461295	0.622152479571	-13.4895411697	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00268 = R00192 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)C(=O)O = O=CC(O)CCC(=O)O	1	-443.71599016	-530.912512088	6.77373258847	-52.4510049805	-112.522051267	-179.119061381	-263.41882585	-353.28434613	-442.197179118	-619.606495398	-708.297456221	-796.979401917	6.77373258847	-52.4510049805	-112.522051267	-179.119061381	-263.41882585	-353.28434613	-442.197179118	-619.606495398	-708.297456221	-796.979401917	-885.573721878	-973.330177773	-1055.18989792	-1122.89689625
R00222 + C00282 = R00223 + C00001	-1.82325477277	39.531901145	0.899061483247	-19.4934960322	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00222 = R00223 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CCO = O=CC(O)C(=O)CCO	1	-483.76308011	-544.306973113	-12.8905815714	-72.1316996404	-132.340846615	-199.070396373	-280.011185952	-367.587136813	-456.112699099	-628.936467732	-700.589826244	-759.907366219	-12.8905815714	-72.1316996404	-132.340846615	-199.070396373	-280.011185952	-367.587136813	-456.112699099	-628.936467732	-700.589826244	-759.907366219	-808.852155326	-855.837409517	-911.753959176	-970.496381585
R00291 + C00282 = R00210 + C00001	-2.67839450863	58.0730836562	0.471867673563	-10.2310584918	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00291 = R00210 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CCO = O=CC(=O)C(O)CCO	1	-479.695064441	-542.946352968	3.17509581161	-56.291248799	-118.388729355	-191.897041374	-277.294992315	-365.605613429	-454.258572838	-631.637259379	-720.324858078	-808.976043707	3.17509581161	-56.291248799	-118.388729355	-191.897041374	-277.294992315	-365.605613429	-454.258572838	-631.637259379	-720.324858078	-808.976043707	-897.274534202	-982.927822272	-1063.21943406	-1147.73085885
R00120 + C00282 = R00332 + C00001	-1.33236541588	28.8884135655	0.897550264809	-19.460729719	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00120 = R00332 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)CO = O=CCC(=O)C(O)CO	1	-479.247562013	-542.796677827	-27.7733249069	-86.9405523111	-146.456100371	-208.927537153	-283.353625133	-369.086724233	-457.107311829	-617.115274976	-679.643454478	-740.176619198	-27.7733249069	-86.9405523111	-146.456100371	-208.927537153	-283.353625133	-369.086724233	-457.107311829	-617.115274976	-679.643454478	-740.176619198	-806.71454583	-888.372684647	-979.042191803	-1069.12823681
R00268 + C00282 = R00187 + C00001	-3.69367820722	80.086515573	0.734020630395	-15.9150720091	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00268 = R00187 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)C(=O)O = O=CCCC(O)C(=O)O	1	-427.538972233	-525.501820914	-1.11046719067	-60.3001452937	-120.03132153	-184.031677294	-261.547869246	-348.344254035	-436.83080731	-614.191451397	-702.882945294	-791.574625549	-1.11046719067	-60.3001452937	-120.03132153	-184.031677294	-261.547869246	-348.344254035	-436.83080731	-614.191451397	-702.882945294	-791.574625549	-880.266324441	-968.958025196	-1057.64972614	-1146.3414271
R00265 + C00282 = R00165 + C00001	-1.43104692317	31.0280309406	0.494841418977	-10.7291763883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00265 = R00165 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC(=O)O = CC(=O)C(=O)CC=O	1	-625.777478208	-591.806212702	73.3840731496	-15.3485457071	-104.441960118	-196.547319394	-299.751472845	-406.832223324	-502.184294831	-680.603248396	-769.387637333	-858.881549466	73.3840731496	-15.3485457071	-104.441960118	-196.547319394	-299.751472845	-406.832223324	-502.184294831	-680.603248396	-769.387637333	-858.881549466	-953.647754701	-1062.3973803	-1179.16148567	-1297.25794675
R00236 + C00282 = R00234 + C00001	-3.45714908236	74.9580792612	0.599481941234	-12.9979974239	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00236 = R00234 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C(=O)O = CC(=O)CC(=O)C=O	1	-621.139712063	-590.255029384	114.706190392	25.7126852635	-65.6602161622	-167.921800529	-282.10695693	-396.213165496	-498.329162722	-684.244810778	-791.478649242	-907.853026577	114.706190392	25.7126852635	-65.6602161622	-167.921800529	-282.10695693	-396.213165496	-498.329162722	-684.244810778	-791.478649242	-907.853026577	-1025.90435737	-1144.1393512	-1262.39288991	-1380.64828492
R00314 + C00282 = R00235 + C00001	-1.72943213668	37.4976340591	0.430103201047	-9.32551911026	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00314 = R00235 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)CO = O=CCC(O)C(=O)CO	1	-470.418609011	-539.843677571	-23.5433767497	-82.7047473085	-142.163506252	-204.202208779	-277.557083414	-362.889777563	-451.191679474	-628.530760328	-717.215587517	-805.842474491	-23.5433767497	-82.7047473085	-142.163506252	-204.202208779	-277.557083414	-362.889777563	-451.191679474	-628.530760328	-717.215587517	-805.842474491	-893.88640298	-976.521783223	-1040.402692	-1098.40428955
R00342 + C00282 = R00157 + C00001	-2.43112438638	52.7117605015	0.681845402029	-14.7838060992	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00342 = R00157 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CC(=O)O = O=CCC(O)C(O)C=O	1	-455.204519521	-534.755054928	-18.4546382613	-77.6160088201	-137.074767764	-199.113470295	-272.468345018	-357.801040203	-446.102952541	-623.44318055	-712.138433117	-800.869248795	-18.4546382613	-77.6160088201	-137.074767764	-199.113470295	-272.468345018	-357.801040203	-446.102952541	-623.44318055	-712.138433117	-800.869248795	-889.921593604	-980.471496041	-1067.81176062	-1139.66424261
R00137 + C00282 = R00135 + C00001	-3.07609389784	66.6960216976	0.602095879412	-13.0546729622	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00137 = R00135 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C(=O)O = CCC(=O)C(=O)C=O	1	-475.802122693	-541.644289408	9.1903284042	-50.4233599036	-113.605917517	-189.559647896	-275.863800466	-364.290387087	-452.95527303	-630.335721881	-719.027395994	-807.719094272	9.1903284042	-50.4233599036	-113.605917517	-189.559647896	-275.863800466	-364.290387087	-452.95527303	-630.335721881	-719.027395994	-807.719094272	-896.410794966	-985.102495901	-1073.79419686	-1162.48589782
R00324 + C00282 = R00346 + C00001	-1.20621851121	26.1532900711	0.417557925255	-9.05351181332	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00324 = R00346 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC(=O)O = CC(O)C(=O)CC=O	1	-474.394790995	-541.173582308	-34.8119732283	-93.9646628524	-153.338733745	-214.69965636	-286.073225455	-370.386226281	-457.875545949	-610.830049174	-671.714311424	-731.142170499	-34.8119732283	-93.9646628524	-153.338733745	-214.69965636	-286.073225455	-370.386226281	-457.875545949	-610.830049174	-671.714311424	-731.142170499	-791.355871585	-858.013710889	-938.88023721	-1026.44617846
R00173 + C00282 = R00306 + C00001	-2.65951919155	57.6638280873	0.552621283645	-11.981962303	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00173 = R00306 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C(=O)O = CC(=O)CC(O)C=O	1	-456.75314318	-535.273019636	-12.4728144239	-71.6562686632	-131.327726679	-194.908739701	-271.611733828	-358.150135386	-446.605229154	-623.962245391	-712.652881732	-801.336308385	-12.4728144239	-71.6562686632	-131.327726679	-194.908739701	-271.611733828	-358.150135386	-446.605229154	-623.962245391	-712.652881732	-801.336308385	-889.945793437	-977.843076914	-1060.50036078	-1129.1865774
R00168 + C00282 = R00304 + C00001	-0.828730195732	17.9685695404	0.598869113855	-12.9847100701	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00168 = R00304 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)CO = O=CCC(O)C(O)CO	1	-483.744566684	-544.300780969	-34.2046474124	-93.353159778	-152.686260557	-213.704478968	-283.906375544	-367.60661985	-455.673285499	-632.986090546	-721.677620726	-810.373983192	-34.2046474124	-93.353159778	-152.686260557	-213.704478968	-283.906375544	-367.60661985	-455.673285499	-632.986090546	-721.677620726	-810.373983192	-899.112269968	-988.211666844	-1078.59901633	-1168.55744043
R00230 + C00282 = R00337 + C00001	-2.55697495794	55.4404588868	0.482073760781	-10.4523473849	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00230 = R00337 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CCO = O=CC(O)C(O)CCO	1	-459.863065783	-536.313188525	-12.6267175272	-71.8141407915	-131.523417388	-195.357799898	-272.504242514	-359.173113714	-447.643831888	-625.002298751	-713.690200199	-802.34624478	-12.6267175272	-71.8141407915	-131.523417388	-195.357799898	-272.504242514	-359.173113714	-447.643831888	-625.002298751	-713.690200199	-802.34624478	-890.693920012	-976.839359936	-1059.52443759	-1145.7986998
R00148 + C00282 = R00171 + C00001	-3.76569014286	81.647881962	0.345646763553	-7.49433041012	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00148 = R00171 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C(=O)O = CCC(O)C(=O)C=O	1	-450.20799524	-533.083878575	7.13916188063	-52.2035158807	-113.302794426	-183.795749399	-267.673947875	-355.767954259	-444.398326518	-621.774965563	-710.466615903	-799.158419461	7.13916188063	-52.2035158807	-113.302794426	-183.795749399	-267.673947875	-355.767954259	-444.398326518	-621.774965563	-710.466615903	-799.158419461	-887.851195965	-976.552636326	-1065.29209072	-1154.02928114
R00211 + C00282 = R00154 + C00001	-2.63286390569	57.0858868458	0.470591149464	-10.203380832	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00211 = R00154 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)CO = O=CC(O)CC(O)CO	1	-457.035566225	-535.367481043	-12.8627056004	-72.0448962848	-131.704288732	-195.203243999	-271.757332031	-358.250594808	-446.700241042	-624.056707328	-712.747900639	-801.436950736	-12.8627056004	-72.0448962848	-131.704288732	-195.203243999	-271.757332031	-358.250594808	-446.700241042	-624.056707328	-712.747900639	-801.436950736	-890.102532405	-978.546960085	-1065.6499112	-1151.79509435
R00184 + C00282 = R00161 + C00001	-3.01833651024	65.4437231319	0.835747126392	-18.1207109818	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00184 = R00161 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C(=O)O = CCC(=O)C(O)C=O	1	-451.380025024	-533.475884767	-8.75614991202	-67.9539653546	-127.761683235	-192.229728666	-270.387561344	-357.323800816	-445.730609335	-615.364342029	-682.872225676	-740.935571481	-8.75614991202	-67.9539653546	-127.761683235	-192.229728666	-270.387561344	-357.323800816	-445.730609335	-615.364342029	-682.872225676	-740.935571481	-788.443086667	-830.682466107	-883.613243874	-941.88427175
R00146 + C00282 = R00351 + C00001	-3.21043534367	69.608819643	0.818806201367	-17.7533969982	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00146 = R00351 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC(=O)O = CC(=O)C(O)CC=O	1	-432.399623755	-527.127552208	-16.7360345284	-75.8850288456	-135.222864083	-196.281226747	-266.628321585	-350.418152886	-438.498634079	-615.812662455	-704.500748427	-793.162485527	-16.7360345284	-75.8850288456	-135.222864083	-196.281226747	-266.628321585	-350.418152886	-438.498634079	-615.812662455	-704.500748427	-793.162485527	-881.550935161	-966.989387652	-1034.85819257	-1092.12814878
R00118 + C00282 = R00150 + C00001	-3.45082710715	74.8210058784	0.887939267455	-19.2523435939	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00118 = R00150 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C(=O)O = CC(O)CC(=O)C=O	1	-454.078824795	-534.378546319	2.89323366664	-56.4056082526	-117.129086054	-186.196071095	-269.135361737	-357.08003501	-445.69458592	-623.069472968	-711.761096497	-800.452789716	2.89323366664	-56.4056082526	-117.129086054	-186.196071095	-269.135361737	-357.08003501	-445.69458592	-623.069472968	-711.761096497	-800.452789716	-889.144489904	-977.836190789	-1066.52789174	-1155.21959271
R00182 + C00282 = R00307 + C00001	-4.82740118859	104.667953941	0.526671871544	-11.4193258524	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00182 = R00307 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C(=O)O = O=CCCC(=O)C=O	1	-431.030892462	-526.669755699	17.3880133756	-42.0286231592	-103.735298953	-176.172834218	-261.091037737	-349.336412927	-437.982615735	-615.360977443	-704.052400193	-792.741770667	17.3880133756	-42.0286231592	-103.735298953	-176.172834218	-261.091037737	-349.336412927	-437.982615735	-615.360977443	-704.052400193	-792.741770667	-881.410235031	-969.871858466	-1056.46458881	-1133.34983541
R00183 + C00282 = R00149 + C00001	-2.43478694095	52.791172193	0.268444527348	-5.82042766418	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00183 = R00149 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C(=O)O = CCC(O)C(O)C=O	1	-455.715985189	-534.926123711	-18.0348863155	-77.1978363308	-136.671937603	-198.829208535	-272.491035494	-357.95317516	-446.272315013	-623.613683192	-712.301510083	-800.95834705	-18.0348863155	-77.1978363308	-136.671937603	-198.829208535	-272.491035494	-357.95317516	-446.272315013	-623.613683192	-712.301510083	-800.95834705	-889.313557179	-975.500221836	-1058.18408121	-1144.41795496
R00199 + C00282 = R00307 + C00001	-2.64403794995	57.3281630327	0.95980329822	-20.8105031022	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00199 = R00307 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCC(=O)O = O=CCCC(=O)C=O	1	-450.292681724	-533.112203474	-17.1072845068	-76.2678921134	-135.719232738	-197.700158705	-270.90170338	-356.168064858	-444.461064446	-621.799818158	-710.490880132	-799.180214528	-17.1072845068	-76.2678921134	-135.719232738	-197.700158705	-270.90170338	-356.168064858	-444.461064446	-621.799818158	-710.490880132	-799.180214528	-887.848675283	-976.310298357	-1062.90302867	-1139.78827526
R00181 + C00282 = R00281 + C00001	-3.52880820441	76.5117959279	0.711587137041	-15.4286678849	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00181 = R00281 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C(=O)O = CC(O)CC(O)C=O	1	-430.813609524	-526.597081559	-10.8876179091	-70.0474798768	-129.491565953	-191.415705782	-264.46405728	-349.662998532	-437.946889502	-615.284560815	-703.975205275	-792.660459756	-10.8876179091	-70.0474798768	-129.491565953	-191.415705782	-264.46405728	-349.662998532	-437.946889502	-615.284560815	-703.975205275	-792.660459756	-881.288282716	-969.358135915	-1053.07898655	-1123.31404638
R00162 + C00282 = R00295 + C00001	-2.24351893268	48.6440896744	0.835231914988	-18.1095401424	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00162 = R00295 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CC(=O)O = O=CCC(=O)CC=O	1	-459.725141603	-536.267057332	-18.9359833063	-78.1060202752	-137.648713078	-200.321351841	-275.206917751	-361.117756416	-449.240444057	-622.388236955	-709.913259276	-794.439185605	-18.9359833063	-78.1060202752	-137.648713078	-200.321351841	-275.206917751	-361.117756416	-449.240444057	-622.388236955	-709.913259276	-794.439185605	-866.234731283	-927.72914739	-987.11950939	-1046.27386409
R00242 + C00282 = R00333 + C00001	-1.85170561582	40.1487737475	0.627878225957	-13.6136870891	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00242 = R00333 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC(=O)O = CC(O)C(O)CC=O	1	-455.069366068	-534.709850453	-31.1121526865	-90.2524382658	-149.504425082	-209.812181677	-277.031795939	-358.450475623	-446.124502087	-623.390826594	-712.081045069	-800.768503348	-31.1121526865	-90.2524382658	-149.504425082	-209.812181677	-277.031795939	-358.450475623	-446.124502087	-623.390826594	-712.081045069	-800.768503348	-889.418908779	-977.704901213	-1062.91936528	-1136.00275541
R00187 + C00282 = R00166 + C00001	-1.28808735377	27.9283744088	0.966301977965	-20.9514078014	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00187 = R00166 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C(=O)O = O=CCCC(O)C=O	1	-486.193078414	-545.119729236	-22.6149570723	-81.7971477567	-141.456540204	-204.955495471	-281.5095835	-368.002846248	-456.452492187	-633.808925999	-722.499824098	-811.185921923	-22.6149570723	-81.7971477567	-141.456540204	-204.955495471	-281.5095835	-368.002846248	-456.452492187	-633.808925999	-722.499824098	-811.185921923	-899.821966839	-987.970010182	-1072.20849874	-1143.3250062
R00192 + C00282 = R00166 + C00001	-1.39395378664	30.2237756995	0.724972796611	-15.7188964247	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00192 = R00166 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCC(=O)O = O=CCCC(O)C=O	1	-470.60342864	-539.905493781	-30.6956125704	-89.8427437889	-149.162266185	-210.064567103	-279.835082616	-363.259209872	-451.282576098	-628.590337717	-717.28176889	-805.977601275	-30.6956125704	-89.8427437889	-149.162266185	-210.064567103	-279.835082616	-363.259209872	-451.282576098	-628.590337717	-717.28176889	-805.977601275	-894.711025121	-983.794313325	-1074.86478268	-1166.96599277
R00119 + C00282 = R00328 + C00001	-3.52568474432	76.44407291	0.676659239349	-14.671359461	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00119 = R00328 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCCO = O=CC(=O)CCCO	1	-452.455757763	-533.835682702	3.43609728364	-55.8627446356	-116.586222437	-185.653207478	-268.59249812	-356.537171393	-445.151722303	-622.526609351	-711.21823288	-799.909926099	3.43609728364	-55.8627446356	-116.586222437	-185.653207478	-268.59249812	-356.537171393	-445.151722303	-622.526609351	-711.21823288	-799.909926099	-888.601626287	-977.293327172	-1065.98502813	-1154.67672909
R00176 + C00282 = R00325 + C00001	-1.23558602253	26.7900379198	0.418261887929	-9.06877516713	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00176 = R00325 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCCC(=O)O = O=CCCCC(=O)O	1	-476.111045095	-541.747613996	-22.0866862201	-81.2426786931	-140.650376962	-202.385514889	-276.636323257	-364.249459766	-453.041466378	-630.44080826	-719.132659044	-807.824374993	-22.0866862201	-81.2426786931	-140.650376962	-202.385514889	-276.636323257	-364.249459766	-453.041466378	-630.44080826	-719.132659044	-807.824374993	-896.516077455	-985.207778567	-1073.89947954	-1162.59118051
R00272 + C00282 = R00319 + C00001	-2.85898830649	61.9887274108	0.844934679266	-18.3199159626	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00272 = R00319 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)CO = O=CCCC(=O)CO	1	-438.838476714	-529.281141023	-20.0712623686	-79.2183935871	-138.537915983	-199.440216902	-269.210732413	-352.634859647	-440.658225643	-617.96596193	-706.657162826	-795.350694431	-20.0712623686	-79.2183935871	-138.537915983	-199.440216902	-269.210732413	-352.634859647	-440.658225643	-617.96596193	-706.657162826	-795.350694431	-884.061307083	-972.93471167	-1062.91633209	-1154.24040395
R00300 + C00282 = R00287 + C00001	-2.23857724648	48.536943787	1.02970508353	-22.3261171064	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00300 = R00287 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CCO = O=CCC(=O)CCO	1	-453.525083707	-534.19333777	-25.3612676977	-84.5139605742	-143.88806399	-205.24931182	-276.626131503	-360.971488309	-448.770089965	-607.884990612	-670.056029152	-729.536666815	-25.3612676977	-84.5139605742	-143.88806399	-205.24931182	-276.626131503	-360.971488309	-448.770089965	-607.884990612	-670.056029152	-729.536666815	-788.747606046	-848.347493749	-911.408001192	-987.117592248
R00201 + C00282 = R00191 + C00001	-0.685601122192	14.8652378114	0.449313779817	-9.74204383968	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00201 = R00191 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CC(=O)O = O=CCC(O)CC=O	1	-486.847900974	-545.33874628	-35.2426179709	-94.3911303366	-153.724231116	-214.742449528	-284.944346105	-368.644590367	-456.711255544	-634.024008523	-722.715065436	-811.406701992	-35.2426179709	-94.3911303366	-153.724231116	-214.742449528	-284.944346105	-368.644590367	-456.711255544	-634.024008523	-722.715065436	-811.406701992	-900.098396513	-988.790096832	-1077.48179773	-1166.17349869
R00339 + C00282 = R00301 + C00001	-2.36493785437	51.2767008054	0.4222951923	-9.15622547422	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00339 = R00301 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCCO = O=CC(O)CCCO	1	-456.04870527	-535.037407856	-19.3279430085	-78.4878049762	-137.931891052	-199.856030882	-272.904382381	-358.103323644	-446.387214721	-623.724897891	-712.41565013	-801.101981875	-19.3279430085	-78.4878049762	-137.931891052	-199.856030882	-272.904382381	-358.103323644	-446.387214721	-623.724897891	-712.41565013	-801.101981875	-889.740523576	-977.912436758	-1062.31385101	-1133.72867126
R00298 + C00282 = R00130 + C00001	-1.03788518889	22.5034785597	1.11415929799	-24.157257607	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00298 = R00130 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCC(=O)O = CC(=O)CCC=O	1	-470.649176197	-539.920794864	-38.3902838268	-97.5287118137	-156.762304892	-216.902684341	-283.276759334	-363.848077053	-451.353932198	-628.599944977	-717.290390179	-805.981965559	-38.3902838268	-97.5287118137	-156.762304892	-216.902684341	-283.276759334	-363.848077053	-451.353932198	-628.599944977	-717.290390179	-805.981965559	-894.673653963	-983.36535367	-1072.05705451	-1160.74875546
R00285 + C00282 = R00261 + C00001	-3.53907318083	76.7343616605	0.603695522935	-13.0893565131	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00285 = R00261 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)C(=O)O = CCCC(=O)C=O	1	-444.18464159	-531.069260888	-1.77013189605	-60.9901336797	-121.005262952	-186.700168415	-266.502309963	-353.843475825	-442.391968954	-619.759520058	-708.451076832	-797.142763376	-1.77013189605	-60.9901336797	-121.005262952	-186.700168415	-266.502309963	-353.843475825	-442.391968954	-619.759520058	-708.451076832	-797.142763376	-885.834462896	-974.526163714	-1063.21786466	-1151.90956562
R00121 + C00282 = R00326 + C00001	-1.85107666916	40.1351368946	0.307846023241	-6.67473286821	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00121 = R00326 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CC(=O)O = CCC(=O)CC=O	1	-452.36885785	-533.806617482	-35.5335542705	-94.6747250069	-153.935465571	-214.321961658	-281.913487403	-363.606304976	-450.649991983	-603.315635478	-664.151589093	-723.463416895	-35.5335542705	-94.6747250069	-153.935465571	-214.321961658	-281.913487403	-363.606304976	-450.649991983	-603.315635478	-664.151589093	-723.463416895	-782.609766318	-841.739423314	-900.867409606	-959.995228813
R00322 + C00282 = R00228 + C00001	-1.29754584242	28.1334538326	0.358660502973	-7.77649495847	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00322 = R00228 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)CO = O=CCCC(O)CO	1	-465.904331063	-538.333797075	-35.9173838877	-95.056571523	-154.297690089	-214.506842037	-281.236441511	-362.17772812	-449.758648095	-627.013784436	-715.704313451	-804.395897212	-35.9173838877	-95.056571523	-154.297690089	-214.506842037	-281.236441511	-362.17772812	-449.758648095	-627.013784436	-715.704313451	-804.395897212	-893.087586455	-981.779286245	-1070.47098709	-1159.16268804
R00206 + C00282 = R00185 + C00001	-1.33187913433	28.8778699844	0.365316535603	-7.92081139077	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00206 = R00185 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CCO = O=CCC(O)CCO	1	-466.045164092	-538.380901185	-35.0785298516	-94.218531404	-153.467707686	-213.750045567	-280.845476254	-362.146542237	-449.798013056	-627.061669972	-715.752277205	-804.443868789	-35.0785298516	-94.218531404	-153.467707686	-213.750045567	-280.845476254	-362.146542237	-449.798013056	-627.061669972	-715.752277205	-804.443868789	-893.135558814	-981.827258682	-1070.51895954	-1159.21066049
R00197 + C00282 = R00170 + C00001	-1.05179350482	22.8050393612	0.9186351779	-19.917893859	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00197 = R00170 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CC(=O)O = CCC(O)CC=O	1	-463.272014673	-537.453372072	-43.0074157915	-102.141333145	-161.330141171	-221.052583464	-284.97383848	-362.266920307	-448.977671694	-626.123271763	-714.812790561	-803.504273286	-43.0074157915	-102.141333145	-161.330141171	-221.052583464	-284.97383848	-362.266920307	-448.977671694	-626.123271763	-714.812790561	-803.504273286	-892.195952425	-980.887651205	-1069.57935195	-1158.27105289
R00274 + C00282 = R00172 + C00001	-2.05556092561	44.5687747668	0.598803260451	-12.983282233	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00274 = R00172 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)C(=O)O = CCCC(O)C=O	1	-453.89629277	-534.317495239	-27.4708249095	-86.6147065128	-145.902218642	-206.526537901	-275.181625858	-357.815202038	-445.708445586	-623.00085018	-711.691200698	-800.377612296	-27.4708249095	-86.6147065128	-145.902218642	-206.526537901	-275.181625858	-357.815202038	-445.708445586	-623.00085018	-711.691200698	-800.377612296	-889.017356828	-977.200818273	-1061.68191694	-1133.24661733
R00212 + C00282 = R00341 + C00001	-1.7321416798	37.5563825085	0.483952941849	-10.4930918828	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00212 = R00341 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCC(=O)O = CC(O)CCC=O	1	-447.637076054	-532.223988958	-38.6631734427	-97.7966826432	-156.981429712	-216.665219885	-280.329486389	-357.18085925	-443.76356754	-620.89233117	-709.581693918	-798.273161036	-38.6631734427	-97.7966826432	-156.981429712	-216.665219885	-280.329486389	-357.18085925	-443.76356754	-620.89233117	-709.581693918	-798.273161036	-886.964838614	-975.656537237	-1064.34823797	-1153.03993891
R00325 + C00282 = R00267 + C00001	-1.11733147257	24.2260368549	0.373893419613	-8.10677581871	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00325 = R00267 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCC(=O)O = O=CCCCC=O	1	-468.631602424	-539.245981456	-38.0107578652	-97.1489440637	-156.380140837	-216.498535338	-282.75643749	-363.202221897	-450.682009017	-627.924839401	-716.615255354	-805.306827809	-38.0107578652	-97.1489440637	-156.380140837	-216.498535338	-282.75643749	-363.202221897	-450.682009017	-627.924839401	-716.615255354	-805.306827809	-893.998515921	-982.690215598	-1071.38191643	-1160.07361738
R00175 + C00282 = R00200 + C00001	-1.16675886683	25.2977240885	0.423622911189	-9.18501314166	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00175 = R00200 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCCCO = O=CCCCCO	1	-459.895734474	-536.32411515	-42.7632996347	-101.896808835	-161.081555904	-220.765346077	-284.429612581	-361.280985442	-447.863693732	-624.992457362	-713.68182011	-802.373287228	-42.7632996347	-101.896808835	-161.081555904	-220.765346077	-284.429612581	-361.280985442	-447.863693732	-624.992457362	-713.68182011	-802.373287228	-891.064964806	-979.756663429	-1068.44836416	-1157.1400651
R00209 + C00282 = R00218 + C00001	-1.3906505758	30.1521553172	0.344616516089	-7.47199253272	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00209 = R00218 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCCC(=O)O = CCCCC=O	1	-442.705328214	-530.574478236	-49.3879032842	-108.517874625	-167.667362097	-227.010039858	-288.109318404	-358.602273377	-442.480471853	-619.204850484	-707.890402432	-796.581488331	-49.3879032842	-108.517874625	-167.667362097	-227.010039858	-288.109318404	-358.602273377	-442.480471853	-619.204850484	-707.890402432	-796.581488331	-885.273127786	-973.964822597	-1062.65652294	-1151.34822385
R00004 + C00282 = R00009	-30.9775837408	671.657519547	0.42006693769	-9.10791234645	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00004 = R00009	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)O = O=C(O)CO	2	230.56795355	-139.472227543	301.566009331	241.971973919	179.108918053	107.61621123	39.7242607109	-21.0214641674	-80.3265277602	-198.601819848	-257.729799673	-316.857618233	301.566009331	241.971973919	179.108918053	107.61621123	39.7242607109	-21.0214641674	-80.3265277602	-198.601819848	-257.729799673	-316.857618233	-375.985420667	-435.113221488	-494.241022147	-553.368822791
R00005 + C00282 = R00002	-30.7340325816	666.376831137	0.916437151734	-19.8702361457	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00005 = R00002	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC=O = O=CCO	2	252.482226646	-129.295039119	284.599565372	225.471764731	166.343964089	107.216163447	48.0883628059	-11.0394378358	-70.1672384774	-188.422839761	-247.550640402	-306.678441044	284.599565372	225.471764731	166.343964089	107.216163447	48.0883628059	-11.0394378358	-70.1672384774	-188.422839761	-247.550640402	-306.678441044	-365.806241685	-424.934042327	-484.061842969	-543.18964361
R00002 + C00282 = R00000	-23.15903494	502.135353521	0.993058188771	-21.5315373018	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00002 = R00000	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCO = OCCO	2	88.2407490296	-205.570280257	208.324324234	149.196523593	90.0687229511	30.9409223095	-28.1868783321	-87.3146789738	-146.442479615	-264.698080899	-323.82588154	-382.953682182	208.324324234	149.196523593	90.0687229511	30.9409223095	-28.1868783321	-87.3146789738	-146.442479615	-264.698080899	-323.82588154	-382.953682182	-442.081482823	-501.209283465	-560.337084107	-619.464884748
R00001 + C00282 = R00006	-21.2198421595	460.089678694	0.218982221021	-4.74798346526	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00001 = R00006	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC=O = CCO	2	46.1950742026	-225.096675373	188.797929118	129.670128477	70.5423278351	11.4145271935	-47.7132734481	-106.84107409	-165.968874731	-284.224476015	-343.352276656	-402.480077298	188.797929118	129.670128477	70.5423278351	11.4145271935	-47.7132734481	-106.84107409	-165.968874731	-284.224476015	-343.352276656	-402.480077298	-461.607877939	-520.735678581	-579.863479223	-638.991279864
R00039 + C00282 = R00021	-34.4388765246	746.705442749	0.547996468223	-11.8816868238	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00039 = R00021	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(O)=O = O=C(O)C(O)C(=O)O	2	253.953481194	-128.611775079	363.699844578	300.908388551	227.251733431	143.906146716	61.2306254074	-8.41320897362	-69.2945958605	-187.75833831	-246.884706071	-305.97930406	363.699844578	300.908388551	227.251733431	143.906146716	61.2306254074	-8.41320897362	-69.2945958605	-187.75833831	-246.884706071	-305.97930406	-364.777877537	-421.008086045	-465.943906877	-498.88189575
R00029 + C00282 = R00015	-34.1802752122	741.098436164	0.338235732743	-7.33364406911	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00029 = R00015	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)O = O=CC(O)C(=O)O	2	300.301944369	-107.087125786	333.550688309	273.094640083	206.154186454	134.347056494	70.9179342386	11.2317488856	-47.9536386047	-166.214591373	-225.333323155	-284.370218046	333.550688309	273.094640083	206.154186454	134.347056494	70.9179342386	11.2317488856	-47.9536386047	-166.214591373	-225.333323155	-284.370218046	-342.622645655	-395.250444296	-433.784776362	-464.717235517
R00029 + C00282 = R00026	-31.5848246821	684.823747998	0.416689754349	-9.03468808829	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00029 = R00026	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)O = O=C(O)C(=O)CO	2	257.921331189	-126.76906933	300.018070026	239.942826377	175.857920955	111.139849047	50.7701652476	-8.49784253741	-67.639846504	-185.897012209	-245.024827074	-304.152629138	300.018070026	239.942826377	175.857920955	111.139849047	50.7701652476	-8.49784253741	-67.639846504	-185.897012209	-245.024827074	-304.152629138	-363.280429922	-422.408230578	-481.536031221	-540.663831863
R00026 + C00282 = R00017	-28.4062240543	615.905170256	0.458408160597	-9.93922865846	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00026 = R00017	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CO = O=C(O)C(O)CO	2	176.884154202	-164.4034739	274.562038837	214.936883102	151.91471881	80.9067800384	14.3790800826	-45.9997094685	-105.262121611	-223.532497054	-282.659083031	-341.773400742	274.562038837	214.936883102	151.91471881	80.9067800384	14.3790800826	-45.9997094685	-105.262121611	-223.532497054	-282.659083031	-341.773400742	-400.767012265	-458.624828302	-509.232292298	-545.67976712
R00015 + C00282 = R00017	-25.8383704771	560.228840604	0.325195940278	-7.05091463691	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00015 = R00017	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)O = O=C(O)C(O)CO	2	135.101899536	-183.807534289	241.30730371	182.062952551	121.896336466	57.9774557458	-5.49080575334	-65.4514177366	-124.670446356	-242.937034735	-302.072703795	-361.277928679	241.30730371	182.062952551	121.896336466	57.9774557458	-5.49080575334	-65.4514177366	-124.670446356	-242.937034735	-302.072703795	-361.277928679	-421.146913377	-485.504731429	-556.705664002	-621.348480311
R00012 + C00282 = R00025	-25.4984514192	552.858698595	0.369531339869	-8.0121969876	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00012 = R00025	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)O = CC(O)C(=O)O	2	113.841420261	-193.681094895	245.314497815	185.965691717	124.872261286	56.3437999864	-13.3567759193	-75.0894162981	-134.522252659	-252.81200519	-311.940116852	-371.067948597	245.314497815	185.965691717	124.872261286	56.3437999864	-13.3567759193	-75.0894162981	-134.522252659	-252.81200519	-311.940116852	-371.067948597	-430.195752348	-489.323553301	-548.451353974	-607.579154619
R00019 + C00282 = R00020	-35.5258060202	770.27230242	0.103550359765	-2.24518407795	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00019 = R00020	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C=O = O=CC(O)C=O	2	359.698150983	-79.5029853615	328.620983703	269.493189617	210.365454536	151.238309483	92.1170628808	33.0546193852	-25.4372713465	-120.013383466	-151.261137398	-179.382905861	328.620983703	269.493189617	210.365454536	151.238309483	92.1170628808	33.0546193852	-25.4372713465	-120.013383466	-151.261137398	-179.382905861	-198.833419773	-204.449257941	-205.17363825	-205.248374468
R00019 + C00282 = R00027	-31.8161585596	689.839540697	0.71085207762	-15.4127302896	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00019 = R00027	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C=O = O=CC(=O)CO	2	275.944938951	-118.398741394	295.49585782	236.368057179	177.240256537	118.112455896	58.984655259	-0.143145335162	-59.2709455018	-177.526494541	-236.653820247	-295.776872499	295.49585782	236.368057179	177.240256537	118.112455896	58.984655259	-0.143145335162	-59.2709455018	-177.526494541	-236.653820247	-295.776872499	-354.857285581	-413.52058845	-468.744827159	-511.349330431
R00023 + C00282 = R00030	-24.3352350513	527.637783143	0.234636224464	-5.0873943505	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00023 = R00030	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)O = O=C(O)CCO	2	100.74800934	-199.761794423	227.131456763	167.979129129	108.6114547	47.519836812	-18.0272706724	-80.8744839115	-140.573690266	-258.895658943	-318.02406631	-377.151927627	227.131456763	167.979129129	108.6114547	47.519836812	-18.0272706724	-80.8744839115	-140.573690266	-258.895658943	-318.02406631	-377.151927627	-436.279734336	-495.407535585	-554.535336287	-613.663136935
R00020 + C00282 = R00014	-24.2691998567	526.206004752	0.612588026709	-13.2821642244	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00020 = R00014	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C=O = O=CC(O)CO	2	108.990965765	-195.93369023	223.73151401	164.603706813	105.475840611	46.3473843845	-12.7869702649	-71.9801277315	-131.743835072	-273.67857231	-360.683209121	-450.784980616	223.73151401	164.603706813	105.475840611	46.3473843845	-12.7869702649	-71.9801277315	-131.743835072	-273.67857231	-360.683209121	-450.784980616	-549.273782552	-659.117206479	-762.727876591	-854.837600982
R00027 + C00282 = R00038	-30.2122871835	655.064321326	0.5506434877	-11.9390796325	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00027 = R00038	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CO = O=C(CO)CO	2	241.169718244	-134.548671263	279.345930518	220.218129877	161.090329235	101.962528594	42.8347279544	-16.2930726628	-75.4208730605	-193.676447513	-252.804004255	-311.929367142	279.345930518	220.218129877	161.090329235	101.962528594	42.8347279544	-16.2930726628	-75.4208730605	-193.676447513	-252.804004255	-311.929367142	-371.032914248	-429.929964748	-487.525535486	-544.00392125
R00027 + C00282 = R00014	-27.9852066551	606.776649955	0.554702401324	-12.0270852006	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00027 = R00014	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CO = O=CC(O)CO	2	192.882061277	-156.973899851	256.920674239	197.792873598	138.665072957	79.5372723176	20.4094717034	-38.7183286646	-97.8461265702	-216.101426889	-275.226491926	-334.326979631	256.920674239	197.792873598	138.665072957	79.5372723176	20.4094717034	-38.7183286646	-97.8461265702	-216.101426889	-275.226491926	-334.326979631	-393.185882398	-449.981841623	-499.092653336	-548.672610673
R00036 + C00282 = R00037	-23.2539807291	504.193972867	0.387075773808	-8.39259628139	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00036 = R00037	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C=O = CC(O)C=O	2	90.2993683756	-204.614238645	209.280365846	150.152565205	91.0247645631	31.8969639215	-27.2308367201	-86.3586373618	-145.486438003	-263.742039287	-322.869839928	-381.99764057	209.280365846	150.152565205	91.0247645631	31.8969639215	-27.2308367201	-86.3586373618	-145.486438003	-263.742039287	-322.869839928	-381.99764057	-441.125441211	-500.253241853	-559.381042495	-618.508843136
R00038 + C00282 = R00024	-22.7674656768	493.645329178	0.601667484536	-13.045384483	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00038 = R00024	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CO = OCC(O)CO	2	79.7507236836	-209.513125511	204.381480909	145.253680267	86.1258796254	26.9980789836	-32.1297216597	-91.2575223187	-150.385323134	-268.640943507	-327.768917688	-386.898452776	204.381480909	145.253680267	86.1258796254	26.9980789836	-32.1297216597	-91.2575223187	-150.385323134	-268.640943507	-327.768917688	-386.898452776	-446.043504469	-505.33496122	-565.527399072	-626.401624567
R00036 + C00282 = R00032	-28.0728404411	608.676730086	0.323616240552	-7.01666350852	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00036 = R00032	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C=O = CC(=O)CO	2	194.782127287	-156.091491855	257.803109382	198.675308741	139.547508099	80.4197074579	21.2919068192	-37.8358937931	-96.9636941419	-215.219263212	-274.346771008	-333.471643563	257.803109382	198.675308741	139.547508099	80.4197074579	21.2919068192	-37.8358937931	-96.9636941419	-215.219263212	-274.346771008	-333.471643563	-392.570200003	-451.409164752	-507.958090241	-553.776156259
R00014 + C00282 = R00024	-25.0963200743	544.139666668	0.637241304802	-13.8166978328	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00014 = R00024	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CO = OCC(O)CO	2	130.24504677	-186.063101039	227.831533071	168.70373243	109.575931788	50.4481311436	-8.67966952469	-67.8074704329	-126.93527374	-245.191168248	-304.321634133	-363.476044402	227.831533071	168.70373243	109.575931788	50.4481311436	-8.67966952469	-67.8074704329	-126.93527374	-245.191168248	-304.321634133	-363.476044402	-422.865740435	-484.25828846	-552.935485339	-620.708139261
R00032 + C00282 = R00016	-20.5831402227	446.284675465	0.474676724441	-10.2919644734	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00032 = R00016	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CO = CC(O)CO	2	32.3900692811	-231.507845648	182.386762097	123.258961456	64.131160814	5.00336017205	-54.1244404725	-113.252241143	-172.380042078	-290.635675575	-349.763769062	-408.89449779	182.386762097	123.258961456	64.131160814	5.00336017205	-54.1244404725	-113.252241143	-172.380042078	-290.635675575	-349.763769062	-408.89449779	-468.051542633	-527.468179168	-589.174854962	-661.612390227
R00037 + C00282 = R00016	-25.5327040077	553.60136493	0.445768757066	-9.66518047916	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00037 = R00016	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C=O = CC(O)CO	2	139.706760439	-181.66899486	232.225609631	173.09780899	113.970008348	54.8422077065	-4.28559293513	-63.4133935768	-122.541194218	-240.796795502	-299.924596143	-359.052396785	232.225609631	173.09780899	113.970008348	54.8422077065	-4.28559293513	-63.4133935768	-122.541194218	-240.796795502	-299.924596143	-359.052396785	-418.180197426	-477.307998068	-536.43579871	-595.563599351
R00033 + C00282 = R00028	-17.1162031858	371.114373285	0.240441363658	-5.21326166884	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00033 = R00028	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(C)=O = CC(C)O	2	-42.7802312064	-266.417619229	147.476985262	88.3491846207	29.2213839791	-29.9064166625	-89.0342173041	-148.162017946	-207.289818587	-325.545419871	-384.673220512	-443.801021154	147.476985262	88.3491846207	29.2213839791	-29.9064166625	-89.0342173041	-148.162017946	-207.289818587	-325.545419871	-384.673220512	-443.801021154	-502.928821795	-562.056622437	-621.184423079	-680.31222372
R00011 + C00282 = R00035	-24.0366816167	521.164532648	0.619469631341	-13.4313715202	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00011 = R00035	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC=O = O=CCCO	2	299.735071776	-107.350386592	114.079071597	84.5151471338	54.9510053872	25.3846910587	-4.20332440894	-34.0059173433	-65.7404230648	-162.056757206	-220.64558417	-279.718221865	114.079071597	84.5151471338	54.9510053872	25.3846910587	-4.20332440894	-34.0059173433	-65.7404230648	-162.056757206	-220.64558417	-279.718221865	-338.840493154	-397.96774073	-457.095486063	-516.223281174
R00035 + C00282 = R00010	-21.8707730597	474.20319502	0.591743555826	-12.8302133646	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00035 = R00010	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCO = OCCCO	2	60.3085905286	-218.542229585	195.352374906	136.224574265	77.0967736231	17.9689729815	-41.1588276601	-100.286628302	-159.414428943	-277.670030227	-336.797830868	-395.92563151	195.352374906	136.224574265	77.0967736231	17.9689729815	-41.1588276601	-100.286628302	-159.414428943	-277.670030227	-336.797830868	-395.92563151	-455.053432151	-514.181232793	-573.309033435	-632.436834076
R00034 + C00282 = R00031	-21.0573236549	456.565944352	0.38143216086	-8.27023118336	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00034 = R00031	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC=O = CCCO	2	42.6713398606	-226.73312976	187.161474731	128.03367409	68.9058734481	9.77807280649	-49.3497278351	-108.477528477	-167.605329118	-285.860930402	-344.988731043	-404.116531685	187.161474731	128.03367409	68.9058734481	9.77807280649	-49.3497278351	-108.477528477	-167.605329118	-285.860930402	-344.988731043	-404.116531685	-463.244332326	-522.372132968	-581.49993361	-640.627734251
R00068 + C00282 = R00095	-33.6261501025	729.083867829	0.48991666335	-10.6223975904	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00068 = R00095	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(=O)C(O)=O = O=C(O)C(=O)C(O)C(=O)O	2	280.600594277	-116.236612572	331.805375825	269.14386417	194.626856653	122.897350097	61.4305315189	2.04713410055	-57.1064454062	-175.362511723	-234.468718391	-293.378159839	331.805375825	269.14386417	194.626856653	122.897350097	61.4305315189	2.04713410055	-57.1064454062	-175.362511723	-234.468718391	-293.378159839	-350.155497228	-387.728163529	-394.446201545	-395.048445493
R00095 + C00282 = R00098	-29.3180302317	635.674997386	0.661392744784	-14.3403505619	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00095 = R00098	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)O = O=C(O)C(O)C(O)C(=O)O	2	152.087118959	-175.919443375	307.585513606	247.255383523	179.558535855	96.9311472247	13.8923606363	-55.735841422	-116.603759303	-235.06756412	-294.211219296	-353.481226835	307.585513606	247.255383523	179.558535855	96.9311472247	13.8923606363	-55.735841422	-116.603759303	-235.06756412	-294.211219296	-353.481226835	-414.220041113	-489.196225295	-581.172602605	-670.873385702
R00071 + C00282 = R00051	-34.6340006316	750.936133393	1.2905199211	-27.9811174558	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00071 = R00051	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)O = O=CC(O)C(=O)C(=O)O	2	326.319281058	-95.0044371834	328.907186345	268.673330282	204.711181543	141.55105214	81.6867650945	22.4861816002	-36.5774098087	-148.637552416	-188.073261089	-215.126390634	328.907186345	268.673330282	204.711181543	141.55105214	81.6867650945	22.4861816002	-36.5774098087	-148.637552416	-188.073261089	-215.126390634	-227.734392492	-230.040175787	-230.294867331	-230.320612513
R00071 + C00282 = R00107	-34.9993127317	758.856848614	0.777356765599	-16.8546882597	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00071 = R00107	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)O = O=CC(=O)C(O)C(=O)O	2	319.255306538	-98.2850114192	341.071152429	280.225644581	212.218004394	141.714745686	79.4698143103	19.9660021599	-39.1959839435	-156.993969806	-212.502413803	-254.529014647	341.071152429	280.225644581	212.218004394	141.714745686	79.4698143103	19.9660021599	-39.1959839435	-156.993969806	-212.502413803	-254.529014647	-277.189458753	-283.413835975	-284.218665983	-284.301771583
R00071 + C00282 = R00103	-32.4621325449	703.845580945	0.704361899212	-15.2720099171	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00071 = R00103	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)O = O=C(O)C(=O)C(=O)CO	2	282.855737914	-115.189303285	305.697345232	245.762269656	183.339914765	121.781887198	62.2429659597	3.07116246904	-56.0610685438	-174.317054841	-233.443925629	-292.562387564	305.697345232	245.762269656	183.339914765	121.781887198	62.2429659597	3.07116246904	-56.0610685438	-174.317054841	-233.443925629	-292.562387564	-351.597168475	-409.830057957	-462.348406718	-500.751306231
R00107 + C00282 = R00050	-32.1606710356	697.309277426	0.765470204942	-16.5969632567	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00107 = R00050	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)O = O=C(O)C(O)C(=O)CO	2	276.603675987	-118.092817903	302.631637687	243.38335961	183.25380385	120.742156104	59.6629785923	0.240549540788	-58.9221680144	-177.61129089	-240.070503531	-313.494970308	302.631637687	243.38335961	183.25380385	120.742156104	59.6629785923	0.240549540788	-58.9221680144	-177.61129089	-240.070503531	-313.494970308	-389.071599185	-451.779749203	-511.216336067	-570.373440619
R00107 + C00282 = R00048	-27.9250212216	605.471706378	0.59516066483	-12.9043032927	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00107 = R00048	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)O = O=CC(O)C(O)C(=O)O	2	182.69608725	-161.704359151	261.089565711	201.815422204	141.45891442	77.9927403708	16.1916237893	-43.3535099652	-102.529634586	-221.250480534	-283.984224207	-360.07904246	261.089565711	201.815422204	141.45891442	77.9927403708	16.1916237893	-43.3535099652	-102.529634586	-221.250480534	-283.984224207	-360.07904246	-454.404215725	-557.915103206	-652.685548665	-742.238859466
R00051 + C00282 = R00094	-26.0909396996	565.705059115	0.5479361078	-11.8803780863	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00051 = R00094	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)O = O=C(O)C(=O)C(O)CO	2	144.499140752	-179.443369705	242.283863249	182.780532914	121.346583675	58.8398510789	-1.16543806415	-60.4025728787	-119.613024407	-244.065281088	-322.877600397	-414.004402076	242.283863249	182.780532914	121.346583675	58.8398510789	-1.16543806415	-60.4025728787	-119.613024407	-244.065281088	-322.877600397	-414.004402076	-518.918844709	-629.20018068	-727.693574331	-817.984151846
R00051 + C00282 = R00048	-28.4457923557	616.763092145	0.450023097359	-9.75742329809	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00051 = R00048	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)O = O=CC(O)C(O)C(=O)O	2	179.002783276	-163.419563223	274.818901958	214.933106667	150.531107434	79.7218040813	15.5400431689	-44.3083192417	-103.582838558	-228.04152776	-306.848006757	-397.916296309	274.818901958	214.933106667	150.531107434	79.7218040813	15.5400431689	-44.3083192417	-103.582838558	-228.04152776	-306.848006757	-397.916296309	-502.293911822	-609.72339323	-705.043977153	-794.654648373
R00103 + C00282 = R00050	-34.501905039	748.072030151	0.514629564177	-11.158223942	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00103 = R00050	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CO = O=C(O)C(O)C(=O)CO	2	308.754729667	-103.16157515	336.03239577	275.873685422	210.158844366	138.70196548	74.91677783	15.1623401189	-44.030132527	-162.261254967	-221.102040818	-277.434646503	336.03239577	275.873685422	210.158844366	138.70196548	74.91677783	15.1623401189	-44.030132527	-162.261254967	-221.102040818	-277.434646503	-316.636938576	-327.336576333	-335.059644445	-355.896955084
R00065 + C00282 = R00088	-27.7348608368	601.348639406	0.56106025047	-12.1649364038	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00065 = R00088	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)O = O=C(O)CC(O)C(=O)O	2	118.4416961	-191.544684812	291.40378602	231.576274097	167.00899726	89.0947814756	5.05755777599	-69.4428405292	-132.014891078	-250.713393234	-309.845291906	-368.973502424	291.40378602	231.576274097	167.00899726	89.0947814756	5.05755777599	-69.4428405292	-132.014891078	-250.713393234	-309.845291906	-368.973502424	-428.101344054	-487.229148794	-546.356949846	-605.484750528
R00103 + C00282 = R00094	-27.9652951983	606.344928756	0.42276139115	-9.16633362105	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00103 = R00094	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CO = O=C(O)C(=O)C(O)CO	2	181.512001089	-162.25425957	262.497948396	202.695837574	139.722094487	75.6132600544	15.282605104	-43.9833097142	-103.125121638	-221.38153463	-280.502691823	-339.564161113	262.497948396	202.695837574	139.722094487	75.6132600544	15.282605104	-43.9833097142	-103.125121638	-221.38153463	-280.502691823	-339.564161113	-398.051824693	-452.406054477	-498.63579091	-550.549214094
R00050 + C00282 = R00084	-21.0026506923	455.380522442	0.528732217828	-11.4639983835	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00050 = R00084	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CO = O=C(O)C(O)C(O)CO	2	32.6175003357	-231.402224591	191.354108062	132.139383909	72.2305034818	9.37482019181	-53.2542020595	-113.061459134	-172.264053333	-290.559246213	-349.971151567	-411.863719185	191.354108062	132.139383909	72.2305034818	9.37482019181	-53.2542020595	-113.061459134	-172.264053333	-290.559246213	-349.971151567	-411.863719185	-490.618873305	-595.700413431	-697.481524716	-788.962593711
R00094 + C00282 = R00084	-27.9222698274	605.412050512	0.51645952073	-11.1979011515	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00094 = R00084	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CO = O=C(O)C(O)C(O)CO	2	168.164655589	-168.452888634	268.745206973	209.173883295	146.523904898	76.3201771543	10.2366222035	-50.0591577638	-109.312412684	-227.582315014	-286.713849024	-345.877553039	268.745206973	209.173883295	146.523904898	76.3201771543	10.2366222035	-50.0591577638	-109.312412684	-227.582315014	-286.713849024	-345.877553039	-405.347335651	-466.77428375	-530.048726714	-590.453683164
R00041 + C00282 = R00079	-33.3608035582	723.33061079	0.756758716395	-16.4080803268	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00041 = R00079	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)O = CC(=O)C(O)C(=O)O	2	283.422039398	-114.926307708	324.902081921	265.072815116	200.864459339	129.077619155	63.5491669272	3.44300028156	-55.7882398563	-174.05376761	-233.167861697	-292.158376944	324.902081921	265.072815116	200.864459339	129.077619155	63.5491669272	3.44300028156	-55.7882398563	-174.05376761	-233.167861697	-292.158376944	-349.988391071	-400.466947508	-436.802004775	-467.290043707
R00041 + C00282 = R00099	-25.8938626277	561.432024186	0.572134112791	-12.4050404402	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00041 = R00099	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)O = CC(O)C(=O)C(=O)O	2	135.71237198	-183.524025314	242.13967046	182.530609898	120.175207268	55.1333091015	-5.88152944315	-65.2422011974	-124.39384118	-242.652003249	-301.779210505	-360.900842291	242.13967046	182.530609898	120.175207268	55.1333091015	-5.88152944315	-65.2422011974	-124.39384118	-242.652003249	-301.779210505	-360.900842291	-419.967093304	-478.495098701	-532.795622881	-573.701766284
R00048 + C00282 = R00084	-25.4568730796	551.957194955	0.657966726611	-14.2660674646	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00048 = R00084	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)O = O=C(O)C(O)C(O)CO	2	131.264190538	-185.589801372	235.097062009	175.908203286	116.226274883	54.3251178959	-7.58196528557	-67.2665176568	-126.45570479	-244.719174598	-303.856548919	-363.078765061	235.097062009	175.908203286	116.226274883	54.3251178959	-7.58196528557	-67.2665176568	-126.45570479	-244.719174598	-303.856548919	-363.078765061	-423.085374795	-487.364177456	-553.811430148	-614.896292893
R00099 + C00282 = R00043	-26.3451837468	571.217591258	0.683752771891	-14.8251617878	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00099 = R00043	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)O = CC(O)C(O)C(=O)O	2	133.380859692	-184.606800899	253.200618192	193.793807381	132.263343533	63.1190710408	-5.08662318137	-66.1158900897	-125.457376422	-243.736615881	-302.863110294	-361.975721359	253.200618192	193.793807381	132.263343533	63.1190710408	-5.08662318137	-66.1158900897	-125.457376422	-243.736615881	-302.863110294	-361.975721359	-420.953185119	-478.73453431	-531.414151374	-584.067360134
R00044 + C00282 = R00089	-32.0763113422	695.480186338	0.755840050734	-16.388161772	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00044 = R00089	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C=O = O=CC(=O)C(=O)CO	2	281.585608672	-115.779162897	298.115390024	238.987589382	179.859788741	120.731988104	61.604187509	2.47638733148	-56.6514086688	-174.906499414	-234.029659728	-293.111149108	298.115390024	238.987589382	179.859788741	120.731988104	61.604187509	2.47638733148	-56.6514086688	-174.906499414	-234.029659728	-293.111149108	-351.784798892	-407.082910453	-449.839244886	-481.94183475
R00079 + C00282 = R00043	-18.7661088482	406.887710352	0.573066297428	-12.4252521142	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00079 = R00043	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)O = CC(O)C(O)C(=O)O	2	-16.7601020278	-254.333633768	169.309091467	110.1224869	50.4449761999	-11.954354276	-75.6464348147	-135.930206832	-195.192093009	-313.463966783	-372.603574365	-431.847301969	169.309091467	110.1224869	50.4449761999	-11.954354276	-75.6464348147	-135.930206832	-195.192093009	-313.463966783	-372.603574365	-431.847301969	-492.061002615	-557.891800766	-628.536884743	-691.608197974
R00044 + C00282 = R00062	-34.0662661927	738.626486903	0.99523392415	-21.5787117051	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00044 = R00062	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C=O = O=CC(=O)C(O)C=O	2	166.561419271	-169.197446212	402.866546126	314.175349567	225.488691551	136.847311406	48.6482603561	-35.9412979195	-107.714213887	-228.564997246	-287.504358772	-344.663320678	402.866546126	314.175349567	225.488691551	136.847311406	48.6482603561	-35.9412979195	-107.714213887	-228.564997246	-287.504358772	-344.663320678	-392.426204384	-426.803617259	-456.965212307	-486.590441344
R00062 + C00282 = R00076	-32.9389733182	714.184466433	0.819004093681	-17.7576877094	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00062 = R00076	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C=O = O=CC(O)C(=O)CO	2	458.973043327	-33.3988193343	221.35802334	191.793619521	162.224685304	132.610554664	102.554909384	68.8979124226	22.5053412476	-85.8132076355	-124.287424704	-154.37781621	221.35802334	191.793619521	162.224685304	132.610554664	102.554909384	68.8979124226	22.5053412476	-85.8132076355	-124.287424704	-154.37781621	-181.450130393	-209.671404605	-239.041939433	-268.585647975
R00089 + C00282 = R00081	-31.3075150699	678.811107122	0.460437034289	-9.9832187993	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00089 = R00081	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CO = O=C(CO)C(=O)CO	2	264.91653869	-123.520431125	290.374104044	231.246303403	172.118502762	112.990702126	53.862901547	-5.26489847072	-64.3926928733	-182.647607909	-241.769174117	-300.835042029	290.374104044	231.246303403	172.118502762	112.990702126	53.862901547	-5.26489847072	-64.3926928733	-182.647607909	-241.769174117	-300.835042029	-359.381966001	-414.975834951	-468.907148374	-526.656566755
R00062 + C00282 = R00100	-25.8559822755	560.610700496	0.773727642236	-16.7760014254	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00062 = R00100	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C=O = O=CC(=O)C(O)CO	2	304.886772226	-104.957889887	150.766917124	121.2025124	91.6335691375	62.0193480354	31.9627981712	-1.7032411497	-48.1858895981	-163.842254027	-223.12169077	-283.855988238	150.766917124	121.2025124	91.6335691375	62.0193480354	31.9627981712	-1.7032411497	-48.1858895981	-163.842254027	-223.12169077	-283.855988238	-351.196574672	-420.233592561	-481.868042038	-541.290585719
R00062 + C00282 = R00059	-27.835693985	603.534908768	0.583342279572	-12.6480564728	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00062 = R00059	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C=O = O=CC(O)C(O)C=O	2	347.810874211	-85.0235451822	170.701466158	141.137061433	111.568118169	81.9538970481	51.897347	18.2313058401	-28.2513609983	-143.909747817	-203.207524089	-264.12078248	170.701466158	141.137061433	111.568118169	81.9538970481	51.897347	18.2313058401	-28.2513609983	-143.909747817	-203.207524089	-264.12078248	-332.893991586	-405.616633017	-461.500219676	-498.723956719
R00089 + C00282 = R00100	-28.460819914	617.088920416	0.489880622552	-10.6216161522	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00089 = R00100	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CO = O=CC(=O)C(O)CO	2	203.194502179	-152.184708181	261.709538248	202.581737606	143.453936968	84.3261363587	25.1983360393	-33.9294613797	-93.0572297952	-211.309286838	-270.404924793	-329.216694787	261.709538248	202.581737606	143.453936968	84.3261363587	25.1983360393	-33.9294613797	-93.0572297952	-211.309286838	-270.404924793	-329.216694787	-385.646515143	-433.762834346	-482.802544438	-539.747727292
R00040 + C00282 = R00053	-26.4168657796	572.771804676	0.70276908141	-15.2374743616	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00040 = R00053	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)O = O=CC(O)CC(=O)O	2	149.125434659	-177.294876593	246.349924976	187.184053156	127.691962902	66.0392722913	1.96583288288	-58.811829807	-118.145359791	-236.431156821	-295.622654523	-355.368149414	246.349924976	187.184053156	127.691962902	66.0392722913	1.96583288288	-58.811829807	-118.145359791	-236.431156821	-295.622654523	-355.368149414	-419.406388971	-496.131831688	-576.219226384	-643.851042112
R00040 + C00282 = R00058	-29.2448059023	634.087343813	0.18383430507	-3.98590459424	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00040 = R00058	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)O = O=C(O)CC(=O)CO	2	212.509207535	-147.858874004	273.717680366	214.557668833	155.122402101	93.9027897703	30.904002905	-29.438915054	-88.7153239877	-206.993806788	-266.177683685	-325.84786121	273.717680366	214.557668833	155.122402101	93.9027897703	30.904002905	-29.438915054	-88.7153239877	-206.993806788	-266.177683685	-325.84786121	-389.162092761	-460.623433576	-527.237699762	-587.620766798
R00093 + C00282 = R00109	-24.1870086977	524.423931934	0.287270761482	-6.22861901399	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00093 = R00109	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)O = O=C(O)C(=O)CCO	2	100.696146137	-199.785880168	227.358717384	167.992481243	107.079683096	43.6788919259	-17.1590378132	-76.5659130923	-136.253066725	-276.39774687	-362.908558257	-451.360324875	227.358717384	167.992481243	107.079683096	43.6788919259	-17.1590378132	-76.5659130923	-136.253066725	-276.39774687	-362.908558257	-451.360324875	-540.027783938	-628.717058191	-717.408516457	-806.10019315
R00093 + C00282 = R00055	-28.2475777095	612.465392276	0.807186055081	-17.5014484056	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00093 = R00055	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)O = O=CCC(O)C(=O)O	2	174.253476452	-165.625184656	275.984081067	216.436110246	153.946665535	84.0417433328	18.0455305809	-42.2938499481	-102.082168225	-242.238072531	-328.748986043	-417.200762874	275.984081067	216.436110246	153.946665535	84.0417433328	18.0455305809	-42.2938499481	-102.082168225	-242.238072531	-328.748986043	-417.200762874	-505.868222958	-594.557497313	-683.24895559	-771.940632283
R00089 + C00282 = R00076	-35.3262503912	765.945527295	0.418510829463	-9.07417272997	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00089 = R00076	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CO = O=CC(O)C(=O)CO	2	352.563614223	-82.8163293454	330.109952746	270.982153009	211.854361417	152.72665127	93.5997555346	34.4810004755	-24.5566906666	-135.470932164	-173.761350443	-201.929214476	330.109952746	270.982153009	211.854361417	152.72665127	93.5997555346	34.4810004755	-24.5566906666	-135.470932164	-173.761350443	-201.929214476	-218.090762581	-225.391338107	-242.16713355	-269.233481265
R00053 + C00282 = R00056	-25.0326051394	542.758196262	0.965622055426	-20.9366656868	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00053 = R00056	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)O = O=C(O)CC(O)CO	2	120.888641931	-190.408300836	231.463035982	172.319706875	113.039981699	52.6663968087	-10.4703313685	-71.793897914	-131.246438846	-249.539618841	-308.668717875	-367.806109341	231.463035982	172.319706875	113.039981699	52.6663968087	-10.4703313685	-71.793897914	-131.246438846	-249.539618841	-308.668717875	-367.806109341	-427.029090094	-487.071756788	-552.919670745	-632.902789132
R00058 + C00282 = R00056	-22.140737459	480.056576624	0.654297876203	-14.1865192667	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00058 = R00056	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CO = O=C(O)CC(O)CO	2	56.1187885541	-220.48801186	203.451572157	144.302382763	84.9658340662	24.1591708947	-40.0522098257	-101.810521102	-161.320183085	-279.62067731	-338.757397148	-397.97010598	203.451572157	144.302382763	84.9658340662	24.1591708947	-40.0522098257	-101.810521102	-161.320183085	-279.62067731	-338.757397148	-397.97010598	-457.91709474	-523.223863335	-602.544905801	-689.77677288
R00109 + C00282 = R00049	-25.235944311	547.167006348	0.372764557122	-8.08229976574	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00109 = R00049	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCO = O=C(O)C(O)CCO	2	110.808798079	-195.089472314	241.246060747	181.895844216	120.806917911	52.7281878758	-15.4443063001	-76.581978189	-135.938479217	-254.219595479	-313.347628406	-372.475452276	241.246060747	181.895844216	120.806917911	52.7281878758	-15.4443063001	-76.581978189	-135.938479217	-254.219595479	-313.347628406	-372.475452276	-431.603255241	-490.731056114	-549.858856779	-608.986657423
R00076 + C00282 = R00078	-22.6171217292	490.385564188	0.352350271434	-7.63967620275	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00076 = R00078	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CO = O=C(CO)C(O)CO	2	75.9783029054	-211.265072149	203.597788172	144.469986625	85.3421769348	26.2142858051	-32.914419683	-92.051265308	-151.269169458	-276.865471521	-356.824667505	-446.852923581	203.597788172	144.469986625	85.3421769348	26.2142858051	-32.914419683	-92.051265308	-151.269169458	-276.865471521	-356.824667505	-446.852923581	-548.38854881	-655.926989296	-752.334744268	-842.17115411
R00081 + C00282 = R00078	-26.6695932852	578.251455089	0.536359964152	-11.6293835608	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00081 = R00078	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CO = O=C(CO)C(O)CO	2	164.356849166	-170.221268688	243.673338555	184.545537914	125.417737272	66.2899366301	7.16213598596	-51.9656646804	-111.09346557	-229.349094094	-288.47714215	-347.607394347	243.673338555	184.545537914	125.417737272	66.2899366301	7.16213598596	-51.9656646804	-111.09346557	-229.349094094	-288.47714215	-347.607394347	-406.757643709	-466.002790771	-525.255027763	-584.408366939
R00100 + C00282 = R00114	-27.1660029509	589.014634282	0.784425393432	-17.0079506017	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00100 = R00114	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CO = O=CC(O)C(O)CO	2	175.119862267	-165.222827176	248.672099369	189.544298727	130.416498083	71.2886974123	12.1608964808	-46.9669070593	-106.094736686	-224.353525743	-283.510250207	-342.921865652	248.672099369	189.544298727	130.416498083	71.2886974123	12.1608964808	-46.9669070593	-106.094736686	-224.353525743	-283.510250207	-342.921865652	-404.441862563	-472.580895567	-538.436887271	-598.778238749
R00106 + C00282 = R00073	-34.2952770141	743.591910984	0.501575087268	-10.8751761209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00106 = R00073	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C=O = CC(=O)C(O)C=O	2	330.144999654	-93.2277385523	319.819453454	260.691653601	201.563860841	142.436139021	83.3091265643	24.189205134	-34.860066347	-146.513378757	-185.657768998	-214.343902207	319.819453454	260.691653601	201.563860841	142.436139021	83.3091265643	24.189205134	-34.860066347	-146.513378757	-185.657768998	-214.343902207	-231.140485574	-235.112711229	-235.586187454	-235.634502713
R00059 + C00282 = R00114	-25.45807409	551.983235323	0.878583838921	-19.0494987247	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00059 = R00114	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C=O = O=CC(O)C(O)CO	2	138.088569594	-182.420497456	231.474224761	172.346424119	113.218623477	54.0908228244	-5.03697792322	-64.1647796244	-123.292590861	-241.549357527	-300.687742463	-359.920396985	231.474224761	172.346424119	113.218623477	54.0908228244	-5.03697792322	-64.1647796244	-123.292590861	-241.549357527	-300.687742463	-359.920396985	-420.007771224	-484.461180687	-556.068035208	-638.608193325
R00055 + C00282 = R00049	-21.2099172468	459.87448624	0.694386792442	-15.0557291531	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00055 = R00049	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)O = O=C(O)C(O)CCO	2	38.0004079985	-228.902353146	192.968511744	133.800029893	74.2877501535	12.7131511489	-50.3010600141	-110.506226653	-169.761563037	-288.031455139	-347.159385939	-406.287199597	192.968511744	133.800029893	74.2877501535	12.7131511489	-50.3010600141	-110.506226653	-169.761563037	-288.031455139	-347.159385939	-406.287199597	-465.41500154	-524.542802312	-583.670602967	-642.79840361
R00076 + C00282 = R00114	-20.356638037	441.373643749	1.02094227621	-22.13612148	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00076 = R00114	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CO = O=CC(O)C(O)CO	2	26.9663665691	-234.026662686	180.836228197	121.70842665	62.5806169592	3.45272582674	-55.6759796888	-114.812825589	-174.030732489	-299.627337091	-379.58928123	-469.644802637	180.836228197	121.70842665	62.5806169592	3.45272582674	-55.6759796888	-114.812825589	-174.030732489	-299.627337091	-379.58928123	-469.644802637	-571.4330718	-680.387848481	-778.507754834	-868.72794145
R00100 + C00282 = R00078	-29.3751039872	636.912473406	0.832912213877	-18.0592442669	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00100 = R00078	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CO = O=C(CO)C(O)CO	2	223.017717288	-142.97862617	270.916269814	211.788469172	152.660668527	93.5328678596	34.4050669557	-24.7227363094	-83.8505631859	-202.109049703	-261.263026013	-320.647376127	270.916269814	211.788469172	152.660668527	93.5328678596	34.4050669557	-24.7227363094	-83.8505631859	-202.109049703	-261.263026013	-320.647376127	-381.914729105	-448.637425914	-512.781266236	-572.73884094
R00106 + C00282 = R00042	-31.4690373492	682.313241256	0.528303953746	-11.4547127404	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00106 = R00042	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C=O = CC(=O)C(=O)CO	2	268.418639774	-121.89402342	292.000575285	232.872774643	173.744974002	114.617173361	55.4893727243	-3.6384278652	-62.7662279861	-181.021771985	-240.149051871	-299.271646121	292.000575285	232.872774643	173.744974002	114.617173361	55.4893727243	-3.6384278652	-62.7662279861	-181.021771985	-240.149051871	-299.271646121	-358.347498629	-416.967060583	-471.884259012	-513.885059089
R00106 + C00282 = R00074	-27.1651426391	588.995980958	0.704958318628	-15.2849415124	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00106 = R00074	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C=O = CC(O)C(=O)C=O	2	175.10138017	-165.231410431	248.663186942	189.5353863	130.407585658	71.2797850175	12.1519843823	-46.9758161953	-106.103616196	-224.359147004	-283.486306981	-342.607702726	248.663186942	189.5353863	130.407585658	71.2797850175	12.1519843823	-46.9758161953	-106.103616196	-224.359147004	-283.486306981	-342.607702726	-401.671629523	-460.177582818	-514.334533172	-555.005692687
R00114 + C00282 = R00052	-23.2903214413	504.981914006	0.802801602631	-17.4063844883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00114 = R00052	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CO = OCC(O)C(O)CO	2	91.0872756684	-204.248327308	209.646342251	150.518541609	91.3907409672	32.2629403197	-26.8648603804	-85.9926616077	-145.120468105	-263.376713534	-322.510367538	-381.696454564	209.646342251	150.518541609	91.3907409672	32.2629403197	-26.8648603804	-85.9926616077	-145.120468105	-263.376713534	-322.510367538	-381.696454564	-441.3835187	-504.490223832	-572.419806215	-635.060252215
R00110 + C00282 = R00102	-20.7595437056	450.109464601	0.724942067963	-15.7182301646	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00110 = R00102	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)O = CC(O)CC(=O)O	2	24.704461573	-235.07711201	190.335853006	131.195497737	71.9437347752	11.7157743587	-52.3875012502	-115.901413988	-175.858688927	-294.214059247	-353.3427754	-412.470667601	190.335853006	131.195497737	71.9437347752	11.7157743587	-52.3875012502	-115.901413988	-175.858688927	-294.214059247	-353.3427754	-412.470667601	-471.598477399	-530.726278956	-589.854079689	-648.98188034
R00042 + C00282 = R00086	-24.4605446789	530.354752756	0.431788942247	-9.36206943527	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00042 = R00086	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CO = CC(O)C(=O)CO	2	116.460150366	-192.464932735	221.429667716	162.301867074	103.174066433	44.0462657916	-15.0815348463	-74.2093354516	-133.33713573	-251.592697015	-310.720134057	-369.844300898	221.429667716	162.301867074	103.174066433	44.0462657916	-15.0815348463	-74.2093354516	-133.33713573	-251.592697015	-310.720134057	-369.844300898	-428.935980905	-487.723043363	-544.711085922	-600.556179236
R00078 + C00282 = R00052	-20.9170767324	453.525103567	0.578169139664	-12.5358921947	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00078 = R00052	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CO = OCC(O)C(O)CO	2	39.6304493321	-228.145347074	185.749353047	126.621552405	67.4937517626	8.3659511124	-50.7618496153	-109.889651118	-169.017460366	-287.274008334	-346.410410492	-405.623762849	185.749353047	126.621552405	67.4937517626	8.3659511124	-50.7618496153	-109.889651118	-169.017460366	-287.274008334	-346.410410492	-405.623762849	-465.563470919	-530.086512246	-599.72824601	-662.752468785
R00074 + C00282 = R00086	-28.357393049	614.846413957	0.657152630352	-14.2484161889	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00074 = R00086	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C=O = CC(O)C(=O)CO	2	200.951810874	-153.22623449	260.668367294	201.540566652	142.41276601	83.2849653689	24.1571647297	-34.9706358875	-94.0984362854	-212.354010761	-271.481567714	-330.606933059	260.668367294	201.540566652	142.41276601	83.2849653689	24.1571647297	-34.9706358875	-94.0984362854	-212.354010761	-271.481567714	-330.606933059	-389.710538777	-448.611209895	-506.359500527	-563.534234404
R00073 + C00282 = R00047	-23.7979588978	515.98853472	0.489667653012	-10.616998536	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00073 = R00047	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C=O = CC(=O)C(O)CO	2	101.646265811	-199.34463592	215.397325798	156.269524368	97.1417158447	38.0138363869	-21.1147523903	-80.2504317459	-139.456756575	-264.314099681	-343.420338601	-432.940191078	215.397325798	156.269524368	97.1417158447	38.0138363869	-21.1147523903	-80.2504317459	-139.456756575	-264.314099681	-343.420338601	-432.940191078	-533.913321328	-644.141939985	-745.098135305	-836.129069401
R00042 + C00282 = R00047	-26.7967082188	581.007567434	0.515458084764	-11.1761879667	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00042 = R00047	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CO = CC(=O)C(O)CO	2	167.112988677	-168.941292346	244.953262673	185.825462031	126.69766139	67.569860753	8.4420601559	-50.6857400405	-109.81353623	-228.068647746	-287.191997022	-346.275388458	244.953262673	185.825462031	126.69766139	67.569860753	8.4420601559	-50.6857400405	-109.81353623	-228.068647746	-287.191997022	-346.275388458	-404.969249567	-460.550531924	-507.063005042	-556.141454318
R00104 + C00282 = R00108	-23.698424503	513.830424995	0.563725763314	-12.2227301861	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00104 = R00108	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)O = CCC(O)C(=O)O	2	76.295252858	-211.117877699	226.408955043	167.161401791	106.914617437	40.9829484711	-29.4577809007	-92.334175133	-151.940806415	-270.250619759	-329.378914686	-388.506764758	226.408955043	167.161401791	106.914617437	40.9829484711	-29.4577809007	-92.334175133	-151.940806415	-270.250619759	-329.378914686	-388.506764758	-447.634570342	-506.762371478	-565.890172169	-625.017972816
R00073 + C00282 = R00072	-18.7067928107	405.601617062	0.528722922508	-11.463796842	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00073 = R00072	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C=O = CC(O)C(O)C=O	2	-8.74064833975	-250.609326287	164.132628688	105.004827258	45.8770187352	-13.250860722	-72.3794494931	-131.515128788	-190.72145301	-315.578729367	-394.684361758	-484.198176235	164.132628688	105.004827258	45.8770187352	-13.250860722	-72.3794494931	-131.515128788	-190.72145301	-315.578729367	-394.684361758	-484.198176235	-585.113536777	-694.943700025	-795.150631588	-885.947316614
R00074 + C00282 = R00072	-25.7096485188	557.437884668	0.644573826725	-13.9756819397	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00074 = R00072	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C=O = CC(O)C(O)C=O	2	143.543308725	-179.887266822	234.007282787	174.879482145	115.751681504	56.6238808674	-2.50391972485	-61.6317198725	-120.759515575	-239.014573534	-298.13743619	-357.21598813	234.007282787	174.879482145	115.751681504	56.6238808674	-2.50391972485	-61.6317198725	-120.759515575	-239.014573534	-298.13743619	-357.21598813	-415.864005242	-471.16044085	-517.683898284	-567.857739054
R00072 + C00282 = R00083	-24.5922744259	533.210923715	0.341196679011	-7.39784345412	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00072 = R00083	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C=O = CC(O)C(O)CO	2	119.316292325	-191.138514343	222.75614186	163.628341218	104.500540576	45.37273993	-13.7550607582	-72.8828618652	-132.010667161	-250.266780376	-309.399233638	-368.573431243	222.75614186	163.628341218	104.500540576	45.37273993	-13.7550607582	-72.8828618652	-132.010667161	-250.266780376	-309.399233638	-368.573431243	-428.152688116	-490.846372509	-560.982261822	-626.846322557
R00086 + C00282 = R00083	-21.7502577582	471.590176225	0.596523886342	-12.9338607298	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00086 = R00083	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CO = CC(O)C(O)CO	2	57.6955719745	-219.755739249	194.138864779	135.011064138	75.883263496	16.7554628544	-42.3723377868	-101.500138424	-160.627939024	-278.883535723	-338.011294688	-397.138678887	194.138864779	135.011064138	75.883263496	16.7554628544	-42.3723377868	-101.500138424	-160.627939024	-278.883535723	-338.011294688	-397.138678887	-456.262347156	-515.351796038	-574.262852154	-633.126019781
R00054 + C00282 = R00101	-23.3511266822	506.300296281	0.572289774242	-12.4084154996	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00054 = R00101	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C=O = O=CC(=O)CCO	2	224.813251619	-142.144763639	139.341853619	109.774127611	80.1720329828	50.2323114795	17.4142250376	-27.2387510611	-83.3602564434	-201.23768276	-260.36157099	-319.484790556	139.341853619	109.774127611	80.1720329828	50.2323114795	17.4142250376	-27.2387510611	-83.3602564434	-201.23768276	-260.36157099	-319.484790556	-378.570311742	-437.283136334	-492.865434909	-536.231857199
R00054 + C00282 = R00077	-28.6991701746	622.256842685	0.566310544263	-12.2787735362	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00054 = R00077	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C=O = O=CCC(=O)CO	2	344.15809568	-86.7199288688	188.888969687	159.321250387	129.719222846	99.7801722008	66.9687924079	22.3826908245	-33.0885558445	-127.067611809	-158.44919602	-188.209919834	188.888969687	159.321250387	129.719222846	99.7801722008	66.9687924079	22.3826908245	-33.0885558445	-127.067611809	-158.44919602	-188.209919834	-217.793670069	-247.359557076	-276.923656082	-306.487576272
R00047 + C00282 = R00083	-19.5317662452	423.488732316	0.352983484298	-7.65340555561	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00047 = R00083	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CO = CC(O)C(O)CO	2	9.59410443311	-242.094499769	171.800149691	112.67234905	53.5445484077	-5.58325223793	-64.71105292	-123.838853966	-182.966658655	-301.222705122	-360.354551854	-419.522711459	171.800149691	112.67234905	53.5445484077	-5.58325223793	-64.71105292	-123.838853966	-182.966658655	-301.222705122	-360.354551854	-419.522711459	-479.044198625	-541.339427608	-610.726053164	-676.355864829
R00117 + C00282 = R00061	-24.8289395447	538.342308654	0.0277962349069	-0.602679354767	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00117 = R00061	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(C)=O = CC(=O)C(C)O	2	124.447706609	-188.755438718	225.13916107	166.011360428	106.883559787	47.7557591457	-11.3720414917	-70.499842091	-129.627642309	-247.88319703	-307.010574384	-366.134142915	225.13916107	166.011360428	106.883559787	47.7557591457	-11.3720414917	-70.499842091	-129.627642309	-247.88319703	-307.010574384	-366.134142915	-425.219698998	-483.93252708	-539.514826004	-582.881248328
R00054 + C00282 = R00085	-26.1765513509	567.561295219	0.678020989022	-14.700884985	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00054 = R00085	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C=O = O=CCC(O)C=O	2	286.074266669	-113.694589158	167.791997126	138.224271117	108.622176489	78.6824549887	45.8643685747	1.21139275481	-54.9101098398	-172.787229504	-231.908329871	-291.003659334	167.791997126	138.224271117	108.622176489	78.6824549887	45.8643685747	1.21139275481	-54.9101098398	-172.787229504	-231.908329871	-291.003659334	-349.809201734	-405.672868485	-440.821592869	-447.525620038
R00077 + C00282 = R00115	-22.6564414462	491.238096258	0.358865713551	-7.78094434451	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00077 = R00115	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CO = O=C(CO)CCO	2	73.9551936982	-212.204622529	207.567701457	148.439894106	89.3120263769	30.1835548775	-28.9509524138	-88.1456275778	-147.923687004	-290.077666473	-376.947842344	-465.438850613	207.567701457	148.439894106	89.3120263769	30.1835548775	-28.9509524138	-88.1456275778	-147.923687004	-290.077666473	-376.947842344	-465.438850613	-554.075517391	-642.418927546	-728.080959178	-802.23861388
R00077 + C00282 = R00097	-22.6951344605	492.077040129	0.600016682695	-13.009591715	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00077 = R00097	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CO = O=CCC(O)CO	2	74.7941370428	-211.815009583	207.957315415	148.829508064	89.7016403348	30.5731688354	-28.5613384568	-87.75601363	-147.534073147	-289.688062635	-376.558329584	-465.050248388	207.957315415	148.829508064	89.7016403348	30.5731688354	-28.5613384568	-87.75601363	-147.534073147	-289.688062635	-376.558329584	-465.050248388	-553.695996675	-642.127898992	-728.491429221	-804.630318478
R00101 + C00282 = R00115	-27.9493763271	605.999774993	0.172319688565	-3.73624410344	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00101 = R00115	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCO = O=C(CO)CCO	2	192.10517009	-157.334695209	256.559910074	197.432109432	138.30430879	79.1765081487	20.0487075063	-39.0790931424	-98.2068938552	-216.462502972	-275.590374825	-334.718887341	256.559910074	197.432109432	138.30430879	79.1765081487	20.0487075063	-39.0790931424	-98.2068938552	-216.462502972	-275.590374825	-334.718887341	-393.853783168	-453.050255738	-512.694087802	-573.049240404
R00085 + C00282 = R00097	-25.2689857369	547.883412197	0.7635632453	-16.5556164628	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00085 = R00097	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C=O = O=CCC(O)CO	2	133.988790656	-184.324472211	229.570165058	170.442364417	111.314563775	52.1867631303	-6.9410375408	-66.0688384774	-125.196642069	-243.452567857	-302.58331865	-361.740631806	229.570165058	170.442364417	111.314563775	52.1867631303	-6.9410375408	-66.0688384774	-125.196642069	-243.452567857	-302.58331865	-361.740631806	-421.164587927	-483.2987105	-564.077615351	-663.076397628
R00061 + C00282 = R00111	-18.2463720245	395.618750554	0.415254486921	-9.0035685483	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00061 = R00111	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(C)O = CC(O)C(C)O	2	-18.2758563839	-255.037563924	158.857045271	99.729244629	40.6014439874	-18.5263566547	-77.6541573005	-136.781957984	-195.909759049	-314.165406895	-373.293630825	-432.425663577	158.857045271	99.729244629	40.6014439874	-18.5263566547	-77.6541573005	-136.781957984	-195.909759049	-314.165406895	-373.293630825	-432.425663577	-491.595708777	-551.138481978	-613.811784338	-688.700963297
R00101 + C00282 = R00070	-23.981743232	519.973355844	0.296695464316	-6.43296589211	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00101 = R00070	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCO = O=CC(O)CCO	2	106.078752525	-197.286148637	216.608453601	157.480652959	98.3528523178	39.2250516763	-19.9027489633	-79.0305495846	-138.158350023	-256.413928998	-315.541526845	-374.667300451	216.608453601	157.480652959	98.3528523178	39.2250516763	-19.9027489633	-79.0305495846	-138.158350023	-256.413928998	-315.541526845	-374.667300451	-433.774921439	-492.70959785	-550.501357687	-607.07924742
R00085 + C00282 = R00070	-21.1423522136	458.409537812	0.634206996591	-13.7509078106	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00085 = R00070	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C=O = O=CC(O)CCO	2	44.5149183807	-225.87695507	188.017678143	128.889877501	69.7620768593	10.6342762151	-48.4935244524	-107.621325353	-166.749128579	-285.005014206	-344.135399916	-403.289063625	188.017678143	128.889877501	69.7620768593	10.6342762151	-48.4935244524	-107.621325353	-166.749128579	-285.005014206	-344.135399916	-403.289063625	-462.676663399	-524.460497652	-602.685831679	-695.926116533
R00113 + C00282 = R00069	-21.9543296284	476.014872719	0.534566939513	-11.590507111	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00113 = R00069	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)O = O=C(O)CCCO	2	52.9734650148	-221.948728817	201.100375969	141.964182736	82.7533285362	22.8736008299	-39.986325241	-102.854163243	-162.737440986	-281.084966332	-340.213611553	-399.341496661	201.100375969	141.964182736	82.7533285362	22.8736008299	-39.986325241	-102.854163243	-162.737440986	-281.084966332	-340.213611553	-399.341496661	-458.469305749	-517.597107236	-576.724907962	-635.852708612
R00063 + C00282 = R00096	-20.6281881252	447.26140634	0.532621152366	-11.5483184567	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00063 = R00096	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC=O = CC(O)CC=O	2	30.4296593408	-232.418277916	186.632070761	127.50426441	68.3764066671	9.24803502997	-49.8854741706	-109.070221239	-168.754011412	-309.269650778	-395.852359067	-484.312780485	186.632070761	127.50426441	68.3764066671	9.24803502997	-49.8854741706	-109.070221239	-168.754011412	-309.269650778	-395.852359067	-484.312780485	-572.981122697	-661.670485446	-750.361952563	-839.053630141
R00063 + C00282 = R00090	-23.5240376094	510.04935965	0.563291761273	-12.2133201325	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00063 = R00090	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC=O = CC(=O)CCO	2	93.2176126508	-203.258979371	215.791369306	156.663562955	97.5357052121	38.407333575	-20.7261756256	-79.9109226942	-139.594712867	-280.110352233	-366.693060522	-455.15348194	215.791369306	156.663562955	97.5357052121	38.407333575	-20.7261756256	-79.9109226942	-139.594712867	-280.110352233	-366.693060522	-455.15348194	-543.821824152	-632.511186901	-721.202654018	-809.894331596
R00082 + C00282 = R00064	-22.9090139867	496.71438671	0.53659069048	-11.6343861806	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00082 = R00064	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C=O = CCC(O)C=O	2	82.81978516	-208.087825352	205.806773485	146.678972843	87.5511722016	28.4233715605	-30.7044290761	-89.8322296668	-148.9600298	-267.215575102	-326.342866842	-385.465579575	205.806773485	146.678972843	87.5511722016	28.4233715605	-30.7044290761	-89.8322296668	-148.9600298	-267.215575102	-326.342866842	-385.465579575	-444.542611713	-503.173471843	-558.169177848	-600.320304146
R00082 + C00282 = R00067	-27.2286711517	590.373409344	0.861283435372	-18.67439051	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00082 = R00067	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C=O = CCC(=O)CO	2	176.478806585	-164.591721033	249.302880129	190.175079487	131.047278845	71.9194782041	12.7916775655	-46.3361230461	-105.463923388	-223.719491708	-282.846992683	-341.971797043	249.302880129	190.175079487	131.047278845	71.9194782041	12.7916775655	-46.3361230461	-105.463923388	-223.719491708	-282.846992683	-341.971797043	-401.069673268	-459.902004197	-516.39799316	-562.063707078
R00070 + C00282 = R00087	-23.8624076342	517.385915445	0.335825797577	-7.28139173436	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00070 = R00087	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCO = OCCC(O)CO	2	103.491307335	-198.487781798	215.40682965	156.279029008	97.1512283667	38.0234277245	-21.1043729234	-80.2321736276	-139.359974895	-257.61564505	-316.744071774	-375.878131562	215.40682965	156.279029008	97.1512283667	38.0234277245	-21.1043729234	-80.2321736276	-139.359974895	-257.61564505	-316.744071774	-375.878131562	-435.068356416	-494.804253847	-558.813597011	-636.252686879
R00097 + C00282 = R00087	-19.944223304	432.431646888	0.79345722808	-17.2037792921	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00097 = R00087	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CO = OCCC(O)CO	2	18.5370408881	-237.941318462	175.953288929	116.825488288	57.6976876461	-1.43011299577	-60.55791364	-119.685714308	-178.81351521	-297.069145204	-356.197206845	-415.327617186	175.953288929	116.825488288	57.6976876461	-1.43011299577	-60.55791364	-119.685714308	-178.81351521	-297.069145204	-356.197206845	-415.327617186	-474.481485693	-533.867094804	-595.322867145	-667.003459588
R00115 + C00282 = R00087	-19.85224003	430.437260943	0.249881593918	-5.41794521341	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00115 = R00087	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCO = OCCC(O)CO	2	16.5426544167	-238.867529741	175.027078662	115.899278021	56.7714773791	-2.35632326287	-61.484123908	-120.611924585	-179.739725579	-297.995365591	-357.123518309	-416.254839186	175.027078662	115.899278021	56.7714773791	-2.35632326287	-61.484123908	-120.611924585	-179.739725579	-297.995365591	-357.123518309	-416.254839186	-475.417789202	-534.891890475	-597.049161412	-670.71098841
R00096 + C00282 = R00066	-20.3976599846	442.263083669	0.633206430234	-13.7292134808	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00096 = R00066	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC=O = CC(O)CCO	2	28.3684791776	-233.375508795	180.519095696	121.391295055	62.2634944131	3.13569377149	-55.9921068701	-115.119907512	-174.247708153	-292.503309437	-351.631110078	-410.75891072	180.519095696	121.391295055	62.2634944131	3.13569377149	-55.9921068701	-115.119907512	-174.247708153	-292.503309437	-351.631110078	-410.75891072	-469.886711361	-529.014512003	-588.142312645	-647.270113286
R00064 + C00282 = R00116	-25.2505851988	547.484450811	0.551775925094	-11.9636331967	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00064 = R00116	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C=O = CCC(O)CO	2	133.589843378	-184.509746968	229.384863178	170.257062536	111.129261895	52.0014612525	-7.12633939419	-66.2541400867	-125.381941237	-243.637598501	-302.765908044	-361.898796595	229.384863178	170.257062536	111.129261895	52.0014612525	-7.12633939419	-66.2541400867	-125.381941237	-243.637598501	-302.765908044	-361.898796595	-421.07736574	-480.702106893	-543.962002171	-620.066477157
R00090 + C00282 = R00066	-17.6236158434	382.116119896	0.48390603333	-10.4920748099	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00090 = R00066	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCO = CC(O)CCO	2	-31.7784845954	-261.308307696	152.586296795	93.4584961537	34.3306955121	-24.7971051295	-83.9249057711	-143.052706413	-202.180507054	-320.436108338	-379.563908979	-438.691709621	152.586296795	93.4584961537	34.3306955121	-24.7971051295	-83.9249057711	-143.052706413	-202.180507054	-320.436108338	-379.563908979	-438.691709621	-497.819510262	-556.947310904	-616.075111546	-675.202912187
R00067 + C00282 = R00116	-20.6519882532	447.777441905	0.664616085423	-14.410239195	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00067 = R00116	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CO = CCC(O)CO	2	33.8828356816	-230.814591308	183.080016513	123.952215871	64.8244152298	5.69661458784	-53.4311860568	-112.558986728	-171.68678767	-289.942421917	-349.070522225	-408.201319148	183.080016513	123.952215871	64.8244152298	5.69661458784	-53.4311860568	-112.558986728	-171.68678767	-289.942421917	-349.070522225	-408.201319148	-467.359044206	-526.78231456	-588.54192688	-661.131814246
R00092 + C00282 = R00045	-21.8162583084	473.021203455	0.587380198778	-12.735606839	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00092 = R00045	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC=O = O=CCCCO	2	59.1265989636	-219.091157255	194.803447236	135.675646595	76.5478459531	17.4200453115	-41.7077553301	-100.835555972	-159.963356613	-278.218957897	-337.346758538	-396.47455918	194.803447236	135.675646595	76.5478459531	17.4200453115	-41.7077553301	-100.835555972	-159.963356613	-278.218957897	-337.346758538	-396.47455918	-455.602359821	-514.730160463	-573.857961105	-632.985761746
R00060 + C00282 = R00057	-16.8424924578	365.179763594	0.383939278644	-8.32459063652	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00060 = R00057	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(C)=O = CCC(C)O	2	-48.7148408974	-269.173706131	144.72089836	85.5930977187	26.4652970771	-32.6625035645	-91.7903042061	-150.918104848	-210.045905489	-328.301506773	-387.429307414	-446.557108056	144.72089836	85.5930977187	26.4652970771	-32.6625035645	-91.7903042061	-150.918104848	-210.045905489	-328.301506773	-387.429307414	-446.557108056	-505.684908697	-564.812709339	-623.940509981	-683.068310622
R00045 + C00282 = R00112	-21.463917621	465.381735053	0.581042598558	-12.5981946741	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00045 = R00112	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCO = OCCCCO	2	51.4871305616	-222.638996102	191.255608389	132.127807748	73.0000071061	13.8722064645	-45.2555941771	-104.383394819	-163.51119546	-281.766796744	-340.894597385	-400.022398027	191.255608389	132.127807748	73.0000071061	13.8722064645	-45.2555941771	-104.383394819	-163.51119546	-281.766796744	-340.894597385	-400.022398027	-459.150198668	-518.27799931	-577.405799952	-636.533600593
R00080 + C00282 = R00075	-21.1017131284	457.528399136	0.462780784777	-10.0340361146	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00080 = R00075	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC=O = CCCCO	2	43.6337946446	-226.286156975	187.608447516	128.480646875	69.3528462331	10.2250455915	-48.9027550501	-108.030555692	-167.158356333	-285.413957617	-344.541758258	-403.6695589	187.608447516	128.480646875	69.3528462331	10.2250455915	-48.9027550501	-108.030555692	-167.158356333	-285.413957617	-344.541758258	-403.6695589	-462.797359541	-521.925160183	-581.052960825	-640.180761466
R00226 + C00282 = R00258	-36.8541914902	799.0744226	0.691271730282	-14.9881882193	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00226 = R00258	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(=O)C(=O)C(O)=O = O=C(O)C(=O)C(=O)C(O)C(=O)O	2	355.920234274	-81.2574843599	361.458665858	299.13997823	226.270812458	157.116496606	96.2746735894	36.9629794314	-22.1783412913	-139.889660671	-194.800867261	-234.570401836	361.458665858	299.13997823	226.270812458	157.116496606	96.2746735894	36.9629794314	-22.1783412913	-139.889660671	-194.800867261	-234.570401836	-252.543781765	-256.242385012	-256.668569946	-256.711878939
R00226 + C00282 = R00155	-38.3259856414	830.985936976	0.366130615794	-7.93846231792	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00226 = R00155	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OC(=O)C(=O)C(=O)C(=O)C(O)=O = O=C(O)C(=O)C(O)C(=O)C(=O)O	2	398.772413665	-61.3565411645	370.458363915	308.658665167	239.778242508	175.785523987	116.024880268	56.8329257562	-2.29469977157	-119.829399128	-173.298162564	-205.407076607	370.458363915	308.658665167	239.778242508	175.785523987	116.024880268	56.8329257562	-2.29469977157	-119.829399128	-173.298162564	-205.407076607	-213.287891716	-214.254783164	-214.353898383	-214.36383508
R00258 + C00282 = R00141	-28.6763104932	621.761197929	0.895610163368	-19.4186643427	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00258 = R00141	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)C(=O)O = O=C(O)C(=O)C(O)C(O)C(=O)O	2	191.599371623	-157.569592633	272.506990648	212.275049164	147.180692368	80.8778331854	20.081108432	-39.2374875737	-98.3896204384	-217.190615237	-280.507264682	-358.718760773	272.506990648	212.275049164	147.180692368	80.8778331854	20.081108432	-39.2374875737	-98.3896204384	-217.190615237	-280.507264682	-358.718760773	-456.536749143	-558.122515839	-650.325781723	-739.443482984
R00155 + C00282 = R00141	-27.5153973212	596.590220489	0.914651549144	-19.8315206208	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00155 = R00141	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)C(=O)O = O=C(O)C(=O)C(O)C(O)C(=O)O	2	155.487729168	-174.340168958	266.637659461	205.886729097	136.803629188	65.3391726745	3.46126862405	-55.9770670282	-115.142895088	-234.12050991	-298.879602509	-384.751719132	266.637659461	205.886729097	136.803629188	65.3391726745	3.46126862405	-55.9770670282	-115.142895088	-234.12050991	-298.879602509	-384.751719132	-492.662272321	-596.979750816	-689.510086415	-778.661159972
R00258 + C00282 = R00270	-32.7853910744	710.854488544	1.25070527787	-27.1178543699	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00258 = R00270	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)C(=O)O = O=C(O)C(O)C(=O)C(O)C(=O)O	2	268.28076251	-121.95805488	320.438854489	259.641423438	190.70758731	118.091463806	55.832962921	-3.63926344955	-62.8040530986	-181.306791962	-242.133774061	-305.854217372	320.438854489	259.641423438	190.70758731	118.091463806	55.832962921	-3.63926344955	-62.8040530986	-181.306791962	-242.133774061	-305.854217372	-366.898503042	-417.842273111	-453.882671521	-484.308551332
R00141 + C00282 = R00277	-26.0883234634	565.648333751	0.823854736945	-17.8628595992	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00141 = R00277	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)C(=O)O = O=C(O)C(O)C(O)C(O)C(=O)O	2	125.148634841	-188.42992125	251.976417747	192.020891326	126.76037023	53.6188918864	-10.397543472	-70.108962236	-129.296046058	-247.559702933	-306.701407884	-365.96483419	251.976417747	192.020891326	126.76037023	53.6188918864	-10.397543472	-70.108962236	-129.296046058	-247.559702933	-306.701407884	-365.96483419	-426.208348823	-487.74631097	-534.779575625	-567.487951152
R00270 + C00282 = R00277	-21.7641898027	471.892251512	0.811693165811	-17.5991718058	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00270 = R00277	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)C(=O)O = O=C(O)C(O)C(O)C(O)C(=O)O	2	43.8044523294	-226.206901988	201.87911092	142.489074068	81.0680323024	14.2398182807	-48.314840946	-107.872629345	-167.047056383	-285.608969192	-347.240341489	-420.994820576	201.87911092	142.489074068	81.0680323024	14.2398182807	-48.314840946	-107.872629345	-167.047056383	-285.608969192	-347.240341489	-420.994820576	-518.012037908	-630.191996683	-733.388128812	-824.788325788
R00145 + C00282 = R00310	-38.2102731606	828.47705318	0.724866418021	-15.7165899193	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00145 = R00310	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C(=O)O = O=CC(=O)C(O)C(=O)C(=O)O	2	212.765216244	-147.739981223	469.850852256	379.48156208	283.234913769	187.467471878	97.3793740893	9.00199557424	-75.7269425061	-209.247595141	-268.085751344	-322.671670789	469.850852256	379.48156208	283.234913769	187.467471878	97.3793740893	9.00199557424	-75.7269425061	-209.247595141	-268.085751344	-322.671670789	-364.020817598	-395.676896419	-425.470054717	-455.057107546
R00145 + C00282 = R00289	-35.8906140373	778.182088087	0.871413353718	-18.8940279064	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00145 = R00289	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C(=O)O = O=CC(O)C(=O)C(=O)C(=O)O	2	186.581519031	-159.899929171	431.914533677	341.747700022	246.753131391	152.845036124	63.495872175	-22.5046897408	-97.2836601854	-219.392877118	-278.143569909	-333.703369083	431.914533677	341.747700022	246.753131391	152.845036124	63.495872175	-22.5046897408	-97.2836601854	-219.392877118	-278.143569909	-333.703369083	-377.01114576	-409.306926619	-439.17892025	-468.77404044
R00145 + C00282 = R00250	-34.0668791514	738.639777104	0.597313498715	-12.9509811453	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00145 = R00250	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C(=O)O = O=C(O)C(=O)C(=O)C(=O)CO	2	319.423752449	-98.2067836008	320.914772982	261.068474725	199.339101137	138.586949533	79.2062022474	20.0516839194	-39.0787954933	-157.333797392	-216.453466196	-275.500204044	320.914772982	261.068474725	199.339101137	138.586949533	79.2062022474	20.0516839194	-39.0787954933	-157.333797392	-216.453466196	-275.500204044	-333.84433772	-387.001062419	-426.207203776	-457.294900588
R00145 + C00282 = R00233	-36.4790036341	790.939580742	0.9144245501	-19.8265988166	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00145 = R00233	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C(=O)O = O=CC(=O)C(=O)C(O)C(=O)O	2	352.881004547	-82.668930382	354.195568316	293.157936081	224.842596396	155.374470254	93.7154855675	34.3044020602	-24.7282098991	-133.646810382	-170.267586144	-199.18273989	354.195568316	293.157936081	224.842596396	155.374470254	93.7154855675	34.3044020602	-24.7282098991	-133.646810382	-170.267586144	-199.18273989	-218.657448368	-224.23911729	-224.957366997	-225.031445522
R00233 + C00282 = R00335	-31.0580321819	673.40180667	0.831371482696	-18.0258380559	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00233 = R00335	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C(=O)O = O=C(CO)C(=O)C(O)C(=O)O	2	254.250283995	-128.47393715	290.50882708	231.256732733	171.147733249	109.277989072	48.8850057976	-10.4149609075	-69.5391019965	-186.699485929	-245.04668664	-304.099531693	290.50882708	231.256732733	171.147733249	109.277989072	48.8850057976	-10.4149609075	-69.5391019965	-186.699485929	-245.04668664	-304.099531693	-363.49195116	-422.817387886	-481.977836402	-541.109115274
R00278 + C00282 = R00208	-28.6408056596	620.991380352	0.398356282076	-8.63718082579	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00278 = R00208	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)C(=O)O = O=C(O)CC(O)C(=O)C(=O)O	2	189.952171364	-158.334567466	272.611343854	212.681905052	149.060997847	82.5316256936	19.7315290146	-40.0053078161	-99.1986069437	-217.478791953	-276.763223339	-337.357111581	272.611343854	212.681905052	149.060997847	82.5316256936	19.7315290146	-40.0053078161	-99.1986069437	-217.478791953	-276.763223339	-337.357111581	-405.752238453	-486.273051352	-562.389626094	-626.009310561
R00233 + C00282 = R00251	-28.9810655347	628.368911979	1.02647091725	-22.2559937515	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00233 = R00251	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C(=O)O = O=CC(=O)C(O)C(O)C(=O)O	2	206.415026143	-150.68906746	272.201835986	212.908701243	152.4562922	89.4077434986	28.3305294998	-31.0867977251	-90.3687186674	-217.96290622	-299.552848477	-388.424741091	272.201835986	212.908701243	152.4562922	89.4077434986	28.3305294998	-31.0867977251	-90.3687186674	-217.96290622	-299.552848477	-388.424741091	-481.389931903	-556.751172518	-617.237755182	-676.473297732
R00250 + C00282 = R00269	-35.0419187062	759.780633484	0.647196549738	-14.0325479513	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00250 = R00269	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(=O)CO = O=C(O)C(=O)C(O)C(=O)CO	2	336.155704446	-90.4363123907	333.02136272	273.09152874	209.992674364	146.885428728	86.9518960519	27.7358321875	-31.3924644785	-148.739491688	-201.312660454	-234.365041716	333.02136272	273.09152874	209.992674364	146.885428728	86.9518960519	27.7358321875	-31.3924644785	-148.739491688	-201.312660454	-234.365041716	-245.551899521	-253.022987277	-273.102624527	-301.158612254
R00289 + C00282 = R00312	-29.8859769995	647.989247603	0.413023485044	-8.95519585341	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00289 = R00312	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)C(=O)O = O=CC(O)C(O)C(=O)C(=O)O	2	396.132124686	-62.5827154626	188.863373646	159.221037331	129.187834503	98.9588788981	68.9252823517	36.5465597867	-6.94252239452	-121.341599483	-180.807629284	-243.119654298	188.863373646	159.221037331	129.187834503	98.9588788981	68.9252823517	36.5465597867	-6.94252239452	-121.341599483	-180.807629284	-243.119654298	-314.660239097	-382.647555026	-429.012920211	-461.691001475
R00310 + C00282 = R00251	-27.4565489029	595.314266141	0.642935405976	-13.9401576196	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00310 = R00251	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C(=O)O = O=CC(=O)C(O)C(O)C(=O)O	2	351.013641046	-83.5361510341	158.628417631	128.666940829	96.1458404118	59.3966074603	26.7485065629	-3.70252565418	-37.2881204755	-140.280255877	-199.652817693	-262.853944608	158.628417631	128.666940829	96.1458404118	59.3966074603	26.7485065629	-3.70252565418	-37.2881204755	-140.280255877	-199.652817693	-262.853944608	-333.944697088	-383.231527805	-414.643201877	-444.365770124
R00250 + C00282 = R00335	-33.710585038	730.914590323	0.872293597348	-18.9131133924	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00250 = R00335	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(=O)CO = O=C(CO)C(=O)C(O)C(=O)O	2	292.920516108	-110.515128437	326.210577908	265.767149584	199.072184001	128.486465287	65.8152446118	6.25871272749	-52.7675609081	-160.591543425	-196.439851095	-225.361112045	326.210577908	265.767149584	199.072184001	128.486465287	65.8152446118	6.25871272749	-52.7675609081	-160.591543425	-196.439851095	-225.361112045	-245.884106314	-257.634487263	-278.307044129	-306.424704714
R00250 + C00282 = R00273	-26.6293857062	577.37967235	0.942454558449	-20.4343468588	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00250 = R00273	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(=O)CO = O=C(O)C(=O)C(=O)C(O)CO	2	157.572624465	-173.371924555	246.366241982	186.68905193	125.006533375	63.6114313297	4.06159124478	-55.1120994211	-114.244451057	-232.491869217	-291.540972303	-349.912318629	246.366241982	186.68905193	125.006533375	63.6114313297	4.06159124478	-55.1120994211	-114.244451057	-232.491869217	-291.540972303	-349.912318629	-403.5390304	-448.310285302	-499.224641749	-556.980675363
R00310 + C00282 = R00269	-30.8254535638	668.359025442	0.592826467888	-12.8536931184	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00310 = R00269	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C(=O)O = O=C(O)C(=O)C(O)C(=O)CO	2	441.229908685	-41.638892993	183.349505222	153.942663161	125.361083507	97.2691281593	68.0429459855	38.0497423081	4.5199043098	-97.5614721636	-150.416153531	-187.929353196	183.349505222	153.942663161	125.361083507	97.2691281593	68.0429459855	38.0497423081	4.5199043098	-97.5614721636	-150.416153531	-187.929353196	-216.111197868	-245.082931501	-274.57555181	-304.132183521
R00310 + C00282 = R00312	-27.4139561691	594.390768357	0.676829448466	-14.6750499428	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00310 = R00312	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C(=O)O = O=CC(O)C(O)C(=O)C(=O)O	2	366.64491332	-76.2768455331	149.392872944	119.952993151	91.1718700024	62.8022610221	33.5075983149	3.50569234915	-30.0334221964	-133.021063583	-192.399629972	-255.685534715	149.392872944	119.952993151	91.1718700024	62.8022610221	33.5075983149	3.50569234915	-30.0334221964	-133.021063583	-192.399629972	-255.685534715	-329.184749381	-397.811767349	-444.255967867	-476.942116492
R00289 + C00282 = R00273	-24.5420613797	532.122201937	0.75323292047	-16.3316338429	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00289 = R00273	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)C(=O)O = O=C(O)C(=O)C(=O)C(O)CO	2	284.699698452	-114.332951182	132.712309089	103.355654436	74.9383309243	46.6991725416	17.11774912	-15.2098979581	-58.6937585621	-173.086961688	-232.505040787	-294.363325787	132.712309089	103.355654436	74.9383309243	46.6991725416	17.11774912	-15.2098979581	-58.6937585621	-173.086961688	-232.505040787	-294.363325787	-363.026394558	-428.658593299	-488.907097471	-548.155707709
R00233 + C00282 = R00320	-32.7728892317	710.583422968	0.720864484754	-15.6298198013	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00233 = R00320	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)C(O)C(=O)O	2	290.896003382	-111.455330623	308.655688729	249.398050905	189.243261235	127.224161605	66.749230536	7.42921643736	-51.7772735153	-173.61154821	-236.025572402	-292.630111426	308.655688729	249.398050905	189.243261235	127.224161605	66.749230536	7.42921643736	-51.7772735153	-173.61154821	-236.025572402	-292.630111426	-342.553967855	-390.203359574	-426.772554276	-457.347501347
R00289 + C00282 = R00320	-33.6292390918	729.15084345	0.385933143598	-8.36782171612	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00289 = R00320	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)C(=O)O = O=CC(O)C(=O)C(O)C(=O)O	2	463.005416725	-31.5261483272	233.634906874	203.506470471	170.030909747	132.451779242	99.6670274353	66.9364917452	23.4763602778	-85.1672979669	-125.45140513	-155.411298725	233.634906874	203.506470471	170.030909747	132.451779242	99.6670274353	66.9364917452	23.4763602778	-85.1672979669	-125.45140513	-155.411298725	-181.502086957	-202.437366738	-209.852817515	-210.906722923
R00164 + C00282 = R00153	-25.654586054	556.244017551	0.845705025519	-18.3366186486	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00164 = R00153	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(=O)C(=O)O = O=C(O)C(=O)CC(O)C(=O)O	2	115.962310271	-192.696134219	247.925950844	187.735327763	121.066884136	48.6552480709	-14.2720929593	-73.8570760672	-133.080322713	-255.861624278	-331.780857972	-418.073775478	247.925950844	187.735327763	121.066884136	48.6552480709	-14.2720929593	-73.8570760672	-133.080322713	-255.861624278	-331.780857972	-418.073775478	-506.498979969	-595.163724511	-683.852726716	-772.544157771
R00278 + C00282 = R00286	-34.5216522493	748.500190153	0.479267068685	-10.3914925468	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00278 = R00286	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)C(=O)O = O=C(O)CC(=O)C(O)C(=O)O	2	305.340173341	-104.747326271	338.266045302	277.879258354	210.986174951	137.808704352	73.4178035797	13.5890164144	-45.6113658274	-163.884700922	-223.100009791	-283.008528585	338.266045302	277.879258354	210.986174951	137.808704352	73.4178035797	13.5890164144	-45.6113658274	-163.884700922	-223.100009791	-283.008528585	-345.168637871	-395.808795391	-429.31902701	-459.306264385
R00331 + C00282 = R00280	-25.0410169751	542.940582106	0.360535643809	-7.81715185591	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00331 = R00280	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C(=O)O = CC(O)C(=O)C(=O)C(=O)O	2	122.246436489	-189.777728652	230.857252783	171.240306246	109.498587321	47.4411768391	-12.3161571841	-71.5143100503	-130.649227667	-248.9054774	-308.032053554	-367.147545252	230.857252783	171.240306246	109.498587321	47.4411768391	-12.3161571841	-71.5143100503	-130.649227667	-248.9054774	-308.032053554	-367.147545252	-426.152894167	-484.116418117	-535.228835279	-572.137881118
R00251 + C00282 = R00180	-30.116603499	652.989702895	0.782311050285	-16.9621073081	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00251 = R00180	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C(=O)O = O=C(O)C(O)C(O)C(=O)CO	2	233.774242233	-137.983197817	281.224960537	222.027949797	162.29673135	100.694249088	39.7435426273	-19.69124593	-78.8518905624	-197.113346129	-256.261571403	-315.614605014	281.224960537	222.027949797	162.29673135	100.694249088	39.7435426273	-19.69124593	-78.8518905624	-197.113346129	-256.261571403	-315.614605014	-378.317979233	-461.34200692	-541.920107714	-606.673765677
R00269 + C00282 = R00122	-20.0226257144	434.131571871	0.793553635456	-17.2058696019	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00269 = R00122	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)CO = O=C(O)C(=O)C(O)C(O)CO	2	14.2988688859	-239.909564219	179.959730162	120.557882307	59.6549001037	-2.37834435248	-62.3241556349	-121.549865702	-180.696051276	-299.860848984	-365.53005246	-450.602448521	179.959730162	120.557882307	59.6549001037	-2.37834435248	-62.3241556349	-121.549865702	-180.696051276	-299.860848984	-365.53005246	-450.602448521	-556.508612243	-661.988741672	-755.390115871	-844.671900802
R00312 + C00282 = R00122	-23.2475941832	504.055499459	0.686299555608	-14.8803812797	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00312 = R00122	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)C(=O)O = O=C(O)C(=O)C(O)C(O)CO	2	84.8395347541	-207.149835208	212.03813891	152.669328788	91.9658900796	30.2102992556	-29.6670314934	-88.8840392722	-148.020948299	-266.279481094	-325.424799548	-384.724490531	212.03813891	152.669328788	91.9658900796	30.2102992556	-29.6670314934	-88.8840392722	-148.020948299	-266.279481094	-325.424799548	-384.724490531	-445.31328426	-511.138129354	-587.587923343	-673.74019136
R00335 + C00282 = R00180	-28.2362733898	612.220291452	0.717248037379	-15.551407809	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00335 = R00180	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)C(=O)O = O=C(O)C(O)C(O)C(=O)CO	2	190.20246763	-158.218327596	264.897969974	205.659918837	145.585290832	82.8040040459	21.1690668606	-38.3830822165	-97.7015067022	-226.396765889	-308.787732709	-397.959813882	264.897969974	205.659918837	145.585290832	82.8040040459	21.1690668606	-38.3830822165	-97.7015067022	-226.396765889	-308.787732709	-397.959813882	-494.235959444	-593.295791021	-675.200025963	-740.057947604
R00335 + C00282 = R00133	-26.5274698039	575.169926661	1.00640653859	-21.82095689	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00335 = R00133	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)C(=O)O = O=C(O)C(O)C(=O)C(O)CO	2	155.231622838	-174.459107075	246.552295584	187.337865895	127.47275659	65.6193449753	4.74067888188	-54.6775608922	-113.978151163	-242.297915983	-321.687091636	-395.628826088	246.552295584	187.337865895	127.47275659	65.6193449753	4.74067888188	-54.6775608922	-113.978151163	-242.297915983	-321.687091636	-395.628826088	-459.069454057	-516.27304461	-560.105533678	-592.531793633
R00331 + C00282 = R00125	-33.4783602321	725.87948047	0.577100842088	-12.5127293133	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00331 = R00125	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C(=O)O = CC(=O)C(=O)C(O)C(=O)O	2	286.577811212	-113.460738476	325.672640426	265.491488677	199.685338308	128.253104452	64.5445361709	4.80433865261	-54.3814486522	-172.052144778	-226.719605612	-266.999769576	325.672640426	265.491488677	199.685338308	128.253104452	64.5445361709	4.80433865261	-54.3814486522	-172.052144778	-226.719605612	-266.999769576	-288.988286636	-295.07604827	-295.862726124	-295.94394192
R00320 + C00282 = R00133	-24.4819993081	530.819933098	1.15569027511	-25.0577343295	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00320 = R00133	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C(=O)O = O=C(O)C(O)C(=O)C(O)CO	2	111.417526185	-194.806773426	225.076374111	165.867487899	106.048168779	44.3441126177	-16.4526056806	-75.8507980611	-135.069039468	-258.714913526	-334.037265698	-410.427306179	225.076374111	165.867487899	106.048168779	44.3441126177	-16.4526056806	-75.8507980611	-135.069039468	-258.714913526	-334.037265698	-410.427306179	-483.336497186	-552.216132746	-618.639875628	-679.622467384
R00320 + C00282 = R00147	-21.954584079	476.020389731	0.631754027436	-13.6977224104	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00320 = R00147	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C(=O)O = O=CC(O)C(O)C(O)C(=O)O	2	54.5384476261	-221.22193661	200.766161993	141.533654333	81.5048165138	18.8728851769	-42.680104262	-102.212206451	-161.448287127	-285.470211413	-363.799396324	-455.469058924	200.766161993	141.533654333	81.5048165138	18.8728851769	-42.680104262	-102.212206451	-161.448287127	-285.470211413	-363.799396324	-455.469058924	-561.609400339	-672.882427702	-773.536833829	-864.572319213
R00153 + C00282 = R00260	-25.9242385601	562.090636672	0.558224800252	-12.1034580302	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00153 = R00260	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)C(=O)O = O=C(O)C(O)CC(O)C(=O)O	2	122.479129597	-189.669663849	249.884777482	190.231346435	126.816610851	54.3481066982	-11.3159450441	-71.3154993107	-130.532890299	-248.798262022	-307.925142487	-367.042856153	249.884777482	190.231346435	126.816610851	54.3481066982	-11.3159450441	-71.3154993107	-130.532890299	-248.798262022	-307.925142487	-367.042856153	-426.070132322	-484.233732124	-536.372566675	-574.338123097
R00331 + C00282 = R00317	-33.6816162854	730.286488381	0.728387103115	-15.7929255891	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00331 = R00317	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C(=O)O = CC(=O)C(O)C(=O)C(=O)O	2	305.775350538	-104.545226009	319.814417349	260.010221366	197.075419448	133.148615369	72.8858595673	13.6292363662	-45.5030035203	-162.830126347	-215.341521332	-248.88173499	319.814417349	260.010221366	197.075419448	133.148615369	72.8858595673	13.6292363662	-45.5030035203	-162.830126347	-215.341521332	-248.88173499	-260.291896231	-262.032741287	-262.218100147	-262.23675957
R00286 + C00282 = R00221	-21.5113438001	466.410031842	0.476335264364	-10.3279250194	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00286 = R00221	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)C(=O)O = O=C(O)CC(O)C(O)C(=O)O	2	37.4428853737	-229.161271741	199.794310643	140.524316208	80.1065631173	14.6258141484	-50.5001910366	-110.768110888	-170.020260103	-288.297036783	-347.491997827	-407.284295977	199.794310643	140.524316208	80.1065631173	14.6258141484	-50.5001910366	-110.768110888	-170.020260103	-288.297036783	-347.491997827	-407.284295977	-472.444102766	-559.872424012	-657.347170214	-748.188804369
R00312 + C00282 = R00147	-25.875532642	561.034592519	0.770699014863	-16.7103345748	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00312 = R00147	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)C(=O)O = O=CC(O)C(O)C(O)C(=O)O	2	125.264346606	-188.376183651	247.326881045	187.608273297	124.137077581	54.1549713447	-10.1491733548	-70.0330886686	-129.240218631	-247.506724074	-306.653986347	-365.971517528	247.326881045	187.608273297	124.137077581	54.1549713447	-10.1491733548	-70.0330886686	-129.240218631	-247.506724074	-306.653986347	-365.971517528	-426.662062376	-490.88305359	-552.58754531	-611.998854837
R00273 + C00282 = R00122	-28.6607921363	621.42472814	0.828172096234	-17.9564687989	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00273 = R00122	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)CO = O=C(O)C(=O)C(O)C(O)CO	2	197.774144003	-154.701971986	268.886830969	209.232339186	146.913021161	83.1676331147	22.8381292409	-36.4299540248	-95.5720846286	-213.836491386	-273.029760543	-332.783191539	268.886830969	209.232339186	146.913021161	83.1676331147	22.8381292409	-36.4299540248	-95.5720846286	-213.836491386	-273.029760543	-332.783191539	-396.249501296	-464.429463578	-526.996118579	-586.577857624
R00251 + C00282 = R00147	-25.7768189697	558.894277742	1.08763104829	-23.5820707713	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00251 = R00147	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C(=O)O = O=CC(O)C(O)C(O)C(=O)O	2	139.678801887	-181.681979066	237.526235443	178.329224703	118.598006255	56.9955239905	-3.95518251883	-63.3899715813	-122.550621268	-240.812632696	-299.965899541	-359.368208551	237.526235443	178.329224703	118.598006255	56.9955239905	-3.95518251883	-63.3899715813	-122.550621268	-240.812632696	-299.965899541	-359.368208551	-422.467215585	-506.02839405	-582.765412216	-645.140302121
R00208 + C00282 = R00221	-27.2150875804	590.078889674	0.570926150255	-12.3788493365	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00208 = R00221	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)C(=O)O = O=C(O)CC(O)C(O)C(=O)O	2	148.990935382	-177.357339285	263.665703352	203.938360771	140.248431482	68.1195840677	1.40277478947	-58.9570953962	-118.216327726	-236.486254492	-295.612093018	-354.719021719	263.665703352	203.938360771	140.248431482	68.1195840677	1.40277478947	-58.9570953962	-118.216327726	-236.486254492	-295.612093018	-354.719021719	-413.643810924	-471.191476789	-526.059879869	-583.269066932
R00273 + C00282 = R00133	-33.5024697095	726.402223365	0.5136155975	-11.1362390655	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00273 = R00133	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)CO = O=C(O)C(O)C(=O)C(O)CO	2	288.276893212	-112.671669289	325.327273178	265.346605217	200.469048884	129.425020601	65.4249739169	5.62389292438	-53.5706193462	-171.466948523	-227.65532876	-272.146977835	325.327273178	265.346605217	200.469048884	129.425020601	65.4249739169	5.62389292438	-53.5706193462	-171.466948523	-227.65532876	-272.146977835	-302.483888304	-326.666604903	-340.25729439	-343.045181316
R00269 + C00282 = R00180	-26.7000634114	578.912109888	0.858521824492	-18.6145131251	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00269 = R00180	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)CO = O=C(O)C(O)C(O)C(=O)CO	2	142.525140888	-180.360113257	256.024215548	196.272570066	132.601830855	62.34207099	-2.03055419418	-61.9231712912	-121.139572747	-240.311787241	-305.977892964	-391.018853825	256.024215548	196.272570066	132.601830855	62.34207099	-2.03055419418	-61.9231712912	-121.139572747	-240.311787241	-305.977892964	-391.018853825	-496.631135851	-599.970260622	-682.46741518	-747.387009679
R00280 + C00282 = R00329	-31.9156673019	691.997094222	0.520442933741	-11.284269711	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00280 = R00329	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C(=O)O = CC(O)C(=O)C(O)C(=O)O	2	253.567674291	-128.790947326	309.563911303	249.806189605	186.030191102	114.911215934	49.6364883946	-10.4301196113	-69.656788916	-187.883540932	-246.651263182	-302.362600423	309.563911303	249.806189605	186.030191102	114.911215934	49.6364883946	-10.4301196113	-69.656788916	-187.883540932	-246.651263182	-302.362600423	-339.656514076	-350.053287235	-359.149158947	-381.477679239
R00317 + C00282 = R00253	-19.8707914363	430.839493461	0.731267105918	-15.8553699539	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00317 = R00253	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C(=O)O = CC(O)C(O)C(=O)C(=O)O	2	10.4150064095	-241.713265399	178.756557817	119.411311609	58.7167247041	-3.75414450344	-64.066789242	-123.345260507	-182.497144776	-301.683076164	-367.415555122	-452.013974443	178.756557817	119.411311609	58.7167247041	-3.75414450344	-64.066789242	-123.345260507	-182.497144776	-301.683076164	-367.415555122	-452.013974443	-557.744824738	-666.490081354	-762.579384482	-852.330076004
R00125 + C00282 = R00329	-23.5884343851	511.445613758	0.63415291972	-13.7497353126	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00125 = R00329	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C(=O)O = CC(O)C(=O)C(O)C(=O)O	2	91.6237174669	-203.999198841	215.857262321	156.663745834	96.9521787757	35.2080269823	-26.1154662994	-85.6400296532	-144.815829269	-263.628134894	-326.854972463	-401.401637437	215.857262321	156.663745834	96.9521787757	35.2080269823	-26.1154662994	-85.6400296532	-144.815829269	-263.628134894	-326.854972463	-401.401637437	-475.712382946	-537.984918422	-597.406529441	-656.562879776
R00321 + C00282 = R00179	-36.6026407307	793.620286455	0.0	-0.0	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00321 = R00179	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C=O = O=CC(=O)C(O)C(=O)C=O	2	284.239145995	-114.546835947	394.839389366	306.215512702	218.183048888	134.701471964	64.8431474556	3.91769481907	-55.404069894	-173.630287545	-232.304133537	-287.602264505	394.839389366	306.215512702	218.183048888	134.701471964	64.8431474556	3.91769481907	-55.404069894	-173.630287545	-232.304133537	-287.602264505	-330.35860045	-362.461190357	-392.308911159	-421.90154167
R00122 + C00282 = R00323	-28.2102980325	611.657092455	0.766384361787	-16.6167840515	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00122 = R00323	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)CO = O=C(O)C(O)C(O)C(O)CO	2	175.887736997	-164.866219144	270.859399064	211.335822128	149.021214252	79.5256073566	13.763975596	-46.4786969968	-105.726217151	-223.996641622	-283.138694139	-342.406008129	270.859399064	211.335822128	149.021214252	79.5256073566	13.763975596	-46.4786969968	-105.726217151	-223.996641622	-283.138694139	-342.406008129	-402.768422999	-467.041042116	-522.212122059	-558.068346038
R00180 + C00282 = R00323	-21.3462659293	462.830805193	0.735095108079	-15.9383688883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00180 = R00323	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)CO = O=C(O)C(O)C(O)C(O)CO	2	43.6157157494	-226.294552979	192.916030805	133.742251496	74.1954006277	12.9263091411	-48.4085087177	-107.984274281	-167.161578553	-285.424586238	-344.569736508	-403.868485699	192.916030805	133.742251496	74.1954006277	12.9263091411	-48.4085087177	-107.984274281	-167.161578553	-285.424586238	-344.569736508	-403.868485699	-464.524782264	-530.938406039	-597.013705622	-657.232120034
R00280 + C00282 = R00253	-27.9992184842	607.080455136	0.716275136874	-15.5303133315	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00280 = R00253	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C(=O)O = CC(O)C(O)C(=O)C(=O)O	2	182.838975859	-161.638000377	262.556484762	203.023989108	141.136319211	76.796056405	15.9779898884	-43.3589517119	-102.50815825	-220.764962731	-279.88226052	-338.905401802	262.556484762	203.023989108	141.136319211	76.796056405	15.9779898884	-43.3589517119	-102.50815825	-220.764962731	-279.88226052	-338.905401802	-397.041064423	-449.563642144	-494.725886971	-547.586192077
R00147 + C00282 = R00323	-25.608704996	555.249222158	0.618434942226	-13.408937339	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00147 = R00323	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C(=O)O = O=C(O)C(O)C(O)C(O)CO	2	136.034147908	-183.374589637	235.835937992	176.662158683	117.115307815	55.8462163315	-5.48860147862	-65.0643665364	-124.241665755	-242.504117579	-301.644226277	-360.893700069	235.835937992	176.662158683	117.115307815	55.8462163315	-5.48860147862	-65.0643665364	-124.241665755	-242.504117579	-301.644226277	-360.893700069	-421.154363818	-487.030836816	-556.947219028	-619.544401497
R00321 + C00282 = R00207	-31.4128998325	681.096064812	0.542863622844	-11.7703962137	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00321 = R00207	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C=O = O=CC(=O)C(=O)C(=O)CO	2	267.201510272	-122.459269469	291.435238994	232.307438352	173.179637712	114.051837079	54.9240365234	-4.20376325401	-63.331555253	-181.586205886	-240.705367479	-299.747095845	291.435238994	232.307438352	173.179637712	114.051837079	54.9240365234	-4.20376325401	-63.331555253	-181.586205886	-240.705367479	-299.747095845	-358.044494235	-410.928475614	-449.780357391	-480.784948792
R00133 + C00282 = R00323	-23.5300587052	510.179909348	0.662608021248	-14.3667002471	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00133 = R00323	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)CO = O=C(O)C(O)C(O)C(O)CO	2	88.8852999053	-205.270944948	216.044533747	156.84713299	97.0907634224	34.8937967637	-27.1972921871	-86.906967053	-146.10210554	-264.740607593	-326.88754903	-401.41664494	216.044533747	156.84713299	97.0907634224	34.8937967637	-27.1972921871	-86.906967053	-146.10210554	-264.740607593	-326.88754903	-401.41664494	-494.908459098	-603.178323898	-707.325369356	-799.975445453
R00321 + C00282 = R00318	-34.552076677	749.159854114	0.541485903581	-11.7405244357	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00321 = R00318	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)C=O = O=CC(=O)C(=O)C(O)C=O	2	211.413783393	-148.367598972	389.378004276	300.693761519	212.076405301	124.105393277	41.0061850462	-28.2856948159	-89.064769263	-207.488951763	-266.377744867	-323.317687958	389.378004276	300.693761519	212.076405301	124.105393277	41.0061850462	-28.2856948159	-89.064769263	-207.488951763	-266.377744867	-323.317687958	-370.342007913	-404.295733994	-434.393963627	-464.012540557
R00125 + C00282 = R00294	-25.7895450028	559.170204228	0.648941548599	-14.0703831038	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00125 = R00294	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C(=O)O = CC(=O)C(O)C(O)C(=O)O	2	137.278233617	-182.796824879	239.130839278	179.920531391	120.054949198	57.4977011856	-4.70434565481	-64.4115536578	-123.607951242	-242.46051451	-306.030994222	-383.829904464	239.130839278	179.920531391	120.054949198	57.4977011856	-4.70434565481	-64.4115536578	-123.607951242	-242.46051451	-306.030994222	-383.829904464	-478.453495306	-580.48924516	-674.009229547	-763.344081375
R00317 + C00282 = R00294	-25.4855890667	552.579816424	0.458641005909	-9.94427722218	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00317 = R00294	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C(=O)O = CC(=O)C(O)C(O)C(=O)O	2	115.897314399	-192.726318895	243.975080806	184.387817153	121.650886508	51.5882087197	-14.0596506002	-74.2504329205	-133.500377923	-252.69651449	-318.423060052	-402.9619206	243.975080806	184.387817153	121.650886508	51.5882087197	-14.0596506002	-74.2504329205	-133.500377923	-252.69651449	-318.423060052	-402.9619206	-508.16386726	-614.546533692	-708.667837073	-798.065245274
R00318 + C00282 = R00305	-33.6923323702	730.518835068	0.839644597111	-18.2052161368	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00318 = R00305	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C=O = O=CC(O)C(=O)C(O)C=O	2	441.04960974	-41.7226254686	247.239210405	217.667852893	188.029617982	157.745130264	122.589752581	73.6361804667	16.2607114736	-93.8204505015	-131.604770765	-160.82864824	247.239210405	217.667852893	188.029617982	157.745130264	122.589752581	73.6361804667	16.2607114736	-93.8204505015	-131.604770765	-160.82864824	-180.457058532	-176.67555114	-152.764375385	-123.867867588
R00329 + C00282 = R00189	-23.3609163314	506.512555943	0.801160439378	-17.3708007038	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00329 = R00189	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C(=O)O = CC(O)C(O)C(O)C(=O)O	2	84.341248042	-207.381244104	214.788045037	155.606549094	95.9788730981	33.9558553024	-28.9667927157	-89.0066775903	-148.239263933	-266.545932832	-326.030233012	-388.536770286	214.788045037	155.606549094	95.9788730981	33.9558553024	-28.9667927157	-89.0066775903	-148.239263933	-266.545932832	-326.030233012	-388.536770286	-469.130790924	-574.069456116	-674.360465351	-765.311110613
R00318 + C00282 = R00237	-29.9720788801	649.856112882	1.10875335635	-24.0400457103	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00318 = R00237	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C=O = O=CC(=O)C(O)C(O)C=O	2	359.839162863	-79.4374981575	210.555808137	180.984449656	151.346205044	121.061620321	85.9052726254	36.9420047648	-20.5299873344	-138.127582563	-193.727429052	-238.550181503	210.555808137	180.984449656	151.346205044	121.061620321	85.9052726254	36.9420047648	-20.5299873344	-138.127582563	-193.727429052	-238.550181503	-279.98909436	-320.991841487	-353.49653038	-383.41013894
R00129 + C00282 = R00252	-30.8719151848	669.366408632	0.783447068853	-16.9867385191	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00129 = R00252	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CC(=O)O = O=C(O)CC(=O)C(=O)CO	2	249.553117393	-130.655344188	289.174881212	230.00990057	170.534883173	109.36282099	47.5002705445	-12.288796114	-71.4947978564	-190.029049423	-251.16291442	-316.842052834	289.174881212	230.00990057	170.534883173	109.36282099	47.5002705445	-12.288796114	-71.4947978564	-190.029049423	-251.16291442	-316.842052834	-379.669261004	-438.283989506	-489.774535761	-526.9972118
R00294 + C00282 = R00189	-21.2425342999	460.581690817	0.652267773955	-14.1425024879	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00294 = R00189	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C(=O)O = CC(O)C(O)C(O)C(=O)O	2	40.4804572356	-227.750595646	192.3474905	133.182785957	73.7091250959	12.4992035191	-49.5448909403	-109.402131166	-168.61411954	-286.880530796	-346.021188833	-405.275480839	192.3474905	133.182785957	73.7091250959	12.4992035191	-49.5448909403	-109.402131166	-168.61411954	-286.880530796	-346.021188833	-405.275480839	-465.556656144	-530.732106957	-596.924742825	-657.696886594
R00179 + C00282 = R00349	-30.7461135044	666.638770307	0.667564175256	-14.474159826	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00179 = R00349	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C=O = O=CC(=O)C(O)C(=O)CO	2	164.810509987	-170.010584463	331.810984654	272.615420358	212.828988992	148.497126972	70.5964195661	-15.7080963598	-99.4458844314	-231.143877641	-290.589300067	-350.478325108	331.810984654	272.615420358	212.828988992	148.497126972	70.5964195661	-15.7080963598	-99.4458844314	-231.143877641	-290.589300067	-350.478325108	-411.291806612	-471.047405229	-530.255609183	-589.391676724
R00124 + C00282 = R00186	-29.1529682088	632.096114351	0.455340398401	-9.87271328514	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00124 = R00186	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C(=O)O = O=C(CO)CC(=O)C(=O)O	2	382.884602357	-68.7349857344	179.627913355	150.140615302	121.142058296	92.8324478651	63.3929697949	30.8036747475	-13.3849860683	-122.583005689	-163.306414552	-194.790827135	179.627913355	150.140615302	121.142058296	92.8324478651	63.3929697949	30.8036747475	-13.3849860683	-122.583005689	-163.306414552	-194.790827135	-224.563642072	-254.14862271	-283.714632974	-313.278744309
R00179 + C00282 = R00237	-27.814974495	603.08566775	0.536894164594	-11.6409661214	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00179 = R00237	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C=O = O=CC(=O)C(O)C(O)C=O	2	284.703787469	-114.331052206	204.021632023	174.38990745	144.166770434	109.392750611	60.9955191926	3.66582410639	-55.263477727	-173.059037805	-228.873831405	-275.338395979	204.021632023	174.38990745	144.166770434	109.392750611	60.9955191926	3.66582410639	-55.263477727	-173.059037805	-228.873831405	-275.338395979	-321.045292847	-363.899176147	-396.654373871	-426.59392885
R00207 + C00282 = R00213	-31.534518184	683.732999992	0.773123870547	-16.7629104174	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00207 = R00213	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)CO = O=C(CO)C(=O)C(=O)CO	2	269.838607695	-121.234577359	292.659619203	233.531818562	174.404017924	115.276217319	56.1484170442	-2.97937992598	-62.1071438533	-180.358707386	-239.449876129	-298.218600444	292.659619203	233.531818562	174.404017924	115.276217319	56.1484170442	-2.97937992598	-62.1071438533	-180.358707386	-239.449876129	-298.218600444	-354.336860571	-401.384725189	-440.776348425	-473.038750597
R00205 + C00282 = R00156	-22.9324548122	497.22263186	0.735985888778	-15.9576828398	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00205 = R00156	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C(=O)O = O=C(O)C(=O)C(=O)CCO	2	224.228942608	-142.416122077	130.53524691	101.095236455	72.3051963465	43.7281346625	12.3381446791	-29.1674546927	-83.8331223722	-201.488054325	-260.609286264	-319.726748647	130.53524691	101.095236455	72.3051963465	43.7281346625	12.3381446791	-29.1674546927	-83.8331223722	-201.488054325	-260.609286264	-319.726748647	-378.757109988	-436.949659732	-489.245478976	-527.388576933
R00205 + C00282 = R00345	-33.4660639221	725.612871262	0.805814508942	-17.4717104738	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00205 = R00345	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C(=O)O = O=CCC(=O)C(O)C(=O)O	2	435.655970699	-44.227480664	242.53576234	212.547888589	179.792578201	141.98026061	106.678195487	64.6817652172	10.4286900808	-86.7176531754	-118.738175415	-148.519893764	242.53576234	212.547888589	179.792578201	141.98026061	106.678195487	64.6817652172	10.4286900808	-86.7176531754	-118.738175415	-148.519893764	-177.558417172	-202.607744355	-214.482176979	-216.60123979
R00124 + C00282 = R00123	-26.345675977	571.228263816	0.385009082715	-8.34778618188	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00124 = R00123	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C(=O)O = O=CC(=O)CC(O)C(=O)O	2	306.752061346	-104.091632596	159.996726086	130.204637503	98.7642751469	62.9642429319	29.4123576854	-3.80462042084	-48.1216966525	-162.856082913	-221.946304771	-281.063642914	159.996726086	130.204637503	98.7642751469	62.9642429319	29.4123576854	-3.80462042084	-48.1216966525	-162.856082913	-221.946304771	-281.063642914	-340.123604847	-398.595488822	-452.53443812	-492.861640655
R00205 + C00282 = R00160	-27.0277920163	586.017937887	1.01068652605	-21.913755792	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00205 = R00160	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C(=O)O = O=CCC(O)C(=O)C(=O)O	2	308.885453977	-103.100865588	173.966428832	144.331113036	114.281832515	83.6773383247	51.7269286663	10.1551840299	-44.5172153896	-162.172623909	-221.291448173	-280.384727706	173.966428832	144.331113036	114.281832515	83.6773383247	51.7269286663	10.1551840299	-44.5172153896	-162.172623909	-221.291448173	-280.384727706	-339.16947605	-394.658722239	-426.631265899	-431.590361259
R00129 + C00282 = R00244	-26.5702436222	576.09735073	0.748021905689	-16.2186483603	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00129 = R00244	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CC(=O)O = O=CC(=O)C(O)CC(=O)O	2	153.915701827	-175.070232802	247.13875719	187.963057806	128.385980418	66.5333540739	3.49103077536	-56.6430585813	-115.891692378	-234.581427493	-297.010965326	-371.323321668	247.13875719	187.963057806	128.385980418	66.5333540739	3.49103077536	-56.6430585813	-115.891692378	-234.581427493	-297.010965326	-371.323321668	-456.827746801	-543.109833835	-620.051665719	-683.783638503
R00253 + C00282 = R00189	-27.1422966812	588.500633757	0.839841152614	-18.2094778626	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00253 = R00189	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C(=O)O = CC(O)C(O)C(O)C(=O)O	2	152.141385202	-175.894241636	260.435420995	201.028699007	139.512694406	70.7109642483	3.33165520748	-57.4378960728	-116.747945181	-235.024561616	-294.159286257	-353.354019489	260.435420995	201.028699007	139.512694406	70.7109642483	3.33165520748	-57.4378960728	-116.747945181	-235.024561616	-294.159286257	-353.354019489	-413.10629116	-475.91915179	-540.14378791	-600.562648358
R00124 + C00282 = R00303	-25.1392312598	545.070069137	0.899032944691	-19.492877258	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00124 = R00303	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C(=O)O = O=CC(O)CC(=O)C(=O)O	2	295.374428076	-109.375509323	139.965204291	110.468005785	81.3978434844	52.935766302	23.4425079256	-9.15976942184	-53.4120918233	-168.139224441	-227.228542803	-286.337498733	139.965204291	110.468005785	81.3978434844	52.935766302	23.4425079256	-9.15976942184	-53.4120918233	-168.139224441	-227.228542803	-286.337498733	-345.314481764	-403.027445846	-452.980138462	-488.877613911
R00207 + C00282 = R00248	-34.0634882518	738.566255449	0.804467490485	-17.4425043519	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00207 = R00248	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)CO = O=CC(O)C(=O)C(=O)CO	2	158.481065379	-172.950036304	407.134041106	318.442604862	229.753550776	141.088288612	52.6580238247	-33.6760799126	-109.722310162	-232.548118864	-291.504800331	-348.624728949	407.134041106	318.442604862	229.753550776	141.088288612	52.6580238247	-33.6760799126	-109.722310162	-232.548118864	-291.504800331	-348.624728949	-396.776925413	-437.140347174	-487.53901594	-545.283371929
R00129 + C00282 = R00177	-33.0332150124	716.227819559	0.934895644027	-20.2704540984	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00129 = R00177	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CC(=O)O = O=CC(O)C(=O)CC(=O)O	2	296.335984018	-108.928953968	310.412597201	251.246166931	191.757399388	130.496057455	68.4888097959	8.66668371551	-50.4715012746	-162.847209552	-205.434410392	-247.57933648	310.412597201	251.246166931	191.757399388	130.496057455	68.4888097959	8.66668371551	-50.4715012746	-162.847209552	-205.434410392	-247.57933648	-286.636850799	-318.122004387	-347.900639112	-377.486271551
R00207 + C00282 = R00349	-35.8941223609	778.258155736	0.829405523872	-17.9832120389	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00207 = R00349	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)CO = O=CC(=O)C(O)C(=O)CO	2	180.943309496	-162.518365136	434.794920831	346.103280513	257.412185973	168.726547662	80.0953163034	-8.00685248173	-91.9386132673	-223.608173495	-282.608280319	-338.753707963	434.794920831	346.103280513	257.412185973	168.726547662	80.0953163034	-8.00685248173	-91.9386132673	-223.608173495	-282.608280319	-338.753707963	-384.026127021	-423.000334168	-473.204377146	-530.928483796
R00318 + C00282 = R00241	-25.0346850079	542.803292074	1.12393698924	-24.3692579979	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00318 = R00241	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C=O = O=CC(=O)C(=O)C(O)CO	2	252.770828753	-129.161009666	160.862081852	131.290723344	101.652478463	71.3678910515	36.2115164768	-12.7520201704	-70.2266994135	-188.112090374	-245.778027389	-296.734811152	160.862081852	131.290723344	101.652478463	71.3678910515	36.2115164768	-12.7520201704	-70.2266994135	-188.112090374	-245.778027389	-296.734811152	-343.859997458	-399.296772504	-457.962262074	-517.042610198
R00207 + C00282 = R00241	-28.0012841487	607.125242975	1.09196689893	-23.6760809009	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00207 = R00241	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)CO = O=CC(=O)C(=O)C(O)CO	2	193.241263474	-156.807083073	257.06710323	197.939302606	138.811502149	79.6837033462	20.5559210957	-38.5716956363	-97.6976573275	-215.752580155	-273.18814868	-322.043147169	257.06710323	197.939302606	138.811502149	79.6837033462	20.5559210957	-38.5716956363	-97.6976573275	-215.752580155	-273.18814868	-322.043147169	-357.89525504	-394.401774788	-444.313612214	-502.007945867
R00318 + C00282 = R00248	-31.2606912346	677.795870382	0.669065421099	-14.5067099133	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00318 = R00248	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C=O = O=CC(O)C(=O)C(=O)CO	2	221.562196492	-143.654583311	312.578399315	253.443405185	194.243906676	134.421855903	69.9629987918	-6.20702486069	-80.6019726625	-203.258249497	-262.445299454	-321.667013345	312.578399315	253.443405185	194.243906676	134.421855903	69.9629987918	-6.20702486069	-80.6019726625	-203.258249497	-262.445299454	-321.667013345	-381.092288245	-440.385965304	-499.538286214	-558.668656674
R00248 + C00282 = R00243	-27.6629299938	599.789031274	0.481757264583	-10.4454850984	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00248 = R00243	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)CO = O=CC(O)C(O)C(=O)CO	2	352.088664813	-83.0369001859	164.661210655	135.097045622	105.530498488	75.9401600009	46.1148298253	14.1933954833	-28.0153435271	-141.631408049	-200.317001509	-256.559917013	164.661210655	135.097045622	105.530498488	75.9401600009	46.1148298253	14.1933954833	-28.0153435271	-141.631408049	-200.317001509	-256.559917013	-308.854192242	-363.45978486	-411.230425975	-445.792422972
R00349 + C00282 = R00330	-28.9373660806	627.421418227	0.545189723206	-11.820830838	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00349 = R00330	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)CO = O=C(CO)C(O)C(=O)CO	2	397.008319875	-62.1758024201	168.182562267	138.618601408	109.054095727	79.4841433788	49.8598796948	19.7075095562	-14.6057117075	-118.325015833	-170.071040981	-206.687970947	168.182562267	138.618601408	109.054095727	79.4841433788	49.8598796948	19.7075095562	-14.6057117075	-118.325015833	-170.071040981	-206.687970947	-234.652760041	-263.348100339	-292.799186788	-322.351476567
R00246 + C00282 = R00315	-33.1745601037	719.292470896	0.608386030287	-13.191056328	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00246 = R00315	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C=O = CC(=O)C(=O)C(O)C=O	2	134.436132387	-184.116722629	400.738523372	312.047001381	223.357090001	134.683271151	46.1690347704	-40.8711460333	-119.398598723	-243.943029113	-302.925342596	-360.047401924	400.738523372	312.047001381	223.357090001	134.683271151	46.1690347704	-40.8711460333	-119.398598723	-243.943029113	-302.925342596	-360.047401924	-407.664218173	-441.954498654	-472.102862559	-501.726699564
R00241 + C00282 = R00264	-27.3624999629	593.275092322	0.772677957275	-16.7532421036	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00241 = R00264	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)CO = O=CC(=O)C(O)C(O)CO	2	179.394823424	-163.2374962	250.629584031	191.501783414	132.373983021	73.2461848629	14.1184090592	-45.0091432091	-104.134460775	-222.124019662	-279.337821121	-332.910239379	250.629584031	191.501783414	132.373983021	73.2461848629	14.1184090592	-45.0091432091	-104.134460775	-222.124019662	-279.337821121	-332.910239379	-389.278391212	-448.011219093	-507.097783438	-566.221442245
R00345 + C00282 = R00227	-20.2817891562	439.750766574	0.724091254121	-15.6997827766	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00345 = R00227	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C(=O)O = O=CCC(O)C(O)C(=O)O	2	16.2145009526	-239.019927205	187.596076902	128.383581568	68.4977776064	5.82881262398	-56.5076435578	-116.290377981	-175.953014249	-314.730477776	-400.956697802	-489.396165062	187.596076902	128.383581568	68.4977776064	5.82881262398	-56.5076435578	-116.290377981	-175.953014249	-314.730477776	-400.956697802	-489.396165062	-578.279324977	-668.552146453	-760.647086983	-850.55344176
R00305 + C00282 = R00279	-21.008686906	455.511399929	0.697872382158	-15.1313038836	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00305 = R00279	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C=O = O=CC(O)C(O)C(O)C=O	2	41.0429844908	-227.489352855	187.486825433	128.359023776	69.2312129819	10.1033108167	-49.025505017	-108.163453201	-167.39229404	-293.651812425	-374.344461249	-465.388200967	187.486825433	128.359023776	69.2312129819	10.1033108167	-49.025505017	-108.163453201	-167.39229404	-293.651812425	-374.344461249	-465.388200967	-574.414317633	-708.568894708	-837.813796278	-957.819484539
R00345 + C00282 = R00222	-24.2616879712	526.043131677	0.990366125978	-21.4731678619	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00345 = R00222	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C(=O)O = O=C(O)C(O)C(=O)CCO	2	104.871552505	-197.846783344	226.406201687	167.21268512	107.501111026	45.7566452373	-15.5714758796	-75.1433147286	-134.782506461	-273.554413118	-359.753810335	-447.929076427	226.406201687	167.21268512	107.501111026	45.7566452373	-15.5714758796	-75.1433147286	-134.782506461	-273.554413118	-359.753810335	-447.929076427	-534.49362372	-614.178989974	-694.670485321	-781.675720032
R00248 + C00282 = R00126	-25.2943351129	548.433038635	0.508020517713	-11.014926266	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00248 = R00126	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)CO = O=C(CO)C(=O)C(O)CO	2	300.741802796	-106.882851518	140.79771654	111.233551524	81.6670045479	52.0766676414	22.2513532739	-9.6699229897	-51.8770814097	-165.321403278	-222.615694308	-272.322127575	140.79771654	111.233551524	81.6670045479	52.0766676414	22.2513532739	-9.6699229897	-51.8770814097	-165.321403278	-222.615694308	-272.322127575	-318.368023621	-373.023335839	-427.489222607	-469.529586929
R00246 + C00282 = R00293	-31.5184513922	683.384639009	0.208047799021	-4.51090278076	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00246 = R00293	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C=O = CC(=O)C(=O)C(=O)CO	2	269.490066769	-121.396442945	292.498099545	233.370298903	174.242498262	115.114697626	55.9868970406	-3.14090304306	-62.2686981046	-180.523685588	-239.645907579	-298.718054623	292.498099545	233.370298903	174.242498262	115.114697626	55.9868970406	-3.14090304306	-62.2686981046	-180.523685588	-239.645907579	-298.718054623	-357.30219789	-411.976786151	-453.529393298	-485.246592942
R00177 + C00282 = R00120	-25.7370922234	558.032920442	0.681167786169	-14.7691139981	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00177 = R00120	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CC(=O)O = O=C(O)CC(=O)C(O)CO	2	138.007385354	-182.458200158	238.143453949	178.992659294	119.644543268	58.979151752	-3.15887780678	-63.2784724	-122.601666937	-247.169071346	-326.032348254	-416.303271798	238.143453949	178.992659294	119.644543268	58.979151752	-3.15887780678	-63.2784724	-122.601666937	-247.169071346	-326.032348254	-416.303271798	-514.506591008	-605.904854372	-680.654490984	-742.970401844
R00177 + C00282 = R00342	-21.086567315	457.200006851	0.443726970123	-9.6209103525	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00177 = R00342	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CC(=O)O = O=CC(O)C(O)CC(=O)O	2	35.1059639003	-230.246559401	192.424355247	133.267700306	73.8627607571	12.7642909346	-50.4483919287	-111.002740319	-170.383147131	-294.967895939	-373.929501694	-465.138453007	192.424355247	133.267700306	73.8627607571	12.7642909346	-50.4483919287	-111.002740319	-170.383147131	-294.967895939	-373.929501694	-465.138453007	-569.896236727	-678.484061076	-774.875061271	-864.692201589
R00186 + C00282 = R00134	-20.7278507599	449.422296569	0.775381509626	-16.8118606608	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00186 = R00134	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)C(=O)O = O=C(O)C(=O)CC(O)CO	2	28.835539494	-233.158601721	187.903220918	128.601194159	68.1420597989	5.64936670252	-54.884067055	-114.205369733	-173.41549557	-297.20243637	-374.697680442	-461.465168448	187.903220918	128.601194159	68.1420597989	5.64936670252	-54.884067055	-114.205369733	-173.41549557	-297.20243637	-374.697680442	-461.465168448	-549.947584665	-638.618168297	-727.307755615	-815.999245194
R00237 + C00282 = R00279	-24.8311547141	538.390338068	0.692968541425	-15.0249785637	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00237 = R00279	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C=O = O=CC(O)C(O)C(O)C=O	2	124.469647321	-188.745249251	225.199458615	166.071657928	106.943856835	47.8160516753	-11.3117941467	-70.4400465843	-129.572364317	-248.315449448	-311.192572047	-386.637436789	225.199458615	166.071657928	106.943856835	47.8160516753	-11.3117941467	-70.4400465843	-129.572364317	-248.315449448	-311.192572047	-386.637436789	-473.853050889	-563.223373446	-636.052410368	-697.247982272
R00349 + C00282 = R00264	-19.7127441905	427.412705176	0.856246308121	-18.5651752652	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00349 = R00264	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)CO = O=CC(=O)C(O)C(O)CO	2	196.963303017	-155.07853394	75.3494466259	45.7854857045	16.2209793933	-13.3489792562	-42.9733059514	-73.1263061666	-107.445824638	-211.820746126	-267.470009286	-313.751998388	75.3494466259	45.7854857045	16.2209793933	-13.3489792562	-42.9733059514	-73.1263061666	-107.445824638	-211.820746126	-267.470009286	-313.751998388	-360.699839034	-416.964979516	-475.75933831	-534.853224119
R00213 + C00282 = R00126	-27.9045704025	605.028290696	0.900376484461	-19.5220079552	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00213 = R00126	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(=O)CO = O=C(CO)C(=O)C(O)CO	2	191.146257084	-157.78002316	256.090425747	196.962625127	137.834824703	78.7070262376	19.5792473573	-39.5483356733	-98.6739604159	-216.692527454	-273.852331207	-321.909968778	256.090425747	196.962625127	137.834824703	78.7070262376	19.5792473573	-39.5483356733	-98.6739604159	-216.692527454	-273.852331207	-321.909968778	-359.98980116	-407.960670521	-473.433602819	-540.955920958
R00237 + C00282 = R00243	-29.3421534915	636.198039111	0.902648500998	-19.5712699311	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00237 = R00243	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C=O = O=CC(O)C(O)C(=O)CO	2	222.28094878	-143.320788189	270.616998982	211.489198302	152.36139727	93.2335927338	34.1057531421	-25.0224369918	-84.1541317048	-202.828877833	-265.101674761	-335.743551705	270.616998982	211.489198302	152.36139727	93.2335927338	34.1057531421	-25.0224369918	-84.1541317048	-202.828877833	-265.101674761	-335.743551705	-406.024188977	-478.920711527	-553.338984658	-617.117743556
R00246 + C00282 = R00219	-25.0450022652	543.026991364	0.252093767446	-5.46590967045	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00246 = R00219	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C=O = CC(O)C(=O)C(=O)C=O	2	129.132403413	-186.579822768	227.314749925	168.186949284	109.059148642	49.9313480036	-9.19645260945	-68.3242529649	-127.452050745	-245.70733723	-304.832276427	-363.931497642	227.314749925	168.186949284	109.059148642	49.9313480036	-9.19645260945	-68.3242529649	-127.452050745	-245.70733723	-304.832276427	-363.931497642	-422.776949274	-479.377877309	-525.348012408	-558.758403923
R00123 + C00282 = R00152	-29.0100882946	628.998184909	0.772271014057	-16.7444187402	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00123 = R00152	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C(=O)O = O=C(CO)CC(O)C(=O)O	2	209.191991156	-149.399419564	270.401601032	211.222630122	151.628654548	90.1222522046	28.5429426194	-31.0831821537	-90.2660562631	-208.527749415	-267.655326566	-326.780342637	270.401601032	211.222630122	151.628654548	90.1222522046	28.5429426194	-31.0831821537	-90.2660562631	-208.527749415	-267.655326566	-326.780342637	-385.880436192	-444.749250879	-502.345785894	-559.418866532
R00237 + C00282 = R00264	-22.8152011771	494.680332682	1.22265968194	-26.5097683572	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00237 = R00264	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C=O = O=CC(=O)C(O)C(O)CO	2	80.7845504833	-209.03300691	204.863858544	145.7360579	86.6082572379	27.4804563921	-31.6473462909	-90.7751673458	-149.903172056	-268.180526675	-327.46041866	-387.166868229	204.863858544	145.7360579	86.6082572379	27.4804563921	-31.6473462909	-90.7751673458	-149.903172056	-268.180526675	-327.46041866	-387.166868229	-449.221293511	-522.388149311	-607.635514334	-695.925912705
R00241 + C00282 = R00217	-34.2006017156	741.539156427	0.969514366191	-21.0210589635	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00241 = R00217	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)CO = O=CC(O)C(=O)C(O)CO	2	327.899387886	-94.2706211519	319.138733917	260.010933721	200.883137536	141.75538146	82.6280264657	23.504681392	-35.5786540876	-149.741249192	-193.910898818	-233.4315273	319.138733917	260.010933721	200.883137536	141.75538146	82.6280264657	23.504681392	-35.5786540876	-149.741249192	-193.910898818	-233.4315273	-272.883547236	-303.17581287	-321.830897152	-326.761171751
R00186 + C00282 = R00152	-25.6328172618	555.77202551	0.383236462522	-8.30935214225	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00186 = R00152	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)C(=O)O = O=C(CO)CC(O)C(=O)O	2	120.701141281	-190.495377849	245.03110234	185.5473409	123.511559975	54.514735848	-11.1769809135	-71.4307887454	-130.742078271	-254.540138062	-332.034528209	-418.792469839	245.03110234	185.5473409	123.511559975	54.514735848	-11.1769809135	-71.4307887454	-130.742078271	-254.540138062	-332.034528209	-418.792469839	-507.17971039	-594.935428414	-676.904902463	-744.741074301
R00244 + C00282 = R00314	-30.7158700291	665.983029765	0.552950662221	-11.989103906	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00244 = R00314	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CC(=O)O = O=C(O)CC(O)C(=O)CO	2	246.178774927	-132.222419625	287.581149546	228.433763718	169.117134015	108.609948602	46.4323413102	-13.8100446374	-73.0800110457	-191.351657409	-250.479324819	-309.604348081	287.581149546	228.433763718	169.117134015	108.609948602	46.4323413102	-13.8100446374	-73.0800110457	-191.351657409	-250.479324819	-309.604348081	-368.704799901	-427.606190613	-485.989193668	-544.707610317
R00160 + C00282 = R00291	-22.1622622117	480.523277387	0.551007622308	-11.9469748174	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00160 = R00291	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C(=O)O = O=C(O)C(=O)C(O)CCO	2	60.7161931027	-218.35293523	201.432036416	142.111187938	81.5819125855	19.4083359305	-40.8147765517	-100.081602358	-159.223684031	-277.481066798	-336.610759306	-395.757381847	201.432036416	142.111187938	81.5819125855	19.4083359305	-40.8147765517	-100.081602358	-159.223684031	-277.481066798	-336.610759306	-395.757381847	-455.077731783	-516.429281778	-593.537234521	-683.603415568
R00156 + C00282 = R00291	-26.2626870403	569.428893542	0.527959380979	-11.4472416964	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00156 = R00291	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CCO = O=C(O)C(=O)C(O)CCO	2	145.4830146	-178.986449711	244.914447368	185.398293549	123.609777784	59.4087686227	-1.37476353446	-60.7077346053	-119.856548019	-238.114407352	-297.241692185	-356.364131875	244.914447368	185.398293549	123.609777784	59.4087686227	-1.37476353446	-60.7077346053	-119.856548019	-238.114407352	-297.241692185	-356.364131875	-415.438868815	-474.087115256	-530.871792414	-587.753970864
R00213 + C00282 = R00330	-33.3366071987	722.805984114	0.63367743086	-13.7394257399	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00213 = R00330	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(=O)CO = O=C(CO)C(O)C(=O)CO	2	308.97243182	-103.060472284	310.716981808	251.589181273	192.46138169	133.333591635	74.205896867	15.0791549135	-44.0380632085	-161.175364029	-212.830327258	-246.823960554	310.716981808	251.589181273	192.46138169	133.333591635	74.205896867	15.0791549135	-44.0380632085	-161.175364029	-212.830327258	-246.823960554	-263.942908579	-284.564591405	-324.828097596	-379.842091854
R00167 + C00282 = R00268	-26.3851355138	572.083827467	0.372894169142	-8.08511001988	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00167 = R00268	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)C(=O)O = O=C(O)CCC(O)C(=O)O	2	131.295107534	-185.575443236	255.178900796	195.68973607	133.532773214	62.8163782583	-6.00137800999	-67.0805041984	-126.425655454	-244.705445147	-303.833465941	-362.961288598	255.178900796	195.68973607	133.532773214	62.8163782583	-6.00137800999	-67.0805041984	-126.425655454	-244.705445147	-303.833465941	-362.961288598	-422.089091441	-481.216892303	-540.344692967	-599.47249361
R00244 + C00282 = R00342	-27.6270357277	599.01077	0.730033758231	-15.8286284476	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00244 = R00342	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CC(=O)O = O=CC(O)C(O)CC(=O)O	2	179.206540411	-163.324936549	256.478539276	197.331153448	138.014523745	77.5073383339	15.3297311098	-44.9126540045	-104.18261201	-222.453333981	-281.572602742	-340.614123801	256.478539276	197.331153448	138.014523745	77.5073383339	15.3297311098	-44.9126540045	-104.18261201	-222.453333981	-281.572602742	-340.614123801	-398.924996707	-452.71588761	-501.943690646	-557.614490619
R00123 + C00282 = R00131	-25.6089640111	555.254838136	0.625838425112	-13.5694600247	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00123 = R00131	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C(=O)O = O=CC(O)CC(O)C(=O)O	2	135.153082061	-183.783764657	236.312626531	177.131659128	117.519108934	55.9061655585	-5.80693304829	-65.4637154207	-124.650055426	-242.9120772	-302.039133209	-361.15890851	236.312626531	177.131659128	117.519108934	55.9061655585	-5.80693304829	-65.4637154207	-124.650055426	-242.9120772	-302.039133209	-361.15890851	-420.207132198	-478.606156436	-533.880667635	-588.68631303
R00305 + C00282 = R00217	-25.3535600338	549.71715633	0.676674786046	-14.6716965446	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00305 = R00217	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C=O = O=CC(O)C(=O)C(O)CO	2	135.514149796	-183.616081505	230.854529208	171.726728015	112.598921861	53.4710660913	-5.65728579373	-64.7905954008	-123.97314113	-245.93996522	-309.991231598	-371.244766368	230.854529208	171.726728015	112.598921861	53.4710660913	-5.65728579373	-64.7905954008	-123.97314113	-245.93996522	-309.991231598	-371.244766368	-438.193562318	-527.70411039	-628.935859996	-721.842990517
R00156 + C00282 = R00222	-35.0365089192	759.663338211	0.533243879266	-11.5618204524	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00156 = R00222	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CCO = O=C(O)C(O)C(=O)CCO	2	321.528547727	-97.2292974642	340.835561584	281.094181721	217.417337348	146.437615652	81.1974193953	21.134749648	-38.0918495411	-156.355167501	-215.453855018	-274.293377077	340.835561584	281.094181721	217.417337348	146.437615652	81.1974193953	21.134749648	-38.0918495411	-156.355167501	-215.453855018	-274.293377077	-330.866086438	-377.408230131	-417.478338857	-468.459538423
R00252 + C00282 = R00314	-26.108967108	566.095930284	0.774453845651	-16.7917470041	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00252 = R00314	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)CO = O=C(O)CC(O)C(=O)CO	2	143.923317781	-179.710787148	242.471546614	183.313442045	123.894752351	62.7070027769	-0.650377367974	-61.2377860137	-120.550384476	-238.977514388	-299.400854633	-367.159095823	242.471546614	183.313442045	123.894752351	62.7070027769	-0.650377367974	-61.2377860137	-120.550384476	-238.977514388	-299.400854633	-367.159095823	-448.936764607	-535.505513851	-619.339802535	-704.56751593
R00349 + C00282 = R00243	-26.2089191457	568.263095363	0.614549950025	-13.3247027439	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00349 = R00243	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)CO = O=CC(O)C(O)C(=O)CO	2	337.792385072	-89.6762229713	140.792679312	111.228718354	81.6642116735	52.0942493331	22.4698857292	-7.6834835649	-42.0066920396	-146.779005036	-205.421173138	-262.638589616	140.792679312	111.228718354	81.6642116735	52.0942493331	22.4698857292	-7.6834835649	-42.0066920396	-146.779005036	-205.421173138	-262.638589616	-317.812642251	-373.807449484	-421.772716386	-456.354962722
R00241 + C00282 = R00126	-31.7228961046	687.817419485	1.04607157854	-22.6809762695	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00241 = R00126	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)CO = O=C(CO)C(=O)C(O)CO	2	273.924973077	-119.336831981	294.553627185	235.425826547	176.298025943	117.170225675	58.0424287708	-1.08533449801	-60.2127614767	-178.427969219	-237.243373191	-295.214736587	294.553627185	235.425826547	176.298025943	117.170225675	58.0424287708	-1.08533449801	-60.2127614767	-178.427969219	-237.243373191	-295.214736587	-353.560721226	-412.072935457	-467.025653564	-509.116040223
R00303 + C00282 = R00134	-25.006559151	542.193465841	0.566178215051	-12.2759043678	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00303 = R00134	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)C(=O)O = O=C(O)C(=O)CC(O)CO	2	122.090837833	-189.849990087	230.234018028	170.941891721	110.554362656	48.214136311	-12.2655171404	-71.5738375179	-130.720301769	-248.978129574	-308.107464145	-367.250408804	230.234018028	170.941891721	110.554362656	48.214136311	-12.2655171404	-71.5738375179	-130.720301769	-248.978129574	-308.107464145	-367.250408804	-426.528656928	-487.071257116	-555.374162083	-637.732287546
R00246 + C00282 = R00202	-32.7810257799	710.759840012	0.686476665267	-14.8842213802	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00246 = R00202	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)C=O = CC(=O)C(O)C(=O)C=O	2	113.444749508	-193.865312413	403.448443076	314.756802758	226.065708219	137.380069916	48.7488386405	-39.3533296126	-123.285104599	-254.960281352	-314.010515568	-370.528386488	403.448443076	314.756802758	226.065708219	137.380069916	48.7488386405	-39.3533296126	-123.285104599	-254.960281352	-314.010515568	-370.528386488	-416.195974874	-449.461578549	-479.46185496	-509.070219743
R00275 + C00282 = R00163	-24.1077862189	522.706226188	0.55867677194	-12.113257703	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00275 = R00163	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CC(=O)O = O=C(O)CC(O)CC(=O)O	2	92.858694435	-203.425664266	226.423886442	167.23843348	107.55049184	44.2174726861	-23.3260287434	-84.8639917101	-144.269682698	-262.556286931	-321.684369814	-380.81219868	226.423886442	167.23843348	107.55049184	44.2174726861	-23.3260287434	-84.8639917101	-144.269682698	-262.556286931	-321.684369814	-380.81219868	-439.940002144	-499.067803068	-558.195603738	-617.323404383
R00248 + C00282 = R00217	-27.3372805939	592.728284702	0.98081810376	-21.2661471665	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00248 = R00217	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)CO = O=CC(O)C(=O)C(O)CO	2	345.28972673	-86.1943890816	161.005074879	131.440910305	101.874367748	72.2840750334	42.4592025761	10.5423445076	-31.6207224133	-141.012431643	-183.660968328	-214.916666681	161.005074879	131.440910305	101.874367748	72.2840750334	42.4592025761	10.5423445076	-31.6207224133	-141.012431643	-183.660968328	-214.916666681	-242.068598024	-268.503961645	-286.672214587	-291.552466849
R00303 + C00282 = R00131	-26.7136672968	579.207070011	0.491158367512	-10.6493202819	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00303 = R00131	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)C(=O)O = O=CC(O)CC(O)C(=O)O	2	144.324752527	-179.524357188	255.319679068	195.843821588	133.861071339	64.9101729304	-0.861552546507	-61.1330356777	-120.384129513	-238.65340493	-297.781364435	-356.909521948	255.319679068	195.843821588	133.861071339	64.9101729304	-0.861552546507	-61.1330356777	-120.384129513	-238.65340493	-297.781364435	-356.909521948	-416.040724539	-475.19866867	-534.459436551	-593.694809031
R00252 + C00282 = R00120	-27.2696475592	591.261861862	0.958559325594	-20.7835312255	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00252 = R00120	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)CO = O=C(O)CC(=O)C(O)CO	2	171.157782471	-167.062853193	253.050126683	193.8978824	134.536016228	73.7813449624	11.4986181895	-48.6540358255	-107.90941361	-226.31827473	-286.634887481	-353.371598699	253.050126683	193.8978824	134.536016228	73.7813449624	11.4986181895	-48.6540358255	-107.90941361	-226.31827473	-286.634887481	-353.371598699	-427.805224058	-492.073912508	-545.111637589	-599.790504849
R00160 + C00282 = R00227	-27.0150546916	585.741766577	0.818361851648	-17.7437625857	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00160 = R00227	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C(=O)O = O=CCC(O)C(O)C(=O)O	2	149.381084303	-177.176150565	259.135802126	199.570748837	136.978915008	67.1021266253	1.41401497913	-58.7934050775	-118.036717062	-236.305115326	-295.433033328	-354.560939405	259.135802126	199.570748837	136.978915008	67.1021266253	1.41401497913	-58.7934050775	-118.036717062	-236.305115326	-295.433033328	-354.560939405	-413.697874384	-473.530776853	-545.527606347	-632.593928576
R00219 + C00282 = R00238	-27.1668466385	589.032927159	0.685891805396	-14.8715404194	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00219 = R00238	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C=O = CC(O)C(O)C(=O)C=O	2	175.138446908	-165.214196299	248.680169347	189.552368706	130.424568066	71.2967674461	12.1689670195	-46.9588314725	-106.086610618	-224.339847586	-283.446179712	-342.361762737	248.680169347	189.552368706	130.424568066	71.2967674461	12.1689670195	-46.9588314725	-106.086610618	-224.339847586	-283.446179712	-342.361762737	-399.58387651	-449.135053288	-496.246444279	-552.06208303
R00152 + C00282 = R00211	-20.1868685702	437.692693684	0.388828233079	-8.43059319108	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00152 = R00211	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)C(=O)O = O=C(O)C(O)CC(O)CO	2	17.5916735834	-238.380355666	181.717864477	122.55638511	63.1111994028	2.00419309006	-60.1070280532	-120.023233468	-179.243180001	-297.509138036	-356.63746321	-415.769577017	181.717864477	122.55638511	63.1111994028	2.00419309006	-60.1070280532	-120.023233468	-179.243180001	-297.509138036	-356.63746321	-415.769577017	-474.940145023	-534.470149633	-596.076875232	-658.875145726
R00126 + C00282 = R00259	-26.4390462111	573.252721902	0.501494610543	-10.8734312206	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00126 = R00259	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)CO = O=C(C(O)CO)C(O)CO	2	159.345942855	-172.548379311	241.369618874	182.241818212	123.114017359	63.9862146101	4.85839289291	-54.2696185023	-113.399526469	-231.884623803	-292.912340357	-362.470979088	241.369618874	182.241818212	123.114017359	63.9862146101	4.85839289291	-54.2696185023	-113.399526469	-231.884623803	-292.912340357	-362.470979088	-438.714585072	-502.830893244	-553.184007763	-603.347139883
R00202 + C00282 = R00288	-26.1225956391	566.391424776	0.760135990518	-16.4813065533	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00202 = R00288	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C=O = CC(=O)C(O)C(O)C=O	2	335.917440742	-90.5469642294	139.928230801	110.364269837	80.7997630949	51.2298001371	21.6054303624	-8.54800034151	-42.8718033763	-147.705270612	-206.887398264	-268.394729774	139.928230801	110.364269837	80.7997630949	51.2298001371	21.6054303624	-8.54800034151	-42.8718033763	-147.705270612	-206.887398264	-268.394729774	-338.856554802	-411.012898162	-465.070378884	-501.302904997
R00217 + C00282 = R00259	-24.1615118357	523.871107696	0.66117566656	-14.3356438611	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00217 = R00259	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)CO = O=C(C(O)CO)C(O)CO	2	109.711650782	-195.598997531	218.800104752	159.672303647	100.544498376	41.4166514345	-17.7116121929	-76.8440417832	-136.018041249	-258.555751222	-334.229222121	-422.238595766	218.800104752	159.672303647	100.544498376	41.4166514345	-17.7116121929	-76.8440417832	-136.018041249	-258.555751222	-334.229222121	-422.238595766	-517.376166453	-609.712423222	-696.363171567	-783.686415746
R00131 + C00282 = R00211	-23.6181765875	512.090485679	0.698051033089	-15.1351774014	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00131 = R00211	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C(=O)O = O=C(O)C(O)CC(O)CO	2	92.2850279008	-203.69208024	216.110769311	156.951286436	97.5246753493	36.5242100692	-25.4532220525	-85.338769868	-144.555250506	-262.820879918	-321.949726234	-381.08708081	216.110769311	156.951286436	97.5246753493	36.5242100692	-25.4532220525	-85.338769868	-144.555250506	-262.820879918	-321.949726234	-381.08708081	-440.309518684	-500.309313743	-564.238063158	-629.303768896
R00265 + C00282 = R00146	-25.3511911158	549.665793331	0.479395278192	-10.3942723915	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00265 = R00146	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC(=O)O = CC(=O)C(O)CC(=O)O	2	126.908474228	-187.612635778	235.146214149	175.997362624	116.664624019	55.9218836614	-7.74800175753	-69.0244641439	-128.452762845	-246.751743448	-305.961251369	-365.874825139	235.146214149	175.997362624	116.664624019	55.9218836614	-7.74800175753	-69.0244641439	-128.452762845	-246.751743448	-305.961251369	-365.874825139	-430.923109631	-508.663271852	-586.554431183	-651.750317941
R00137 + C00282 = R00184	-34.1647029799	740.760798244	0.641374183941	-13.9063071249	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00137 = R00184	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C(=O)O = CCC(=O)C(O)C(=O)O	2	301.740407023	-106.419090602	332.555521429	273.011848891	210.509218214	139.895829595	72.6226787329	12.014223654	-47.2751253053	-165.547109295	-224.660941013	-283.648285459	332.555521429	273.011848891	210.509218214	139.895829595	72.6226787329	12.014223654	-47.2751253053	-165.547109295	-224.660941013	-283.648285459	-341.44992737	-391.798537464	-428.022380663	-458.490271545
R00279 + C00282 = R00271	-25.9150363712	561.891114353	0.5892819878	-12.776841524	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00279 = R00271	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C=O = O=CC(O)C(O)C(O)CO	2	147.996467929	-177.819179046	236.075506059	176.947705417	117.819904775	58.6921041259	-0.435696588289	-59.5634979554	-118.691305852	-236.947705185	-296.082758399	-355.282845392	236.075506059	176.947705417	117.819904775	58.6921041259	-0.435696588289	-59.5634979554	-118.691305852	-236.947705185	-296.082758399	-355.282845392	-415.109892598	-479.352117313	-549.446021412	-612.690757953
R00330 + C00282 = R00188	-21.0652722052	456.738285216	0.671154059297	-14.5519958714	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00330 = R00188	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(=O)CO = O=C(CO)C(O)C(O)CO	2	42.7858216969	-226.67996335	187.32565364	128.197852898	69.070051253	9.94224057661	-49.1856604125	-108.314464486	-167.452295099	-286.765585105	-352.83001815	-432.830552867	187.32565364	128.197852898	69.070051253	9.94224057661	-49.1856604125	-108.314464486	-167.452295099	-286.765585105	-352.83001815	-432.830552867	-519.788506879	-608.205109706	-696.866379958	-785.555002922
R00264 + C00282 = R00271	-27.9568997827	606.162898933	0.753783805985	-16.343578171	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00264 = R00271	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)CO = O=CC(O)C(O)C(O)CO	2	192.243343961	-157.270526002	256.672001515	197.544200831	138.416399757	79.2885947941	20.1607509409	-38.9674818089	-98.0996027287	-216.821732573	-279.554016401	-354.492518567	256.672001515	197.544200831	138.416399757	79.2885947941	20.1607509409	-38.9674818089	-98.0996027287	-216.821732573	-279.554016401	-354.492518567	-439.48075459	-519.926446063	-577.602022061	-613.751932135
R00217 + C00282 = R00271	-21.8167996509	473.032940871	0.690439882917	-14.9701520635	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00217 = R00271	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)CO = O=CC(O)C(O)C(O)CO	2	58.8728855429	-219.208984083	195.191268597	136.063467491	76.9356622089	17.8078151643	-41.3204494985	-100.452889443	-159.626992449	-282.176086076	-357.952521737	-446.942813679	195.191268597	136.063467491	76.9356622089	17.8078151643	-41.3204494985	-100.452889443	-159.626992449	-282.176086076	-357.952521737	-446.942813679	-548.847181599	-657.733435318	-755.84049138	-846.183785662
R00227 + C00282 = R00230	-22.8241795481	494.875002171	0.533390792268	-11.5650058275	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00227 = R00230	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C(=O)O = O=C(O)C(O)C(O)CCO	2	75.069374549	-211.687186773	208.115410021	148.952892844	89.4994467197	28.4009282971	-33.5133815015	-93.3423377675	-152.551148933	-270.8159105	-329.944784032	-389.082473159	208.115410021	148.952892844	89.4994467197	28.4009282971	-33.5133815015	-93.3423377675	-152.551148933	-270.8159105	-329.944784032	-389.082473159	-448.30668544	-508.207612262	-569.609621771	-629.843973889
R00134 + C00282 = R00211	-25.2474464917	547.416397206	0.734391754166	-15.9231187333	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00134 = R00211	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)CO = O=C(O)C(O)CC(O)CO	2	112.831249952	-194.150227206	240.412650487	181.069436438	120.047604167	52.4364668235	-14.8330373236	-75.6817478928	-135.002858114	-253.279935139	-312.407406389	-371.52997382	240.412650487	181.069436438	120.047604167	52.4364668235	-14.8330373236	-75.6817478928	-135.002858114	-253.279935139	-312.407406389	-371.52997382	-430.60536616	-489.220505162	-544.107117491	-586.050070245
R00126 + C00282 = R00188	-26.5144908999	574.888517416	0.943714095308	-20.4616562003	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00126 = R00188	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)CO = O=C(CO)C(O)C(O)CO	2	160.984535214	-171.787402064	242.125220112	182.997419454	123.86961865	64.7418163845	5.61399950719	-53.5139634891	-112.643387482	-231.07541127	-291.635003791	-357.571534234	242.125220112	182.997419454	123.86961865	64.7418163845	5.61399950719	-53.5139634891	-112.643387482	-231.07541127	-291.635003791	-357.571534234	-423.568603887	-484.63602018	-548.087864325	-624.268163407
R00236 + C00282 = R00118	-19.4300309719	421.282903034	0.597461661921	-12.9541936269	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00236 = R00118	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C(=O)O = CC(O)CC(=O)C(=O)O	2	-0.194815608417	-246.640563574	175.328584256	116.069571175	55.8517525817	-6.95160721288	-68.2015593704	-127.656206876	-186.882144942	-310.774324823	-388.414680122	-475.22219508	175.328584256	116.069571175	55.8517525817	-6.95160721288	-68.2015593704	-127.656206876	-186.882144942	-310.774324823	-388.414680122	-475.22219508	-563.709329313	-652.380393191	-741.07002862	-829.761523011
R00219 + C00282 = R00144	-34.4633818685	747.236768841	0.719175536189	-15.5931999343	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00219 = R00144	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C=O = CC(O)C(=O)C(O)C=O	2	333.878532718	-91.4938517236	321.388519853	262.260720159	203.132928993	144.005223113	84.8783700425	25.7600412969	-33.2734200824	-143.928332017	-181.946243039	-209.980662802	321.388519853	262.260720159	203.132928993	144.005223113	84.8783700425	25.7600412969	-33.2734200824	-143.928332017	-181.946243039	-209.980662802	-225.811101033	-231.741600487	-245.29456085	-271.052172289
R00137 + C00282 = R00148	-25.2231874439	546.890411318	0.43658100602	-9.46597120174	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00137 = R00148	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C(=O)O = CCC(O)C(=O)C(=O)O	2	122.353546693	-189.727985695	234.778182588	175.3793714	114.168291691	49.5797156445	-11.9740390792	-71.4344198361	-130.596732941	-248.856009743	-307.982613428	-367.098107879	234.778182588	175.3793714	114.168291691	49.5797156445	-11.9740390792	-71.4344198361	-130.596732941	-248.856009743	-307.982613428	-367.098107879	-426.103457069	-484.066981047	-535.179398211	-572.08844405
R00222 + C00282 = R00230	-19.1021054631	414.172805757	0.618458478171	-13.4094476466	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00222 = R00230	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CCO = O=C(O)C(O)C(O)CCO	2	-7.99750831407	-250.264205277	171.901410593	112.719914649	53.0922386569	-8.93077895927	-71.8534238226	-131.893275663	-191.125531364	-309.3958498	-368.551546142	-427.953436437	171.901410593	112.719914649	53.0922386569	-8.93077895927	-71.8534238226	-131.893275663	-191.125531364	-309.3958498	-368.551546142	-427.953436437	-489.496261341	-559.984643383	-632.990098076	-696.12557026
R00314 + C00282 = R00168	-21.7988453231	472.643654238	0.622675533456	-13.5008820503	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00314 = R00168	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)CO = O=C(O)CC(O)C(O)CO	2	52.5458988858	-222.14729443	197.951561944	138.810903109	79.5574443027	19.4091595371	-42.8716192403	-103.631870486	-162.994915005	-281.277629811	-340.40634294	-399.540811122	197.951561944	138.810903109	79.5574443027	19.4091595371	-42.8716192403	-103.631870486	-162.994915005	-281.277629811	-340.40634294	-399.540811122	-458.733792038	-518.408697388	-579.441750221	-639.696823549
R00342 + C00282 = R00168	-24.9523208264	541.017467774	0.469584851099	-10.1815622209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00342 = R00168	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CC(=O)O = O=C(O)CC(O)C(O)CO	2	120.919687173	-190.393883143	229.705066577	170.564407742	111.310948936	51.1626641679	-11.1181146769	-71.8783667562	-131.241419678	-249.525058876	-308.662170653	-367.880141039	229.705066577	170.564407742	111.310948936	51.1626641679	-11.1181146769	-71.8783667562	-131.241419678	-249.525058876	-308.662170653	-367.880141039	-427.862700869	-492.648106028	-562.83635888	-626.139048885
R00265 + C00282 = R00324	-23.402641871	507.417251179	0.428630465869	-9.29358719249	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00265 = R00324	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC(=O)O = CC(O)C(=O)CC(=O)O	2	86.7274347393	-206.273077225	214.417644867	155.272495674	95.9760629738	35.5365850359	-27.0998035487	-87.7830810927	-147.122618919	-265.410280272	-324.610017871	-384.427342337	214.417644867	155.272495674	95.9760629738	35.5365850359	-27.0998035487	-87.7830810927	-147.122618919	-265.410280272	-324.610017871	-384.427342337	-448.562636817	-520.220213977	-585.68188242	-645.776321484
R00293 + C00282 = R00142	-25.9040932635	561.653845345	0.400168357403	-8.67647033358	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00293 = R00142	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)CO = CC(=O)C(=O)C(O)CO	2	147.759470747	-177.9292427	235.964919836	176.837119195	117.709318557	58.581517955	-0.546282288823	-59.6740789528	-118.801839818	-237.053066617	-296.141186552	-354.880611251	235.964919836	176.837119195	117.709318557	58.581517955	-0.546282288823	-59.6740789528	-118.801839818	-237.053066617	-296.141186552	-354.880611251	-410.795114064	-458.156797262	-507.886795859	-565.151637881
R00264 + C00282 = R00188	-30.1817123879	654.40139708	0.925517555842	-20.0671179221	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00264 = R00188	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)CO = O=C(CO)C(O)C(O)CO	2	240.485237368	-134.866550429	279.069450682	219.941650003	160.813848988	101.686044613	42.5582066348	-16.569967362	-75.7015007675	-194.359173411	-256.520368445	-326.855844026	279.069450682	219.941650003	160.813848988	101.686044613	42.5582066348	-16.569967362	-75.7015007675	-194.359173411	-256.520368445	-326.855844026	-394.830746485	-455.677549128	-514.995547035	-574.142573969
R00219 + C00282 = R00336	-31.4410536914	681.706498189	0.522257947463	-11.3236229299	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00219 = R00336	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C=O = CC(O)C(=O)C(=O)CO	2	267.811929462	-122.175785226	291.718750509	232.590949868	173.463149227	114.335348591	55.2075480115	-3.92025201133	-63.0480464649	-181.30296709	-240.424582695	-299.490805436	291.718750509	232.590949868	173.463149227	114.335348591	55.2075480115	-3.92025201133	-63.0480464649	-181.30296709	-240.424582695	-299.490805436	-358.028713726	-412.969872135	-460.537442439	-499.527989831
R00315 + C00282 = R00142	-24.2071859768	524.861416709	0.635389618197	-13.7765494712	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00315 = R00142	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C=O = CC(=O)C(=O)C(O)CO	2	281.92880838	-115.61977782	127.313681205	97.7496019128	68.1839120147	38.6021296263	8.86076517734	-22.3546507666	-62.0827540033	-174.044537897	-233.272566339	-293.962078754	127.313681205	97.7496019128	68.1839120147	38.6021296263	8.86076517734	-22.3546507666	-62.0827540033	-174.044537897	-233.272566339	-293.962078754	-360.843908585	-428.589899563	-489.724141402	-549.082346063
R00315 + C00282 = R00144	-26.1013481597	565.930735865	0.828489523696	-17.9633512773	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00315 = R00144	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C=O = CC(O)C(=O)C(O)C=O	2	323.534250301	-96.2978308845	145.623867384	116.059789039	86.4941086132	56.9124209433	27.1720036408	-4.03394465662	-43.6677511261	-148.033519156	-186.194055892	-216.205637542	145.623867384	116.059789039	86.4941086132	56.9124209433	27.1720036408	-4.03394465662	-43.6677511261	-148.033519156	-186.194055892	-216.205637542	-243.264711156	-271.505858164	-300.880589722	-330.42475567
R00293 + C00282 = R00344	-31.6108966265	685.3890412	0.702684877551	-15.2356486493	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00293 = R00344	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)CO = CC(=O)C(O)C(=O)CO	2	271.557142365	-120.436474174	293.337818354	234.210017821	175.082218267	115.9544285	56.826736606	-2.29997660629	-61.4169076055	-178.525576384	-230.060875566	-264.063405374	293.337818354	234.210017821	175.082218267	115.9544285	56.826736606	-2.29997660629	-61.4169076055	-178.525576384	-230.060875566	-264.063405374	-278.964588767	-286.068877223	-303.938830469	-331.379251681
R00202 + C00282 = R00238	-19.0486440772	413.013653314	0.876118412515	-18.9960432261	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00202 = R00238	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C=O = CC(O)C(O)C(=O)C=O	2	182.539675616	-161.776998141	68.6981847093	39.1342237448	9.56971700289	-20.0002459538	-49.6246157175	-79.7780463118	-114.10184825	-218.935194952	-278.116232057	-339.613165379	68.6981847093	39.1342237448	9.56971700289	-20.0002459538	-49.6246157175	-79.7780463118	-114.10184825	-218.935194952	-278.116232057	-339.613165379	-410.013142397	-482.899643534	-545.980893215	-605.598558698
R00120 + C00282 = R00168	-20.262305536	439.328321747	0.560207355739	-12.1464438976	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00120 = R00168	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)CO = O=C(O)CC(O)C(O)CO	2	17.1620332833	-238.579884543	183.588325717	124.441806596	65.1315242679	4.55016119356	-58.8052709558	-120.000276832	-179.420542028	-297.721525626	-356.95696625	-417.112964405	183.588325717	124.441806596	65.1315242679	4.55016119356	-58.8052709558	-120.000276832	-179.420542028	-297.721525626	-356.95696625	-417.112964405	-483.649988745	-565.624954889	-657.454571325	-748.258490788
R00243 + C00282 = R00188	-23.8433976001	516.973738935	0.587886819777	-12.7465914207	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00243 = R00188	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)CO = O=C(CO)C(O)C(O)CO	2	103.078887356	-198.6793134	215.215765993	156.087965351	96.9601647055	37.8323640211	-21.2954370482	-80.4232419661	-139.551085368	-257.811366503	-316.979656594	-376.3797048	215.215765993	156.087965351	96.9601647055	37.8323640211	-21.2954370482	-80.4232419661	-139.551085368	-257.811366503	-316.979656594	-376.3797048	-436.12839527	-497.245531163	-567.392620961	-651.051287368
R00315 + C00282 = R00288	-25.3943967854	550.60258082	0.532751319876	-11.551140755	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00315 = R00288	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C=O = CC(=O)C(O)C(O)C=O	2	307.669844791	-103.665405588	139.268298931	109.704219639	80.1385297383	50.5567473278	20.8153826579	-10.4000354955	-50.1281608273	-162.092374426	-221.342422811	-282.245565911	139.268298931	109.704219639	80.1385297383	50.5567473278	20.8153826579	-10.4000354955	-50.1281608273	-162.092374426	-221.342422811	-282.245565911	-350.758163077	-421.889829632	-475.79922286	-512.016276751
R00291 + C00282 = R00230	-27.5294609795	596.89514943	0.379479920652	-8.22790261361	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00291 = R00230	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CCO = O=C(O)C(O)C(O)CCO	2	160.535923818	-171.995741291	264.333836548	204.92711456	143.41110996	74.6093798089	7.23007084634	-53.5394796701	-112.849521148	-231.12529821	-290.252397236	-349.3713699	264.333836548	204.92711456	143.41110996	74.6093798089	7.23007084634	-53.5394796701	-112.849521148	-231.12529821	-290.252397236	-349.3713699	-408.412167224	-466.794446519	-523.08533278	-580.31982608
R00243 + C00282 = R00271	-21.4670794287	465.450289527	0.594465733853	-12.8892357649	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00243 = R00271	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)CO = O=CC(O)C(O)C(O)CO	2	51.5520426876	-222.608850318	191.292755482	132.164954834	73.0371541294	13.9093528575	-45.2184540871	-104.346317758	-163.474748674	-281.79948701	-341.538865895	-405.541940686	191.292755482	132.164954834	73.0371541294	13.9093528575	-45.2184540871	-104.346317758	-163.474748674	-281.79948701	-341.538865895	-405.541940686	-482.30396472	-563.019989442	-631.524657331	-692.186206879
R00293 + C00282 = R00336	-24.7269682468	536.131361876	0.426519419617	-9.24781538227	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00293 = R00336	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)CO = CC(O)C(=O)C(=O)CO	2	122.236777439	-189.782214403	224.112351535	164.984550894	105.856750253	46.7289496144	-12.3988509925	-71.5266512872	-130.654448459	-248.909668086	-308.034000897	-367.127297809	224.112351535	164.984550894	105.856750253	46.7289496144	-12.3988509925	-71.5266512872	-130.654448459	-248.909668086	-308.034000897	-367.127297809	-425.926514463	-482.794012647	-534.779110903	-575.462850166
R00236 + C00282 = R00173	-27.1146941174	587.902153588	0.216359504877	-4.69111760264	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00236 = R00173	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C(=O)O = CC(=O)CC(O)C(=O)O	2	151.94158031	-175.987032851	260.453680582	201.07927982	139.809441442	71.5201096287	4.03386096559	-56.8270581725	-116.212452555	-240.122412458	-317.762929616	-404.57046076	260.453680582	201.07927982	139.809441442	71.5201096287	4.03386096559	-56.8270581725	-116.212452555	-240.122412458	-317.762929616	-404.57046076	-493.057596611	-581.728660651	-670.418296096	-759.109790488
R00202 + C00282 = R00344	-30.0606172346	651.775805912	0.761584952176	-16.5127230123	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00202 = R00344	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C=O = CC(=O)C(O)C(=O)CO	2	421.36442534	-50.8646047586	179.49047477	149.926513914	120.362008258	90.7920561573	61.1677949534	31.0154499107	-3.29750116344	-106.985980673	-158.593267629	-195.150073562	179.49047477	149.926513914	120.362008258	90.7920561573	61.1677949534	31.0154499107	-3.29750116344	-106.985980673	-158.593267629	-195.150073562	-222.967811836	-251.481084877	-280.90336886	-310.452624933
R00336 + C00282 = R00299	-26.4907706802	574.374214426	0.571926406982	-12.4005369529	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00336 = R00299	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)CO = CC(O)C(=O)C(O)CO	2	160.479626581	-172.021886241	241.872686248	182.744885607	123.617084966	64.4892843268	5.36148371396	-53.7663166396	-112.894114401	-231.14939889	-290.274322047	-349.373589825	241.872686248	182.744885607	123.617084966	64.4892843268	5.36148371396	-53.7663166396	-112.894114401	-231.14939889	-290.274322047	-349.373589825	-408.238338534	-465.93398244	-523.40318357	-582.132423383
R00324 + C00282 = R00242	-21.2084468061	459.842604073	0.445861959831	-9.66720130606	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00324 = R00242	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC(=O)O = CC(O)C(O)CC(=O)O	2	37.0901695115	-229.325076206	193.431521834	134.291310122	75.0413551548	14.8596860205	-48.4290920729	-110.521229587	-170.144249954	-288.459327785	-347.598888681	-406.838477165	193.431521834	134.291310122	75.0413551548	14.8596860205	-48.4290920729	-110.521229587	-170.144249954	-288.459327785	-347.598888681	-406.838477165	-467.033198285	-533.689138047	-614.555474398	-702.121396648
R00136 + C00282 = R00290	-26.1258011419	566.460926648	0.702715195636	-15.2363060075	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00136 = R00290	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(C)=O = CC(=O)C(=O)C(C)O	2	152.566326034	-175.696895235	238.197701802	179.069901161	119.942100519	60.814299878	1.68649924311	-57.4413013314	-116.569101302	-234.824628789	-293.951758572	-353.072852561	238.197701802	179.069901161	119.942100519	60.814299878	1.68649924311	-57.4413013314	-116.569101302	-234.824628789	-293.951758572	-353.072852561	-412.133778645	-470.61132015	-524.585982387	-564.968504519
R00259 + C00282 = R00249	-21.5382078744	466.992500043	0.637836388609	-13.8296004697	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00259 = R00249	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(C(O)CO)C(O)CO = OCC(O)C(O)C(O)CO	2	53.0972593952	-221.891237577	192.004589868	132.876789226	73.748988573	14.6211878213	-44.506613921	-103.63442557	-162.762336282	-281.030039509	-340.267331988	-400.441043445	192.004589868	132.876789226	73.748988573	14.6211878213	-44.506613921	-103.63442557	-162.762336282	-281.030039509	-340.267331988	-400.441043445	-466.959074472	-547.088439717	-628.368346155	-695.908768016
R00151 + C00282 = R00216	-30.5216413954	661.771754816	0.380326841891	-8.24626560222	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00151 = R00216	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C=O = O=CCC(=O)C(=O)CO	2	205.080546947	-151.308811778	305.376330604	246.194093477	186.535152426	123.102044319	48.1438693358	-27.5478029757	-91.5598958536	-210.500507269	-269.63440558	-328.759710087	305.376330604	246.194093477	186.535152426	123.102044319	48.1438693358	-27.5478029757	-91.5598958536	-210.500507269	-269.63440558	-328.759710087	-387.856242255	-446.674858158	-503.062127077	-548.422403749
R00151 + C00282 = R00348	-21.5016926641	466.200775428	0.398455610436	-8.63933446824	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00151 = R00348	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C=O = O=CC(=O)C(=O)CCO	2	150.160197366	-176.814323348	139.219840862	109.599496133	79.4843934281	45.4162713668	-1.81405106268	-58.8158700805	-117.710327575	-235.937384825	-295.041172766	-353.933572884	139.219840862	109.599496133	79.4843934281	45.4162713668	-1.81405106268	-58.8158700805	-117.710327575	-235.937384825	-295.041172766	-353.933572884	-410.918282683	-458.091374403	-492.127430669	-522.237786372
R00118 + C00282 = R00181	-25.1047762647	544.32301421	0.825706758878	-17.9030152314	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00118 = R00181	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C(=O)O = CC(O)CC(O)C(=O)O	2	108.853988201	-195.997303861	239.459609847	180.192829254	119.785636887	53.5149910345	-15.5037487443	-77.3772813427	-136.835741285	-255.128487827	-314.256626873	-373.384461356	239.459609847	180.192829254	119.785636887	53.5149910345	-15.5037487443	-77.3772813427	-136.835741285	-255.128487827	-314.256626873	-373.384461356	-432.512265381	-491.640066361	-550.767867037	-609.895667682
R00238 + C00282 = R00239	-28.1455083898	610.252320184	0.647074485052	-14.0299013387	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00238 = R00239	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C=O = CC(O)C(O)C(O)C=O	2	196.357626026	-155.359815862	258.534961007	199.407160366	140.279359722	81.1515590653	22.0237582685	-37.1040439246	-96.2318600804	-214.489167679	-273.632457647	-332.912942668	258.534961007	199.407160366	140.279359722	81.1515590653	22.0237582685	-37.1040439246	-96.2318600804	-214.489167679	-273.632457647	-332.912942668	-393.375696967	-458.010149978	-517.813205126	-560.295976723
R00142 + C00282 = R00255	-25.9061266451	561.697933225	0.379888771286	-8.23676733343	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00142 = R00255	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)CO = CC(=O)C(O)C(O)CO	2	147.80313879	-177.908962862	235.986006783	176.858206141	117.730405496	58.6026048217	-0.525196148566	-59.6530000767	-118.780833583	-237.040049065	-296.200624127	-355.648268133	235.986006783	176.858206141	117.730405496	58.6026048217	-0.525196148566	-59.6530000767	-118.780833583	-237.040049065	-296.200624127	-355.648268133	-417.353068024	-484.608384866	-548.418301963	-608.273435987
R00344 + C00282 = R00263	-19.0834624766	413.768587592	0.602336962966	-13.0599001479	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00344 = R00263	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)CO = CC(O)C(O)C(=O)CO	2	-0.188687424242	-246.637717589	167.377131328	108.249330578	49.1215288496	-10.0062826608	-69.1341919892	-128.263079452	-187.401743658	-306.803608864	-373.517836937	-457.710560035	167.377131328	108.249330578	49.1215288496	-10.0062826608	-69.1341919892	-128.263079452	-187.401743658	-306.803608864	-373.517836937	-457.710560035	-560.497977154	-668.088795456	-759.879429903	-832.024656583
R00271 + C00282 = R00249	-23.5124796709	509.798759848	0.851704898187	-18.4667081878	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00271 = R00249	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)CO = OCC(O)C(O)C(O)CO	2	95.9041176146	-202.011341947	211.883335102	152.75553446	93.6277338177	34.4999331695	-24.6278675374	-83.755668832	-142.883476004	-261.139795576	-320.274123294	-379.466916453	211.883335102	152.75553446	93.6277338177	34.4999331695	-24.6278675374	-83.755668832	-142.883476004	-261.139795576	-320.274123294	-379.466916453	-439.218150247	-502.797518543	-572.621117264	-637.141489021
R00144 + C00282 = R00299	-23.2132626414	503.311121253	0.983520382322	-21.3247381055	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00144 = R00299	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C=O = CC(O)C(=O)C(O)CO	2	88.8802008043	-205.273313017	209.633423631	150.505622042	91.3778119252	32.2499165317	-26.8788315906	-86.0161032215	-145.238234057	-271.093527237	-351.322154976	-441.453225732	209.633423631	150.505622042	91.3778119252	32.2499165317	-26.8788315906	-86.0161032215	-145.238234057	-271.093527237	-351.322154976	-441.453225732	-543.0254445	-649.731747361	-741.215558432	-813.177734199
R00229 + C00282 = R00282	-25.3734923716	550.149330276	0.529434429899	-11.4792237808	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00229 = R00282	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C=O = O=CC(=O)CC(O)C=O	2	206.025633181	-150.869905105	193.197501784	163.140951652	129.47491588	82.9924195557	26.2222129305	-32.6441446417	-91.7454378264	-209.990578033	-269.049907497	-327.511111439	193.197501784	163.140951652	129.47491588	82.9924195557	26.2222129305	-32.6441446417	-91.7454378264	-209.990578033	-269.049907497	-327.511111439	-381.283364843	-419.297182151	-437.67752382	-441.78407214
R00144 + C00282 = R00239	-20.7890518403	450.749261455	0.571526382053	-12.391863592	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00144 = R00239	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C=O = CC(O)C(O)C(O)C=O	2	36.3183231692	-229.683528692	185.223242247	126.095440658	66.9676305406	7.83973514403	-51.2890130091	-110.426284949	-169.64841887	-295.504051503	-375.735762573	-465.897410858	185.223242247	126.095440658	66.9676305406	7.83973514403	-51.2890130091	-110.426284949	-169.64841887	-295.504051503	-375.735762573	-465.897410858	-567.751840698	-676.006971032	-769.36845681	-841.909255718
R00142 + C00282 = R00299	-25.1199995381	544.653085985	0.840085490334	-18.2147756058	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00142 = R00299	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)CO = CC(O)C(=O)C(O)CO	2	130.7582883	-185.824746988	228.070228904	168.942428262	109.814627617	50.6868269422	-8.44097403373	-67.568778018	-126.696612086	-244.955889403	-304.117025436	-363.570165427	228.070228904	168.942428262	109.814627617	50.6868269422	-8.44097403373	-67.568778018	-126.696612086	-244.955889403	-304.117025436	-363.570165427	-425.319627978	-492.521086868	-552.245387658	-594.393524713
R00238 + C00282 = R00263	-30.3096567609	657.175493373	0.658450413498	-14.2765547882	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00238 = R00263	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C=O = CC(O)C(O)C(=O)CO	2	243.280815483	-133.568258439	280.326487157	221.198686515	162.070885872	102.943085218	43.8152844493	-15.3125174623	-74.4403308035	-192.697328818	-251.837806741	-311.09040245	280.326487157	221.198686515	162.070885872	102.943085218	43.8152844493	-15.3125174623	-74.4403308035	-192.697328818	-251.837806741	-311.09040245	-371.295580825	-434.513171032	-492.644839781	-534.721657051
R00151 + C00282 = R00257	-26.3458918732	571.232944889	0.988269713643	-21.4277133447	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00151 = R00257	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C=O = O=CCC(O)C(=O)C=O	2	255.192341077	-128.036437244	187.997776468	158.377431739	128.262329034	94.1942069679	46.9638844938	-10.0379349696	-68.9323969196	-187.159944089	-246.268170895	-305.203504318	187.997776468	158.377431739	128.262329034	94.1942069679	46.9638844938	-10.0379349696	-68.9323969196	-187.159944089	-246.268170895	-305.203504318	-362.494172674	-408.532228196	-427.282081756	-430.352903146
R00146 + C00282 = R00242	-19.4374379765	421.443502078	0.495745775576	-10.7487846932	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00146 = R00242	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC(=O)O = CC(O)C(O)CC(=O)O	2	0.758570180008	-246.197802512	174.490667693	115.354158313	56.1405092503	-3.737897464	-65.9931787231	-127.492131394	-187.026390888	-305.330149468	-364.459940042	-423.603279222	174.490667693	115.354158313	56.1405092503	-3.737897464	-65.9931787231	-127.492131394	-187.026390888	-305.330149468	-364.459940042	-423.603279222	-482.88501033	-543.458365031	-611.895210493	-694.35968505
R00173 + C00282 = R00181	-17.4342345716	378.009945694	0.393296854875	-8.52748207233	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00173 = R00181	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C(=O)O = CC(O)CC(O)C(=O)O	2	-42.9762256797	-266.508640851	154.476707255	95.3253143413	35.9701417598	-24.8145320741	-87.5969753473	-148.064236313	-207.363239938	-325.638206459	-384.766183646	-443.894001943	154.476707255	95.3253143413	35.9701417598	-24.8145320741	-87.5969753473	-148.064236313	-207.363239938	-325.638206459	-384.766183646	-443.894001943	-503.02180435	-562.149605168	-621.277405828	-680.405206471
R00344 + C00282 = R00255	-20.4317734601	443.002733751	0.850872760029	-18.4486657266	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00344 = R00255	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)CO = CC(=O)C(O)C(O)CO	2	29.0454635539	-233.061111072	180.953728581	121.825927831	62.6981261022	3.57031459273	-55.5575947274	-114.686482107	-173.825145479	-293.226918982	-359.940314797	-444.124853694	180.953728581	121.825927831	62.6981261022	3.57031459273	-55.5575947274	-114.686482107	-173.825145479	-293.226918982	-359.940314797	-444.124853694	-546.842973005	-654.355684589	-750.025647037	-839.70520187
R00288 + C00282 = R00239	-21.1912040892	459.468746623	0.32433447667	-7.03223633996	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00288 = R00239	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C=O = CC(O)C(O)C(O)C=O	2	45.5740588015	-225.385080592	188.509684097	129.381883455	70.254082812	11.126282156	-48.0015186298	-107.129320713	-166.257135773	-284.514322837	-343.656522259	-402.926609092	188.509684097	129.381883455	70.254082812	11.126282156	-48.0015186298	-107.129320713	-166.257135773	-284.514322837	-343.656522259	-402.926609092	-463.32751538	-528.692126168	-597.518950275	-663.386861242
R00288 + C00282 = R00255	-24.3775544312	528.555354055	0.219061313708	-4.74969835706	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00288 = R00255	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C=O = CC(=O)C(O)C(O)CO	2	114.66068732	-193.300619796	220.594104355	161.466303713	102.338503071	43.2107024182	-15.9170983312	-75.0449000497	-134.172711461	-252.429497237	-311.568052357	-370.802065677	220.594104355	161.466303713	102.338503071	43.2107024182	-15.9170983312	-75.0449000497	-134.172711461	-252.429497237	-311.568052357	-370.802065677	-430.876098234	-494.745739499	-565.780505208	-648.776790001
R00184 + C00282 = R00183	-18.4308217381	399.617998467	0.527576664966	-11.4389436286	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00184 = R00183	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C(=O)O = CCC(O)C(O)C(=O)O	2	-23.1417725328	-257.297339792	165.460572654	106.297905615	46.8364786688	-14.6021934368	-78.2269694108	-138.838561986	-198.150554556	-316.42821108	-375.567986375	-434.812835317	165.460572654	106.297905615	46.8364786688	-14.6021934368	-78.2269694108	-138.838561986	-198.150554556	-316.42821108	-375.567986375	-434.812835317	-495.034691417	-560.825798253	-630.994000816	-693.741144689
R00148 + C00282 = R00183	-27.8067939035	602.908295754	0.373143658538	-8.09051946192	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00148 = R00183	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C(=O)O = CCC(O)C(O)C(=O)O	2	165.664998158	-169.613752357	267.612603836	208.305075448	147.552097534	80.0886128561	10.7444407434	-51.0152261539	-110.454254579	-228.744618289	-287.871621618	-346.988320555	267.612603836	208.305075448	147.552097534	80.0886128561	10.7444407434	-51.0152261539	-110.454254579	-228.744618289	-287.871621618	-346.988320555	-406.006469376	-464.182662328	-519.462290926	-575.768279841
R00188 + C00282 = R00249	-21.6069060705	468.482017767	1.00596546559	-21.8113935232	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00188 = R00249	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(O)CO = OCC(O)C(O)C(O)CO	2	54.5839802734	-221.200790833	192.700412622	133.572611975	74.4448112736	15.3170100379	-43.8107965443	-102.938656592	-162.067051278	-280.387828051	-340.093244563	-403.889064308	192.700412622	133.572611975	74.4448112736	15.3170100379	-43.8107965443	-102.938656592	-162.067051278	-280.387828051	-340.093244563	-403.889064308	-480.653631665	-563.83188879	-632.013065602	-673.5363205
R00136 + C00282 = R00193	-32.2990144436	700.308846117	0.54336479127	-11.7812625726	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00136 = R00193	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(C)=O = CC(=O)C(O)C(C)=O	2	286.470170698	-113.510727713	300.276545769	241.148745224	182.020945552	122.893154608	63.7654509372	4.63861997012	-54.4794876431	-171.708027212	-223.863118613	-258.99744169	300.276545769	241.148745224	182.020945552	122.893154608	63.7654509372	4.63861997012	-54.4794876431	-171.708027212	-223.863118613	-258.99744169	-274.73293483	-277.84936889	-278.202801931	-278.238643942
R00151 + C00282 = R00297	-33.0389811779	716.352841849	0.562213467941	-12.1899405226	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00151 = R00297	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)C=O = O=CCC(=O)C(O)C=O	2	402.648043771	-59.5566631728	252.308629523	222.688289226	192.573230844	158.505551995	111.27966085	54.3220708157	-4.13827477295	-102.601368058	-134.646635418	-162.806917704	252.308629523	222.688289226	192.573230844	158.505551995	111.27966085	54.3220708157	-4.13827477295	-102.601368058	-134.646635418	-162.806917704	-176.039764047	-156.575495179	-127.975476248	-98.5054761156
R00229 + C00282 = R00240	-29.4000255555	637.452824096	0.956528687217	-20.7395028227	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00229 = R00240	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)C=O = O=CC(=O)CC(=O)CO	2	134.002196627	-184.318246356	319.076508015	259.456517583	196.231180802	120.230686883	34.3468009189	-50.2819550135	-122.634379349	-243.732099635	-302.888859862	-362.019560065	319.076508015	259.456517583	196.231180802	120.230686883	34.3468009189	-50.2819550135	-122.634379349	-243.732099635	-302.888859862	-362.019560065	-421.147650699	-480.27548034	-539.403283881	-598.531084813
R00336 + C00282 = R00263	-26.1900568524	567.854122176	0.489872278395	-10.6214352336	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00336 = R00263	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)CO = CC(O)C(O)C(=O)CO	2	153.959532762	-175.049877316	238.844698191	179.716897549	120.589096908	61.4612962688	2.33349565328	-56.7943047275	-115.92210276	-234.177417119	-293.302611562	-352.404567555	238.844698191	179.716897549	120.589096908	61.4612962688	2.33349565328	-56.7943047275	-115.92210276	-234.177417119	-293.302611562	-352.404567555	-411.293951413	-469.121559988	-526.797049426	-585.698958054
R00216 + C00282 = R00347	-22.9555844547	497.724129926	0.529341223455	-11.477202874	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00216 = R00347	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)CO = O=C(CO)C(=O)CCO	2	224.480046409	-142.29950718	130.944328364	101.37842012	71.7944578221	42.0316432076	10.6316949312	-29.8062542997	-83.8164383885	-201.36055659	-260.47705151	-319.557709096	130.944328364	101.37842012	71.7944578221	42.0316432076	10.6316949312	-29.8062542997	-83.8164383885	-201.36055659	-260.47705151	-319.557709096	-378.230888186	-433.613116358	-478.655518961	-524.374491642
R00297 + C00282 = R00332	-24.1002524945	522.542879598	0.775903550956	-16.8231795869	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00297 = R00332	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C=O = O=CCC(=O)C(O)CO	2	108.161210454	-196.31903617	218.398301976	159.270500343	100.142689783	41.0147899679	-18.1140020778	-77.2516834994	-136.475075809	-257.146877205	-317.084550319	-377.9741171	218.398301976	159.270500343	100.142689783	41.0147899679	-18.1140020778	-77.2516834994	-136.475075809	-257.146877205	-317.084550319	-377.9741171	-453.244825433	-559.332392006	-664.908815122	-758.114229999
R00290 + C00282 = R00308	-22.9250991244	497.063145469	0.685372301575	-14.8602765114	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00290 = R00308	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(C)O = CC(O)C(=O)C(C)O	2	83.1685431056	-207.925858979	205.968741421	146.84094078	87.7131401382	28.5853394969	-30.542461141	-89.6702617458	-148.798062019	-267.053622802	-326.181055284	-385.305177022	205.968741421	146.84094078	87.7131401382	28.5853394969	-30.542461141	-89.6702617458	-148.798062019	-267.053622802	-326.181055284	-385.305177022	-444.396456089	-503.183922008	-560.334759544	-616.88985493
R00263 + C00282 = R00283	-22.3864822155	485.38482672	0.899321088011	-19.499124796	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00263 = R00283	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)CO = CC(O)C(O)C(O)CO	2	71.4901699315	-213.349402063	200.545302967	141.417502325	82.2897016827	23.161901032	-35.9658997001	-95.0937012465	-154.221510937	-272.478107502	-331.614951123	-390.832685875	200.545302967	141.417502325	82.2897016827	23.161901032	-35.9658997001	-95.0937012465	-154.221510937	-272.478107502	-331.614951123	-390.832685875	-450.813336192	-515.626872041	-588.372087964	-668.166497214
R00297 + C00282 = R00157	-21.5738369005	467.765010368	0.718079946815	-15.5694453108	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00297 = R00157	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C=O = O=CCC(O)C(O)C=O	2	51.5345289179	-222.616983873	195.44667856	136.318873486	77.1910285209	18.06278465	-41.0694474439	-100.241478747	-159.803408074	-297.82481873	-384.027893757	-474.053139263	195.44667856	136.318873486	77.1910285209	18.06278465	-41.0694474439	-100.241478747	-159.803408074	-297.82481873	-384.027893757	-474.053139263	-578.392730285	-710.561621462	-834.450165583	-936.923246905
R00162 + C00282 = R00201	-22.2702816614	482.865360497	1.05425627263	-22.8584372161	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00162 = R00201	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CC(=O)O = O=CCC(O)CC(=O)O	2	58.2578817763	-219.494597445	208.557489829	149.40815633	90.0706811292	29.2876348072	-34.532085551	-95.9526945046	-155.930971628	-296.110288931	-382.621640279	-471.073465762	208.557489829	149.40815633	90.0706811292	29.2876348072	-34.532085551	-95.9526945046	-155.930971628	-296.110288931	-382.621640279	-471.073465762	-559.740930771	-648.430205619	-737.121663945	-825.813340643
R00297 + C00282 = R00223	-23.2699319279	504.539827557	0.780926155202	-16.932079943	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00297 = R00223	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C=O = O=CC(O)C(=O)CCO	2	88.5935930568	-205.406416271	212.116166947	152.98836237	93.8605223776	34.7323282325	-24.3994066134	-83.5664664846	-143.078785908	-276.550896212	-345.69257805	-406.11565657	212.116166947	152.98836237	93.8605223776	34.7323282325	-24.3994066134	-83.5664664846	-143.078785908	-276.550896212	-345.69257805	-406.11565657	-468.73902281	-551.231543717	-639.422339853	-728.067359008
R00240 + C00282 = R00224	-24.8449281751	538.688974938	0.810160488799	-17.5659402263	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00240 = R00224	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)CO = O=CC(O)CC(=O)CO	2	284.120956355	-114.601724294	139.966194925	110.401834582	80.8333349438	51.2235318375	21.2094099389	-12.1559983027	-58.0327273942	-173.442302628	-232.532071193	-291.566858255	139.966194925	110.401834582	80.8333349438	51.2235318375	21.2094099389	-12.1559983027	-58.0327273942	-173.442302628	-232.532071193	-291.566858255	-349.826418901	-402.496067018	-441.081343802	-472.025228709
R00216 + C00282 = R00235	-26.1939663447	567.938887984	0.502302609798	-10.8909503008	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00216 = R00235	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)CO = O=CCC(O)C(=O)CO	2	294.694828028	-109.691121788	163.55266846	133.986760216	104.402797919	74.6399833083	43.2400350727	2.80208624939	-51.2080937628	-168.751763527	-227.864180873	-286.903977659	163.55266846	133.986760216	104.402797919	74.6399833083	43.2400350727	2.80208624939	-51.2080937628	-168.751763527	-227.864180873	-286.903977659	-345.161045449	-396.243029469	-420.840129963	-437.679666712
R00348 + C00282 = R00347	-31.8428117991	690.417437568	0.482524246347	-10.4621148355	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00348 = R00347	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CCO = O=C(CO)C(=O)CCO	2	276.522724244	-118.130412631	295.764401084	236.636600443	177.508799799	118.380999139	59.2531983087	0.125395784078	-59.0024236879	-177.260096055	-236.406701345	-295.72026332	295.764401084	236.636600443	177.508799799	118.380999139	59.2531983087	0.125395784078	-59.0024236879	-177.260096055	-236.406701345	-295.72026332	-356.505264778	-423.533017134	-490.926632391	-551.89552604
R00290 + C00282 = R00232	-24.5149120519	531.533548855	0.809141236602	-17.5438407491	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00290 = R00232	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(C)O = CC(=O)C(O)C(C)O	2	117.638986042	-191.917470689	221.977053677	162.849253036	103.721452395	44.5936517606	-14.5341488089	-73.6619487294	-132.78974216	-251.044550233	-310.165142542	-369.221122731	221.977053677	162.849253036	103.721452395	44.5936517606	-14.5341488089	-73.6619487294	-132.78974216	-251.044550233	-310.165142542	-369.221122731	-427.655863057	-481.603984679	-526.153558028	-576.032359451
R00282 + C00282 = R00231	-25.2997358119	548.550136861	1.01829991529	-22.0788296785	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00282 = R00231	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C=O = O=CC(=O)CC(O)CO	2	134.655489222	-184.014851313	229.879836128	170.752035486	111.624234844	52.4964341944	-6.63136652184	-65.75916791	-124.886976017	-243.143398239	-302.278636201	-361.478389244	229.879836128	170.752035486	111.624234844	52.4964341944	-6.63136652184	-65.75916791	-124.886976017	-243.143398239	-302.278636201	-361.478389244	-421.168282484	-483.244785248	-555.537094114	-640.33824734
R00257 + C00282 = R00157	-28.3182135135	613.996921309	0.64096818313	-13.897504195	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00257 = R00157	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C=O = O=CCC(O)C(O)C=O	2	200.102245593	-153.62078036	260.273961057	201.146160415	142.018359773	82.8905591187	23.7627583538	-35.3650435202	-94.4928564852	-212.749813257	-271.889928839	-331.140123208	260.273961057	201.146160415	142.018359773	82.8905591187	23.7627583538	-35.3650435202	-94.4928564852	-212.749813257	-271.889928839	-331.140123208	-391.421892216	-458.088459003	-534.627130634	-604.559390432
R00199 + C00282 = R00192	-25.4518824633	551.848988163	0.830386662564	-18.004485137	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00199 = R00192	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCC(=O)O = O=CC(O)CCC(=O)O	2	131.160745135	-185.637842361	235.051796271	175.910519242	116.650900372	56.4444746818	-6.11435511908	-67.0843899508	-126.481823629	-244.768381211	-303.895487272	-363.013537202	235.051796271	175.910519242	116.650900372	56.4444746818	-6.11435511908	-67.0843899508	-126.481823629	-244.768381211	-303.895487272	-363.013537202	-422.043957299	-480.236512918	-532.532332748	-570.67543076
R00257 + C00282 = R00210	-21.8893185572	474.605299423	0.689905629705	-14.9585683587	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00257 = R00210	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C=O = O=CC(=O)C(O)CCO	2	60.7106153564	-218.355525586	195.539231885	136.411431243	77.2836306002	18.1558299448	-40.9719708345	-100.099772853	-159.227587263	-277.484702962	-336.626262858	-395.890853527	195.539231885	136.411431243	77.2836306002	18.1558299448	-40.9719708345	-100.099772853	-159.227587263	-277.484702962	-336.626262858	-395.890853527	-456.31212672	-524.076459865	-606.007014071	-693.781192963
R00239 + C00282 = R00283	-24.4798637165	530.773629092	0.73016594805	-15.8314945935	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00239 = R00283	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C=O = CC(O)C(O)C(O)CO	2	116.878988571	-192.27042045	221.624253306	162.496452665	103.368652023	44.2408513747	-14.8869493293	-74.0147505943	-133.14255747	-251.398844451	-310.532876028	-369.722721467	221.624253306	162.496452665	103.368652023	44.2408513747	-14.8869493293	-74.0147505943	-133.14255747	-251.398844451	-310.532876028	-369.722721467	-429.445795861	-492.842468905	-563.916298429	-643.304753352
R00193 + C00282 = R00232	-18.2211910739	395.072775924	0.510092470909	-11.0598504589	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00193 = R00232	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(C)=O = CC(=O)C(O)C(C)O	2	-18.8777120842	-255.317071204	158.684776718	99.5569759794	40.4291743689	-18.698635962	-77.826533496	-136.955303024	-196.092788812	-315.374584803	-381.467215494	-464.509966596	158.684776718	99.5569759794	40.4291743689	-18.698635962	-77.826533496	-136.955303024	-196.092788812	-315.374584803	-381.467215494	-464.509966596	-566.270139865	-675.579368931	-773.750171477	-863.975653021
R00162 + C00282 = R00300	-23.4684031095	508.843089641	1.12352930178	-24.3604184977	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00162 = R00300	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CC(=O)O = O=C(O)CC(=O)CCO	2	86.5984121098	-206.332996511	219.355642593	160.210493378	100.91405854	40.4744188918	-22.1666064053	-82.9044440845	-142.780150532	-282.94755713	-369.458320956	-457.905344877	219.355642593	160.210493378	100.91405854	40.4744188918	-22.1666064053	-82.9044440845	-142.780150532	-282.94755713	-369.458320956	-457.905344877	-546.524999593	-634.745725564	-719.50483096	-791.614752632
R00282 + C00282 = R00224	-29.1265399275	631.523095034	0.556257400986	-12.060800781	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00282 = R00224	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C=O = O=CC(O)CC(=O)CO	2	217.628146077	-145.481592227	268.413674474	209.285873832	150.158073184	91.0302724829	31.9024712453	-27.2253353564	-86.3531955986	-204.615350912	-263.80255024	-323.506833562	268.413674474	209.285873832	150.158073184	91.0302724829	31.9024712453	-27.2253353564	-86.3531955986	-204.615350912	-263.80255024	-323.506833562	-387.122231438	-460.90589189	-540.238630545	-626.203768064
R00255 + C00282 = R00283	-21.3415533944	462.728627775	0.772245266163	-16.7438604727	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00255 = R00283	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)CO = CC(O)C(O)C(O)CO	2	48.8339661674	-223.871149861	190.023564433	130.895763792	71.767963149	12.6401624975	-46.4876382429	-105.615439873	-164.743250397	-282.999938665	-342.137614545	-401.363533496	190.023564433	130.895763792	71.767963149	12.6401624975	-46.4876382429	-105.615439873	-164.743250397	-282.999938665	-342.137614545	-401.363533496	-461.413481622	-526.305124189	-595.171012112	-657.431093207
R00199 + C00282 = R00272	-29.5621564022	640.96815322	0.564024238862	-12.2292017482	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00199 = R00272	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCC(=O)O = O=C(O)CCC(=O)CO	2	220.279908984	-144.250089332	276.439553767	217.298276738	158.038657867	97.8322321777	35.273402374	-25.6966324971	-85.094066577	-203.380668408	-262.508176699	-321.630246261	276.439553767	217.298276738	158.038657867	97.8322321777	35.273402374	-25.6966324971	-85.094066577	-203.380668408	-262.508176699	-321.630246261	-380.700596842	-439.267580628	-493.826492721	-535.173653622
R00282 + C00282 = R00128	-24.1886231784	524.458937186	0.892023236461	-19.3408924141	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00282 = R00128	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C=O = O=CC(O)CC(O)C=O	2	110.56394366	-195.20318494	218.692167442	159.5643668	100.436566151	41.3087654424	-17.8190358723	-76.9468432451	-136.074711199	-254.33771472	-313.532621507	-373.313632532	218.692167442	159.5643668	100.436566151	41.3087654424	-17.8190358723	-76.9468432451	-136.074711199	-254.33771472	-313.532621507	-373.313632532	-437.663336377	-516.58859669	-605.3610148	-678.906103281
R00348 + C00282 = R00210	-26.8307690153	581.746075328	0.720012761001	-15.6113526846	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00348 = R00210	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CCO = O=CC(=O)C(O)CCO	2	167.851365511	-168.598383405	245.296423568	186.168622926	127.040822283	67.9130216228	8.78522079891	-50.3425816651	-109.47040053	-227.728006149	-286.87400491	-346.181528884	245.296423568	186.168622926	127.040822283	67.9130216228	8.78522079891	-50.3425816651	-109.47040053	-227.728006149	-286.87400491	-346.181528884	-406.908760634	-473.538057582	-540.18240908	-600.91705366
R00240 + C00282 = R00231	-20.8356338981	451.759255961	0.725987177489	-15.7408902819	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00240 = R00231	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)CO = O=CC(=O)CC(O)CO	2	197.191538696	-154.972539208	99.5948007509	70.0304404082	40.4619407752	10.852137721	-19.1619836562	-52.5273866843	-98.404063641	-213.807905782	-272.845712982	-331.375969765	99.5948007509	70.0304404082	40.4619407752	10.852137721	-19.1619836562	-52.5273866843	-98.404063641	-213.807905782	-272.845712982	-331.375969765	-385.710025775	-426.672516205	-458.217363199	-487.997263813
R00240 + C00282 = R00139	-28.7352877667	623.039946122	0.738653971238	-16.0155323372	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00240 = R00139	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)CO = O=C(CO)CC(=O)CO	2	368.91953999	-75.2204881484	178.500314778	148.935955223	119.367463466	89.7577391718	59.7444053677	26.3868754118	-19.4113356238	-128.232033279	-167.599482166	-198.730102871	178.500314778	148.935955223	119.367463466	89.7577391718	59.7444053677	26.3868754118	-19.4113356238	-128.232033279	-167.599482166	-198.730102871	-228.461767784	-258.042566182	-287.608157538	-317.172226975
R00348 + C00282 = R00223	-34.3799234779	745.427219844	0.955114372438	-20.7088375784	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00348 = R00223	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CCO = O=CC(O)C(=O)CCO	2	331.816765328	-92.4513553161	320.902356388	261.774556243	202.646760573	143.51900964	84.3917060787	25.2688751913	-33.8093323262	-147.517478665	-189.600639922	-219.291600611	320.902356388	261.774556243	202.646760573	143.51900964	84.3917060787	25.2688751913	-33.8093323262	-147.517478665	-189.600639922	-219.291600611	-238.163103393	-254.018263714	-279.572984653	-308.637647972
R00257 + C00282 = R00235	-30.7631587968	667.00834719	0.551182550272	-11.9507676141	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00257 = R00235	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C=O = O=CCC(O)C(=O)CO	2	253.113683177	-129.001784943	284.892933975	225.765133333	166.63733269	107.509532038	48.3817312937	-10.7460703777	-69.8738813178	-188.130615328	-247.26870418	-306.498472048	284.892933975	225.765133333	166.63733269	107.509532038	48.3817312937	-10.7460703777	-69.8738813178	-188.130615328	-247.26870418	-306.498472048	-366.56140365	-430.423948052	-492.658463906	-551.787455935
R00182 + C00282 = R00119	-23.6295508189	512.337102335	0.548295723775	-11.8881752983	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00182 = R00119	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C(=O)O = O=C(O)C(=O)CCCO	2	91.6434807694	-203.990020583	216.690575582	157.444980325	97.3339816902	34.8356308249	-26.2710826958	-85.6995852781	-144.85903805	-263.118139581	-322.24597206	-381.373775886	216.690575582	157.444980325	97.3339816902	34.8356308249	-26.2710826958	-85.6995852781	-144.85903805	-263.118139581	-322.24597206	-381.373775886	-440.501576846	-499.629377519	-558.757178164	-617.884978806
R00216 + C00282 = R00332	-26.9577333096	584.498921505	0.650515687412	-14.1045136602	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00216 = R00332	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)CO = O=CCC(=O)C(O)CO	2	313.103662151	-101.141891215	168.755597245	139.189692442	109.605764551	79.8432939936	48.4467857858	8.04318664175	-45.6284583784	-145.822741644	-178.671783808	-208.596328368	168.755597245	139.189692442	109.605764551	79.8432939936	48.4467857858	8.04318664175	-45.6284583784	-145.822741644	-178.671783808	-208.596328368	-238.003350875	-265.808032677	-286.397167943	-304.772306017
R00299 + C00282 = R00283	-22.098105184	479.132221503	0.796492168108	-17.2695830134	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00299 = R00283	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)CO = CC(O)C(O)C(O)CO	2	65.237563145	-216.253169718	197.641538329	138.513737688	79.385937045	20.2581363941	-38.8696643407	-97.9974659144	-157.125275876	-275.38190231	-334.519017218	-393.739440185	197.641538329	138.513737688	79.385937045	20.2581363941	-38.8696643407	-97.9974659144	-157.125275876	-275.38190231	-334.519017218	-393.739440185	-453.744725651	-518.690226169	-591.6417304	-671.608808465
R00182 + C00282 = R00187	-27.7581883063	601.854426767	0.992125106164	-21.5113061581	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00182 = R00187	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C(=O)O = O=CCCC(O)C(=O)O	2	166.382430576	-169.280570195	266.167027592	206.8047811	145.629697111	77.5633164716	10.0714003446	-50.8085127071	-110.132869892	-228.410363278	-287.538363189	-346.666183758	266.167027592	206.8047811	145.629697111	77.5633164716	10.0714003446	-50.8085127071	-110.132869892	-228.410363278	-287.538363189	-346.666183758	-405.793986392	-464.921787233	-524.049587894	-583.177388538
R00234 + C00282 = R00198	-28.5690824136	619.436273345	0.576358245007	-12.4966282862	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00234 = R00198	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C=O = CC(=O)CC(=O)CO	2	365.60418011	-76.7601715338	176.672319659	147.107970575	117.539583489	87.9309018409	57.9276036274	24.6423706065	-21.0035940391	-129.765139882	-169.131914549	-200.262467663	176.672319659	147.107970575	117.539583489	87.9309018409	57.9276036274	24.6423706065	-21.0035940391	-129.765139882	-169.131914549	-200.262467663	-229.994125815	-259.574923536	-289.140514825	-318.704584255
R00332 + C00282 = R00178	-23.540366112	510.403395059	0.75555164823	-16.3819086144	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00332 = R00178	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)CO = O=C(CCO)C(O)CO	2	94.6599722179	-202.589134424	214.651805974	155.524001892	96.396166844	37.2680221458	-21.8632185544	-81.0253691823	-140.491707887	-276.09703346	-361.491281461	-449.765188103	214.651805974	155.524001892	96.396166844	37.2680221458	-21.8632185544	-81.0253691823	-140.491707887	-276.09703346	-361.491281461	-449.765188103	-538.063557038	-624.117079148	-706.505434851	-792.612351113
R00232 + C00282 = R00334	-19.8688329633	430.797029753	0.689967265846	-14.9599047564	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00232 = R00334	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(C)O = CC(O)C(O)C(C)O	2	16.9023878068	-238.700466272	175.194210224	116.066409583	56.9386089404	-2.18919170766	-61.3169924141	-120.444793704	-179.572600826	-297.828914933	-356.963193193	-416.155513625	175.194210224	116.066409583	56.9386089404	-2.18919170766	-61.3169924141	-120.444793704	-179.572600826	-297.828914933	-356.963193193	-416.155513625	-475.904010104	-539.546597098	-609.676801438	-673.937662971
R00235 + C00282 = R00195	-22.2072224692	481.498107937	0.450025946591	-9.75748507529	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00235 = R00195	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)CO = O=C(CO)C(O)CCO	2	67.6034636875	-215.154423914	198.740257011	139.612456369	80.4846557266	21.3568550781	-37.7709456323	-96.8987469618	-156.026554482	-274.282912455	-333.417592092	-392.614182302	198.740257011	139.612456369	80.4846557266	21.3568550781	-37.7709456323	-96.8987469618	-156.026554482	-274.282912455	-333.417592092	-392.614182302	-452.429104789	-517.940428651	-602.974306807	-693.407497475
R00165 + C00282 = R00346	-23.4861583982	509.228060698	0.350463936519	-7.5987765948	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00165 = R00346	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC=O = CC(O)C(=O)CC=O	2	244.795672341	-132.864745089	128.997300231	99.4320802709	69.854991088	40.1599498126	9.35414558339	-28.5613823083	-80.0381682948	-172.861379307	-204.160990221	-233.912261627	128.997300231	99.4320802709	69.854991088	40.1599498126	9.35414558339	-28.5613823083	-80.0381682948	-172.861379307	-204.160990221	-233.912261627	-263.495051959	-293.060842827	-322.624932218	-352.188851446
R00347 + C00282 = R00178	-27.0721685575	586.980112273	0.485225387881	-10.5206811213	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00347 = R00178	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CCO = O=C(CCO)C(O)CO	2	173.085513595	-166.167597266	247.726996049	188.599195407	129.471394765	70.3435941248	11.2157934932	-47.9120070478	-107.039806684	-225.295297321	-284.422092565	-343.539886182	247.726996049	188.599195407	129.471394765	70.3435941248	11.2157934932	-47.9120070478	-107.039806684	-225.295297321	-284.422092565	-343.539886182	-402.572098534	-461.048074274	-518.98316264	-577.746244294
R00139 + C00282 = R00174	-20.8192821647	451.404716857	0.896604131781	-19.4402156155	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00139 = R00174	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)CO = O=C(CO)CC(O)CO	2	37.0624921286	-229.337929835	185.403805918	126.276004488	67.1481959651	8.02031650998	-51.1082722397	-110.243951302	-169.450271346	-294.294898388	-373.146364822	-460.191697063	185.403805918	126.276004488	67.1481959651	8.02031650998	-51.1082722397	-110.243951302	-169.450271346	-294.294898388	-373.146364822	-460.191697063	-547.972104195	-630.917328884	-700.014362354	-760.745477591
R00128 + C00282 = R00154	-25.1097747851	544.43139238	0.980613819311	-21.261717861	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00128 = R00154	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C=O = O=CC(O)CC(O)CO	2	130.536784708	-185.927615278	227.966995329	168.839194687	109.711394045	50.5835934031	-8.54420724407	-67.6720079407	-126.799809133	-245.055470956	-304.183821972	-363.317127093	227.966995329	168.839194687	109.711394045	50.5835934031	-8.54420724407	-67.6720079407	-126.799809133	-245.055470956	-304.183821972	-363.317127093	-422.500044398	-482.184433802	-546.585137788	-626.585537215
R00135 + C00282 = R00247	-31.4565323482	682.042107201	0.92992678284	-20.1627190019	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00135 = R00247	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C=O = CCC(=O)C(=O)CO	2	268.147505651	-122.019940581	291.874658256	232.746857614	173.619056973	114.491256331	55.3634556949	-3.76434489581	-62.8921450285	-181.147690331	-240.274982071	-299.397694804	291.874658256	232.746857614	173.619056973	114.491256331	55.3634556949	-3.76434489581	-62.8921450285	-181.147690331	-240.274982071	-299.397694804	-358.474726942	-417.105587072	-472.101293077	-514.252419375
R00157 + C00282 = R00337	-21.3347119298	462.580290798	0.597555375047	-12.9562255195	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00157 = R00337	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C=O = O=CC(O)C(O)CCO	2	48.6856802626	-223.940015188	189.954600923	130.826800281	71.6989996394	12.5711989968	-46.5566016553	-105.684402402	-164.812204089	-283.067920402	-342.19676649	-401.334994406	189.954600923	130.826800281	71.6989996394	12.5711989968	-46.5566016553	-105.684402402	-164.812204089	-283.067920402	-342.19676649	-401.334994406	-460.564480652	-520.536678159	-584.612912857	-661.452162674
R00223 + C00282 = R00178	-24.4330553903	529.758728625	0.932383868792	-20.215993662	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00223 = R00178	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CCO = O=C(CCO)C(O)CO	2	115.57987114	-192.873742442	221.561952884	162.434151745	103.306346131	44.1784957622	-14.9498021378	-74.0825743161	-133.259985906	-256.065002572	-332.25524185	-420.995636752	221.561952884	162.434151745	103.306346131	44.1784957622	-14.9498021378	-74.0825743161	-133.259985906	-256.065002572	-332.25524185	-420.995636752	-521.94134778	-631.589915556	-731.363898239	-822.031210223
R00272 + C00282 = R00322	-19.4075602256	420.795691191	0.75134035995	-16.2905992515	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00272 = R00322	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)CO = O=C(O)CCC(O)CO	2	0.111665239029	-246.498231071	174.189843177	115.054098952	55.8478944807	-3.97305513208	-66.141771815	-127.75241312	-187.322660168	-305.630903863	-364.75976243	-423.893370715	174.189843177	115.054098952	55.8478944807	-3.97305513208	-66.141771815	-127.75241312	-187.322660168	-305.630903863	-364.75976243	-423.893370715	-483.078629073	-542.767247336	-606.463936602	-683.372376993
R00308 + C00282 = R00334	-21.1435455783	458.435412407	0.959401069884	-20.8017819673	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00308 = R00334	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(C)O = CC(O)C(O)C(C)O	2	44.5408100113	-225.86493076	188.029669703	128.901869061	69.7740684193	10.646267778	-48.4815328599	-107.609333465	-166.737133744	-284.992695142	-344.12013323	-403.244312113	188.029669703	128.901869061	69.7740684193	10.646267778	-48.4815328599	-107.609333465	-166.737133744	-284.992695142	-344.12013323	-403.244312113	-462.336269849	-521.139512546	-578.6684527	-636.253020271
R00135 + C00282 = R00161	-34.6200532758	750.633726128	0.463827440658	-10.0567297597	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00135 = R00161	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C=O = CCC(=O)C(O)C=O	2	337.287731142	-89.9105888619	322.949140211	263.821340539	204.693549595	145.565845925	86.4390149543	27.320907024	-31.7103645107	-142.235632343	-180.165673595	-208.524665569	322.949140211	263.821340539	204.693549595	145.565845925	86.4390149543	27.320907024	-31.7103645107	-142.235632343	-180.165673595	-208.524665569	-225.142121972	-229.038410571	-229.501330577	-229.548548373
R00224 + C00282 = R00174	-24.3714948429	528.423969758	0.694226191693	-15.0522469993	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00224 = R00174	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)CO = O=C(CO)CC(O)CO	2	114.52935748	-193.361610572	220.533008888	161.405208246	102.277407605	43.1496069616	-15.9781936935	-75.1059944698	-134.233796459	-252.489545922	-311.618692678	-370.759858562	220.533008888	161.405208246	102.277407605	43.1496069616	-15.9781936935	-75.1059944698	-134.233796459	-252.489545922	-311.618692678	-370.759858562	-430.012369961	-489.86874493	-549.946092972	-609.297392739
R00234 + C00282 = R00150	-19.8857507381	431.163841792	0.893722981364	-19.3777463681	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00234 = R00150	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C=O = CC(O)CC(=O)C=O	2	176.884083801	-164.403506595	89.8762014446	60.3118515725	30.7434566042	1.13469613517	-28.8693902634	-62.1625024749	-107.886994226	-223.238413099	-282.336553463	-341.461384305	89.8762014446	60.3118515725	30.7434566042	1.13469613517	-28.8693902634	-62.1625024749	-107.886994226	-223.238413099	-282.336553463	-341.461384305	-400.588887929	-459.716658868	-518.84445654	-577.972256884
R00223 + C00282 = R00337	-19.5503140663	423.890887102	0.772646789309	-16.7525663177	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00223 = R00337	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CCO = O=CC(O)C(O)CCO	2	9.71202961666	-242.039734237	172.395961089	113.26815995	54.1403543357	-4.98749603281	-64.1157939328	-123.248566111	-182.425977701	-305.230994367	-381.421233645	-470.161628547	172.395961089	113.26815995	54.1403543357	-4.98749603281	-64.1157939328	-123.248566111	-182.425977701	-305.230994367	-381.421233645	-470.161628547	-571.107339575	-680.755907351	-780.529890034	-871.197202018
R00201 + C00282 = R00206	-21.0108426655	455.558141216	0.507680509999	-11.0075542018	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00201 = R00206	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CC(=O)O = O=C(O)CC(O)CCO	2	34.8734320157	-230.35454933	190.333812137	131.197500682	71.9857755435	12.1220943706	-50.1121721615	-111.639151082	-171.182146081	-289.486843428	-348.615093749	-407.742939362	190.333812137	131.197500682	71.9857755435	12.1220943706	-50.1121721615	-111.639151082	-171.182146081	-289.486843428	-348.615093749	-407.742939362	-466.870744501	-525.998545593	-585.126346279	-644.254146925
R00157 + C00282 = R00304	-23.3132273557	505.478561188	0.891779916858	-19.3356167465	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00157 = R00304	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C=O = O=CCC(O)C(O)CO	2	91.5839243847	-204.017679111	209.876987499	150.749186857	91.6213862147	32.4935855675	-26.63421513	-85.7620163307	-144.889822563	-263.146038799	-322.279428189	-381.462945363	209.876987499	150.749186857	91.6213862147	32.4935855675	-26.63421513	-85.7620163307	-144.889822563	-263.146038799	-322.279428189	-381.462945363	-441.13144716	-504.466346757	-577.701684518	-659.110316628
R00332 + C00282 = R00304	-20.1874277341	437.704817501	0.80846171437	-17.529107314	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00332 = R00304	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)CO = O=CCC(O)C(O)CO	2	21.961368392	-236.351029518	180.889961379	121.762157297	62.6343222483	3.50617754555	-55.6250632001	-114.787214283	-174.253557532	-309.859383029	-395.258174331	-483.577370231	180.889961379	121.762157297	62.6343222483	3.50617754555	-55.6250632001	-114.787214283	-174.253557532	-309.859383029	-395.258174331	-483.577370231	-572.314754716	-661.730978918	-753.278437683	-843.954736237
R00165 + C00282 = R00351	-26.9459938657	584.244386295	0.791712089755	-17.1659411157	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00165 = R00351	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC=O = CC(=O)C(O)CC=O	2	316.284132943	-99.664851553	168.295230202	138.730003217	109.152843785	79.4571000402	48.6442732339	10.6587300251	-41.4979783616	-158.692033777	-217.805238732	-276.886637468	168.295230202	138.730003217	109.152843785	79.4571000402	48.6442732339	10.6587300251	-41.4979783616	-158.692033777	-217.805238732	-276.886637468	-335.557166361	-389.986155476	-418.982014353	-423.351396239
R00210 + C00282 = R00195	-30.7651414811	667.05133585	0.508987934702	-11.0359018496	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00210 = R00195	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CCO = O=C(CO)C(O)CCO	2	253.156711655	-128.981802125	284.912840246	225.785039605	166.657238963	107.529438318	48.401637642	-10.7261633406	-69.8539673914	-188.109943675	-247.241152268	-306.402919677	284.912840246	225.785039605	166.657238963	107.529438318	48.401637642	-10.7261633406	-69.8539673914	-188.109943675	-247.241152268	-306.402919677	-365.859500573	-427.469035692	-492.806875496	-554.594879301
R00235 + C00282 = R00304	-20.7999926104	450.986479778	0.496660580246	-10.7686195339	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00235 = R00304	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)CO = O=CCC(O)C(O)CO	2	37.0918312712	-229.32430447	184.570384639	125.442583997	66.314783355	7.1869827058	-51.940818012	-111.068619415	-170.196427672	-288.45286667	-347.58828279	-406.792226465	184.570384639	125.442583997	66.314783355	7.1869827058	-51.940818012	-111.068619415	-170.196427672	-288.45286667	-347.58828279	-406.792226465	-466.679565667	-532.81848765	-620.357981188	-712.569881067
R00231 + C00282 = R00154	-24.3011431866	526.898601628	0.690482850316	-14.971083685	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00231 = R00154	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)CO = O=CC(O)CC(O)CO	2	113.00364807	-194.070163947	219.825111601	160.697310959	101.569510311	42.4417096091	-16.6860916365	-75.8138983178	-134.941759356	-253.20400248	-312.392022321	-372.106585422	219.825111601	160.697310959	101.569510311	42.4417096091	-16.6860916365	-75.8138983178	-134.941759356	-253.20400248	-312.392022321	-372.106585422	-435.949313333	-512.482460286	-593.363273517	-662.107608198
R00224 + C00282 = R00154	-20.2373201934	438.786588298	0.782766438402	-16.9719810559	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00224 = R00154	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)CO = O=CC(O)CC(O)CO	2	24.891936057	-234.990047148	178.90464914	119.776848498	60.6490478555	1.52124720559	-57.6065535186	-116.734354986	-175.86216389	-294.118673921	-353.254732396	-412.464765219	178.90464914	119.776848498	60.6490478555	1.52124720559	-57.6065535186	-116.734354986	-175.86216389	-294.118673921	-353.254732396	-412.464765219	-472.381988494	-537.207977759	-611.0483612	-678.628711589
R00119 + C00282 = R00339	-24.3167032071	527.23597477	0.576191594054	-12.4930149521	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00119 = R00339	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCCO = O=C(O)C(O)CCCO	2	91.766948761	-203.932680921	231.524232787	172.257452194	111.850259827	45.5796139745	-23.4391258043	-85.3126584027	-144.771118345	-263.063864887	-322.192003933	-381.319838416	231.524232787	172.257452194	111.850259827	45.5796139745	-23.4391258043	-85.3126584027	-144.771118345	-263.063864887	-322.192003933	-381.319838416	-440.447642441	-499.575443421	-558.703244097	-617.831044742
R00234 + C00282 = R00306	-26.2175340004	568.449883074	0.491889672968	-10.6651764838	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00234 = R00306	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)C=O = CC(=O)CC(O)C=O	2	314.170129854	-100.646613881	153.633084988	124.068735116	94.5003401476	64.8915796794	34.8874932891	1.59438116007	-44.130109766	-159.481437849	-218.578752884	-277.695333346	153.633084988	124.068735116	94.5003401476	64.8915796794	34.8874932891	1.59438116007	-44.130109766	-159.481437849	-218.578752884	-277.695333346	-336.740623453	-395.073977146	-448.16735774	-487.289673749
R00135 + C00282 = R00171	-25.9213656389	562.028345851	0.695306277955	-15.0756654839	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00135 = R00171	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)C=O = CCC(O)C(=O)C=O	2	148.133748415	-177.755424735	236.139166192	177.01136555	117.883564909	58.7557642684	-0.372036361003	-59.4998368805	-118.627636301	-236.883103297	-296.00968321	-355.125282941	236.139166192	177.01136555	117.883564909	58.7557642684	-0.372036361003	-59.4998368805	-118.627636301	-236.883103297	-296.00968321	-355.125282941	-414.131707942	-472.104971344	-523.265141941	-560.219677241
R00192 + C00282 = R00322	-23.5397316953	510.389639603	0.611708921189	-13.2631034144	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00192 = R00322	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCC(=O)O = O=C(O)CCC(O)CO	2	89.7056124431	-204.889984319	215.798094396	156.662350171	97.4561456996	37.6351960867	-24.5335205989	-86.1441619431	-145.714409394	-264.022697337	-323.151958135	-382.28958605	215.798094396	156.662350171	97.4561456996	37.6351960867	-24.5335205989	-86.1441619431	-145.714409394	-264.022697337	-323.151958135	-382.28958605	-441.514774894	-501.577821323	-567.537602853	-647.650106132
R00210 + C00282 = R00337	-27.4527791195	595.232529507	0.649450791113	-14.0814245257	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00210 = R00337	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CCO = O=CC(O)C(O)CCO	2	181.337927322	-162.335101016	251.559499041	192.431698399	133.303897758	74.1760971167	15.048296479	-44.0795041227	-103.207304365	-221.462861751	-280.590263525	-339.714095142	251.559499041	192.431698399	133.303897758	74.1760971167	15.048296479	-44.0795041227	-103.207304365	-221.462861751	-280.590263525	-339.714095142	-398.804077202	-457.678508351	-516.362860474	-575.360191198
R00187 + C00282 = R00339	-20.3318020904	440.835149515	0.898140062197	-19.4735177357	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00187 = R00339	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C(=O)O = O=C(O)C(O)CCCO	2	20.144498131	-237.194800648	183.495111439	124.34498208	65.0018750674	4.29925898878	-58.3342781837	-118.756400313	-178.049955842	-296.32431053	-355.452282144	-414.580099883	183.495111439	124.34498208	65.0018750674	4.29925898878	-58.3342781837	-118.756400313	-178.049955842	-296.32431053	-355.452282144	-414.580099883	-473.707902234	-532.835703047	-591.963503706	-651.091304349
R00300 + C00282 = R00206	-19.7997264002	429.298657797	0.886722092653	-19.2259527491	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00300 = R00206	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CCO = O=C(O)CC(O)CCO	2	6.25114740717	-243.646999521	179.404810116	120.264314377	61.0115488757	0.804461028929	-62.6085005642	-124.818250759	-184.463816434	-302.780424487	-361.909262329	-421.041909504	179.404810116	120.264314377	61.0115488757	0.804461028929	-62.6085005642	-124.818250759	-184.463816434	-302.780424487	-361.909262329	-421.041909504	-480.217524936	-539.813874905	-602.874028521	-678.583584194
R00165 + C00282 = R00302	-23.5759042063	511.173933796	0.311284209277	-6.74927978976	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00165 = R00302	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CC=O = CC(=O)C(=O)CCO	2	243.213657381	-133.599447274	134.360678819	104.795451833	75.2182924009	45.5225486525	14.7097218063	-23.2758218015	-75.4325341787	-192.627028541	-251.744224288	-310.865566838	134.360678819	104.795451833	75.2182924009	45.5225486525	14.7097218063	-23.2758218015	-75.4325341787	-192.627028541	-251.744224288	-310.865566838	-369.938876793	-428.535075565	-483.291720575	-524.993233722
R00347 + C00282 = R00195	-25.568867565	554.385464989	0.503297344853	-10.912518196	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00347 = R00195	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CCO = O=C(CO)C(O)CCO	2	140.490844301	-181.304859158	232.589776471	173.461975829	114.334175187	55.2063745428	-3.92142612687	-63.0492270487	-122.177030493	-240.432940028	-299.563542091	-358.7192715	232.589776471	173.461975829	114.334175187	55.2063745428	-3.92142612687	-63.0492270487	-122.177030493	-240.432940028	-299.563542091	-358.7192715	-418.118082688	-479.329162398	-543.917738445	-605.471493181
R00231 + C00282 = R00174	-28.2981833179	613.562625606	1.05212675715	-22.8122649547	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00231 = R00174	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)CO = O=C(CO)CC(O)CO	2	199.667712011	-153.822581722	260.072616998	200.944816356	141.817015709	82.6892150141	23.5614138377	-35.5663921522	-94.6942462758	-212.955728831	-272.136836953	-331.782533116	260.072616998	200.944816356	141.817015709	82.6892150141	23.5614138377	-35.5663921522	-94.6942462758	-212.955728831	-272.136836953	-331.782533116	-394.960549151	-466.524081808	-533.64185964	-594.157143699
R00306 + C00282 = R00284	-24.2178030902	525.091617493	0.577297128884	-12.5169852133	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00306 = R00284	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C=O = CC(=O)CC(O)CO	2	111.197008231	-194.909183976	218.985429686	159.857629044	100.729828403	41.6020277603	-17.5257728896	-76.6535736138	-135.781375081	-254.037067154	-313.165693125	-372.301744146	218.985429686	159.857629044	100.729828403	41.6020277603	-17.5257728896	-76.6535736138	-135.781375081	-254.037067154	-313.165693125	-372.301744146	-431.511758305	-491.433976193	-556.596193911	-635.729478889
R00121 + C00282 = R00197	-20.6870570868	448.537806108	0.575509133753	-12.4782178135	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00121 = R00197	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CC(=O)O = CCC(O)CC(=O)O	2	24.6167177654	-235.117861035	188.814515288	129.679454075	70.4796490095	10.6870757369	-52.1181817775	-115.71735926	-175.873343437	-294.257492229	-353.386477537	-412.514396662	188.814515288	129.679454075	70.4796490095	10.6870757369	-52.1181817775	-115.71735926	-175.873343437	-294.257492229	-353.386477537	-412.514396662	-471.642209152	-530.770010978	-589.897811739	-649.025612392
R00298 + C00282 = R00212	-16.6820580882	361.701217572	0.7621955229	-16.5259614373	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00298 = R00212	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCC(=O)O = CC(O)CCC(=O)O	2	-60.1525831135	-274.485498001	147.378802012	88.2460825843	29.0694359327	-30.514953985	-92.3525631154	-155.200308615	-215.251256112	-333.624106544	-392.752989639	-451.880898543	147.378802012	88.2460825843	29.0694359327	-30.514953985	-92.3525631154	-155.200308615	-215.251256112	-333.624106544	-392.752989639	-451.880898543	-511.008710011	-570.136511735	-629.264312485	-688.392113138
R00195 + C00282 = R00327	-20.9894470537	455.094240491	0.461605996942	-10.0085643059	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00195 = R00327	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CCO = OCCC(O)C(O)CO	2	41.1996295978	-227.416605437	186.478011362	127.35021072	68.2224100782	9.09460943548	-50.0331912172	-109.16099197	-168.288793719	-286.544516842	-345.673424964	-404.812285091	186.478011362	127.35021072	68.2224100782	9.09460943548	-50.0331912172	-109.16099197	-168.288793719	-286.544516842	-345.673424964	-404.812285091	-464.049170415	-524.135870154	-587.382550776	-649.817232174
R00178 + C00282 = R00327	-19.5296801692	423.443501913	0.58774204707	-12.7434524516	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00178 = R00327	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)C(O)CO = OCCC(O)C(O)CO	2	9.54886900923	-242.115507512	171.779151601	112.651350959	53.523550317	-5.6042503295	-64.7320510203	-123.859852154	-182.987657711	-301.243799732	-360.376514673	-419.553310593	171.779151601	112.651350959	53.523550317	-5.6042503295	-64.7320510203	-123.859852154	-182.987657711	-301.243799732	-360.376514673	-419.553310593	-479.156794753	-541.978598461	-611.878766764	-677.104121244
R00337 + C00282 = R00327	-24.0699614915	521.886108556	0.617973628425	-13.3989351101	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00337 = R00327	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CCO = OCCC(O)C(O)CO	2	107.991475652	-196.397862561	217.496796552	158.36899591	99.241195268	40.1133946215	-19.0144060693	-78.1422072025	-137.27001276	-255.526154781	-314.658869722	-373.835665642	217.496796552	158.36899591	99.241195268	40.1133946215	-19.0144060693	-78.1422072025	-137.27001276	-255.526154781	-314.658869722	-373.835665642	-433.439149802	-496.26095351	-566.161121813	-631.386476293
R00351 + C00282 = R00333	-18.3782826853	398.478844097	1.1452824525	-24.8320713992	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00351 = R00333	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC=O = CC(O)C(O)CC=O	2	-15.4157842183	-253.709320309	160.185329983	101.057529341	41.9297286992	-17.1980719466	-76.3258726294	-135.453673683	-194.581478447	-312.837533159	-371.969456237	-431.138516595	160.185329983	101.057529341	41.9297286992	-17.1980719466	-76.3258726294	-135.453673683	-194.581478447	-312.837533159	-371.969456237	-431.138516595	-490.682203499	-554.103098144	-639.885602757	-738.16351123
R00150 + C00282 = R00281	-24.7783560776	537.245555392	0.838047090601	-18.1705789208	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00150 = R00281	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C=O = CC(O)CC(O)C=O	2	123.350954604	-189.264780359	224.629817014	165.502016372	106.37421573	47.2464150895	-11.8813855457	-71.0091861233	-130.136986124	-248.392516932	-307.519676909	-366.641072654	224.629817014	165.502016372	106.37421573	47.2464150895	-11.8813855457	-71.0091861233	-130.136986124	-248.392516932	-307.519676909	-366.641072654	-425.704999451	-484.210952746	-538.3679031	-579.039062615
R00247 + C00282 = R00343	-25.4239226055	551.242761128	0.513331241209	-11.1300736385	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00247 = R00343	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)CO = CCC(=O)C(O)CO	2	137.348183109	-182.764339697	231.130213903	172.002413262	112.87461262	53.7468119833	-5.38098861253	-64.5087887961	-123.636584858	-241.891682328	-301.014903963	-360.097024009	231.130213903	172.002413262	112.87461262	53.7468119833	-5.38098861253	-64.5087887961	-123.636584858	-241.891682328	-301.014903963	-360.097024009	-418.778652644	-474.27129916	-520.554520094	-569.434059058
R00285 + C00282 = R00274	-24.8565678872	538.941347759	0.54036372565	-11.7161933177	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00285 = R00274	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)C(=O)O = CCCC(O)C(=O)O	2	102.592810564	-198.905051898	237.442005469	178.238084648	118.382666863	54.1842800174	-16.0905742093	-79.9259644809	-139.709014183	-258.039704692	-317.168190835	-376.296060029	237.442005469	178.238084648	118.382666863	54.1842800174	-16.0905742093	-79.9259644809	-139.709014183	-258.039704692	-317.168190835	-376.296060029	-435.423867526	-494.551668853	-553.679469563	-612.807270212
R00171 + C00282 = R00220	-29.1613297521	632.277409751	0.55989953911	-12.139769802	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00171 = R00220	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C=O = CCC(O)C(=O)CO	2	218.382806121	-145.131121216	268.76348162	209.635680979	150.507880337	91.3800796955	32.2522790554	-26.8755215713	-86.003322064	-204.258906962	-263.386558662	-322.512871537	268.76348162	209.635680979	150.507880337	91.3800796955	32.2522790554	-26.8755215713	-86.003322064	-204.258906962	-263.386558662	-322.512871537	-381.625957779	-440.621295695	-499.11731205	-557.66884003
R00198 + C00282 = R00338	-19.5417620079	423.705460943	0.404894840734	-8.77895018153	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00198 = R00338	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)CO = CC(O)CC(=O)CO	2	9.36319359472	-242.201736869	172.540080818	113.412279389	54.2844708649	-4.84340859756	-63.971997421	-123.10767722	-182.314004639	-307.159442809	-386.018280569	-473.137073628	172.540080818	113.412279389	54.2844708649	-4.84340859756	-63.971997421	-123.10767722	-182.314004639	-307.159442809	-386.018280569	-473.137073628	-561.627912776	-649.979146653	-735.816028352	-810.433815872
R00198 + C00282 = R00284	-21.8725260938	474.241204391	0.312958511176	-6.78558208725	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00198 = R00284	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)CO = CC(=O)CC(O)CO	2	59.8989351436	-218.732477285	196.009344053	136.881542624	77.7537340998	18.625854637	-40.5027341897	-99.638414022	-158.844741769	-283.690216083	-362.549382421	-449.671460791	196.009344053	136.881542624	77.7537340998	18.625854637	-40.5027341897	-99.638414022	-158.844741769	-283.690216083	-362.549382421	-449.671460791	-538.195106904	-626.869880764	-715.559887788	-804.251419345
R00304 + C00282 = R00327	-22.2581580804	482.602496408	0.338430329545	-7.33786332669	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00304 = R00327	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)CO = OCCC(O)C(O)CO	2	68.7078897721	-214.641518361	199.253090253	140.125289611	80.9974889698	21.8696883278	-37.2581123176	-96.3859129963	-155.513714009	-273.769356106	-332.897527747	-392.029034408	199.253090253	140.125289611	80.9974889698	21.8696883278	-37.2581123176	-96.3859129963	-155.513714009	-273.769356106	-332.897527747	-392.029034408	-451.193503017	-510.652604634	-571.393669875	-632.049642062
R00174 + C00282 = R00140	-21.4861457805	465.863687121	1.0096132964	-21.8904859731	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00174 = R00140	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)CO = OCC(O)CC(O)CO	2	51.9690396902	-222.415193105	191.479493935	132.351693294	73.2238926512	14.0960920021	-45.0317087138	-104.159510098	-163.287318169	-281.543736661	-340.678963907	-399.880778003	191.479493935	132.351693294	73.2238926512	14.0960920021	-45.0317087138	-104.159510098	-163.287318169	-281.543736661	-340.678963907	-399.880778003	-459.724522815	-524.312069178	-600.607219939	-674.840945572
R00346 + C00282 = R00333	-21.5260620131	466.729152871	0.504962866559	-10.9486301209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00346 = R00333	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC=O = CC(O)C(O)CC=O	2	49.3066595602	-223.651626735	196.341059991	137.213252325	78.0853814338	18.956878319	-40.1779449409	-99.3757613118	-159.183488476	-301.81038759	-388.75590471	-477.255092399	196.341059991	137.213252325	78.0853814338	18.956878319	-40.1779449409	-99.3757613118	-159.183488476	-301.81038759	-388.75590471	-477.255092399	-565.886517863	-654.170610755	-739.384884854	-812.468255985
R00302 + C00282 = R00127	-24.5662555807	532.646781813	1.10408855977	-23.9389033574	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00302 = R00127	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CCO = CC(O)C(=O)CCO	2	118.752177044	-191.400494628	222.494110396	163.366309755	104.238509113	45.1107084716	-14.0170921705	-73.144892817	-132.272693507	-250.528300068	-309.656148688	-368.784428907	222.494110396	163.366309755	104.238509113	45.1107084716	-14.0170921705	-73.144892817	-132.272693507	-250.528300068	-309.656148688	-368.784428907	-427.917003994	-487.090508775	-546.53470707	-606.262865368
R00154 + C00282 = R00140	-25.621775774	555.532623422	0.881430255574	-19.111214873	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00154 = R00140	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)CO = OCC(O)CC(O)CO	2	141.638015955	-180.772102172	233.122508041	173.994707399	114.866906757	55.7391061152	-3.38869453161	-62.5164952247	-121.644296381	-239.899954305	-299.028269832	-358.161216989	233.122508041	173.994707399	114.866906757	55.7391061152	-3.38869453161	-62.5164952247	-121.644296381	-239.899954305	-299.028269832	-358.161216989	-417.340249926	-476.958181992	-539.490297354	-605.494972365
R00351 + C00282 = R00143	-19.3522708994	419.596905255	0.361937134078	-7.84753903794	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00351 = R00143	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC=O = CC(=O)C(O)CCO	2	5.70228041763	-243.90189836	169.992745246	110.864944604	51.737143962	-7.3906566831	-66.5184573599	-125.646258354	-184.774062515	-303.030051034	-362.161372397	-421.324419284	169.992745246	110.864944604	51.737143962	-7.3906566831	-66.5184573599	-125.646258354	-184.774062515	-303.030051034	-362.161372397	-421.324419284	-480.808337187	-543.665875215	-625.910506234	-718.605358971
R00302 + C00282 = R00143	-23.1801726065	502.593661462	0.589306156152	-12.777365543	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00302 = R00143	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CCO = CC(=O)C(O)CCO	2	88.6990596877	-205.357436605	208.537162663	149.409362021	90.2815613798	31.1537607386	-27.9740398983	-87.1018404929	-146.229640664	-264.485190236	-323.612520807	-382.73562388	208.537162663	149.409362021	90.2815613798	31.1537607386	-27.9740398983	-87.1018404929	-146.229640664	-264.485190236	-323.612520807	-382.73562388	-441.81676072	-500.507089091	-556.990933979	-612.353655454
R00161 + C00282 = R00343	-22.0691703825	478.504855691	0.552895343673	-11.9879044863	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00161 = R00343	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C=O = CCC(=O)C(O)CO	2	64.0616711078	-216.799264712	198.130158652	139.00235704	79.874546702	20.7466490943	-38.3821211678	-97.5196140118	-156.743938671	-282.729313612	-363.049785735	-452.89562654	198.130158652	139.00235704	79.874546702	20.7466490943	-38.3821211678	-97.5196140118	-156.743938671	-282.729313612	-363.049785735	-452.89562654	-554.036830909	-664.264048958	-765.08005589	-856.063503355
R00161 + C00282 = R00149	-17.7593381702	385.058858174	0.820278415489	-17.7853176186	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00161 = R00149	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C=O = CCC(O)C(O)C=O	2	-29.3843220515	-260.196436761	154.732978225	95.6051766138	36.4773662756	-22.6505313313	-81.7793015858	-140.916794355	-200.14111826	-326.126410268	-406.446128808	-496.284468911	154.732978225	95.6051766138	36.4773662756	-22.6505313313	-81.7793015858	-140.916794355	-200.14111826	-326.126410268	-406.446128808	-496.284468911	-597.354019954	-707.092412006	-807.013696182	-897.723685921
R00171 + C00282 = R00149	-26.4213760952	572.869597565	0.548283741777	-11.8879155034	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00171 = R00149	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C=O = CCC(O)C(O)C=O	2	158.975019789	-172.720639367	241.173913765	182.046113124	122.918312483	63.7905118457	4.66271125032	-54.4650889291	-113.592884948	-231.847977793	-290.971157672	-350.052890019	241.173913765	182.046113124	122.918312483	63.7905118457	4.66271125032	-54.4650889291	-113.592884948	-231.847977793	-290.971157672	-350.052890019	-408.733472464	-464.394889712	-513.618923297	-567.421595532
R00306 + C00282 = R00281	-18.1812296073	394.206329407	0.737080591097	-15.9814182302	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00306 = R00281	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C=O = CC(O)CC(O)C=O	2	-19.6882761517	-255.693504555	158.201101988	99.0733013467	39.9455007051	-19.1822999367	-78.3101005802	-137.43790124	-196.565702067	-314.821323664	-373.94930897	-433.078955095	158.201101988	99.0733013467	39.9455007051	-19.1822999367	-78.3101005802	-137.43790124	-196.565702067	-314.821323664	-373.94930897	-433.078955095	-492.22509541	-551.52546595	-611.716833382	-672.393477232
R00247 + C00282 = R00220	-23.5663138766	510.965995787	0.624329433565	-13.536741995	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00247 = R00220	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)CO = CCC(O)C(=O)CO	2	97.071396271	-201.469247086	212.42534784	153.297547199	94.1697465573	35.0419459165	-24.0858547165	-83.2136552721	-142.341455053	-260.596961644	-319.723901516	-378.843101389	212.42534784	153.297547199	94.1697465573	35.0419459165	-24.0858547165	-83.2136552721	-142.341455053	-260.596961644	-319.723901516	-378.843101389	-437.885580495	-496.223321683	-550.883802629	-604.238739612
R00150 + C00282 = R00338	-28.2304202509	612.093383401	0.340463085951	-7.38193765274	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00150 = R00338	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C=O = CC(O)CC(=O)CO	2	198.198780809	-154.504766778	259.389834062	200.262033421	141.134232779	82.0064321379	22.8786314996	-36.2491691092	-95.3769694222	-213.632534561	-272.760006626	-331.884521956	259.389834062	200.262033421	141.134232779	82.0064321379	22.8786314996	-36.2491691092	-95.3769694222	-213.632534561	-272.760006626	-331.884521956	-390.979515632	-449.783776291	-506.058451607	-551.112508213
R00346 + C00282 = R00127	-24.5336480059	531.939782747	0.807883676789	-17.5165742743	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00346 = R00127	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC=O = CC(O)C(=O)CCO	2	114.51728992	-193.367214858	226.625470939	167.497663272	108.369792381	49.2412892664	-9.89353399264	-69.0913503552	-128.899077435	-271.525967346	-358.471400801	-446.969752163	226.625470939	167.497663272	108.369792381	49.2412892664	-9.89353399264	-69.0913503552	-128.899077435	-271.525967346	-358.471400801	-446.969752163	-535.592846873	-623.796759558	-708.433513471	-780.299265689
R00143 + C00282 = R00203	-21.3543769595	463.006668954	0.764006096588	-16.5652183865	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00143 = R00203	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CCO = CC(O)C(O)CCO	2	49.1120599383	-223.742000575	190.152612614	131.024811972	71.8970113308	12.7692106884	-46.3585899611	-105.486390681	-164.614192105	-282.869879496	-341.99846289	-401.134086869	190.152612614	131.024811972	71.8970113308	12.7692106884	-46.3585899611	-105.486390681	-164.614192105	-282.869879496	-341.99846289	-401.134086869	-460.339705213	-520.206492448	-584.25043286	-652.763145699
R00307 + C00282 = R00328	-22.6499420508	491.097176043	0.87122965248	-18.8900448866	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00307 = R00328	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C=O = O=CC(=O)CCCO	2	77.2025702072	-210.696511241	203.198095835	144.070295193	84.9424945517	25.8146939099	-33.3131067341	-92.4409073989	-151.568708273	-269.824335144	-328.952368402	-388.082494973	203.198095835	144.070295193	84.9424945517	25.8146939099	-33.3131067341	-92.4409073989	-151.568708273	-269.824335144	-328.952368402	-388.082494973	-447.233531757	-506.591409881	-567.818181132	-638.752436137
R00313 + C00282 = R00292	-20.4158230439	442.656896028	0.458166652758	-9.93399227345	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00313 = R00292	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(C)=O = CC(=O)CC(C)O	2	28.3715222817	-233.37409555	181.261494495	122.133693167	63.0058856602	3.87801636816	-55.2504707573	-114.385134219	-173.581362061	-297.748020711	-375.764337399	-462.672931078	181.261494495	122.133693167	63.0058856602	3.87801636816	-55.2504707573	-114.385134219	-173.581362061	-297.748020711	-375.764337399	-462.672931078	-551.171906774	-639.844175141	-728.533931225	-817.225437684
R00296 + C00282 = R00215	-22.2617066385	482.679436422	0.611343128225	-13.2551722733	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00296 = R00215	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(C)=O = CCC(O)C(C)=O	2	68.7848367009	-214.605783505	199.288811816	140.161011174	81.0332105325	21.9054098917	-37.2223907416	-96.3501913007	-155.477991117	-273.733501611	-332.860476923	-391.980027185	199.288811816	140.161011174	81.0332105325	21.9054098917	-37.2223907416	-96.3501913007	-155.477991117	-273.733501611	-332.860476923	-391.980027185	-451.025614309	-509.358997705	-562.452381269	-601.574697575
R00295 + C00282 = R00287	-23.7773532026	515.541761007	0.921088487877	-19.9710866486	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00295 = R00287	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CC=O = O=CCC(=O)CCO	2	99.6042872593	-200.292949395	216.896685756	157.768880633	98.6410351818	39.512786467	-19.6194926031	-78.7918484233	-138.343468886	-264.477983233	-325.634763278	-389.036498534	216.896685756	157.768880633	98.6410351818	39.512786467	-19.6194926031	-78.7918484233	-138.343468886	-264.477983233	-325.634763278	-389.036498534	-465.071546802	-551.397744368	-639.826995208	-728.492153232
R00333 + C00282 = R00203	-22.8294737208	494.989790687	0.872353906572	-18.91442102	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00333 = R00203	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC=O = CC(O)C(O)CCO	2	81.0951851493	-208.888745337	205.005861166	145.878060524	86.7502598827	27.6224592409	-31.5053414026	-90.6331420623	-149.760942885	-268.016564083	-327.144545761	-386.274156269	205.005861166	145.878060524	86.7502598827	27.6224592409	-31.5053414026	-90.6331420623	-149.760942885	-268.016564083	-327.144545761	-386.274156269	-445.420005611	-504.72343623	-565.229503048	-628.15916015
R00296 + C00282 = R00276	-23.0074354446	498.848365681	0.797219206403	-17.2853466944	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00296 = R00276	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(C)=O = CCC(=O)C(C)O	2	84.9537636361	-207.096786272	206.797813516	147.670012874	88.5422122329	29.4144115917	-29.7133890457	-88.841189645	-147.968989863	-266.224544584	-325.351921938	-384.475490469	206.797813516	147.670012874	88.5422122329	29.4144115917	-29.7133890457	-88.841189645	-147.968989863	-266.224544584	-325.351921938	-384.475490469	-443.561046552	-502.273874634	-557.856173558	-601.222595882
R00220 + C00282 = R00262	-21.4823267827	465.780883419	0.466576542621	-10.1163359259	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00220 = R00262	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)CO = CCC(O)C(O)CO	2	51.8862768797	-222.453628909	191.44097952	132.313178878	73.1853782362	14.0575775942	-45.0702230509	-104.198023728	-163.325824724	-281.581464985	-340.709619929	-399.840959981	191.44097952	132.313178878	73.1853782362	14.0575775942	-45.0702230509	-104.198023728	-163.325824724	-281.581464985	-340.709619929	-399.840959981	-459.003796818	-518.449533348	-579.161637942	-639.847610027
R00307 + C00282 = R00319	-29.5595527488	640.911700677	0.816577030728	-17.7050640091	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00307 = R00319	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C=O = O=CCCC(=O)CO	2	227.017097072	-141.121277698	272.773325089	213.645524447	154.517723805	95.3899231639	36.2621225238	-22.8656781025	-81.9934785907	-200.249062996	-259.37671021	-318.502976982	272.773325089	213.645524447	154.517723805	95.3899231639	36.2621225238	-22.8656781025	-81.9934785907	-200.249062996	-259.37671021	-318.502976982	-377.615479459	-436.594244758	-494.542046959	-550.328033123
R00343 + C00282 = R00262	-19.8129015265	429.584321543	0.367306819761	-7.9639648314	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00343 = R00262	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)CO = CCC(O)C(O)CO	2	15.689693507	-239.263652572	174.630997183	115.503196541	56.3753958991	-2.75240474655	-61.8802054289	-121.008006478	-180.135811193	-298.391860574	-357.523733757	-416.692153635	174.630997183	115.503196541	56.3753958991	-2.75240474655	-61.8802054289	-121.008006478	-180.135811193	-298.391860574	-357.523733757	-416.692153635	-476.215840943	-538.506672145	-607.596036752	-672.757406855
R00149 + C00282 = R00262	-24.1701875011	524.059213908	0.505862328104	-10.9681322911	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00149 = R00262	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C=O = CCC(O)C(O)CO	2	110.164581514	-195.388652366	218.506005766	159.378205125	100.250404483	41.1226038361	-18.0051968538	-77.1329979782	-136.260803448	-254.516935762	-313.649562527	-372.825483107	218.506005766	159.378205125	100.250404483	41.1226038361	-18.0051968538	-77.1329979782	-136.260803448	-254.516935762	-313.649562527	-372.825483107	-432.420823742	-495.20048094	-565.184568303	-630.619396133
R00284 + C00282 = R00266	-16.7018810477	362.13101997	0.569780505956	-12.3540094192	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00284 = R00266	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)CO = CC(O)CC(O)CO	2	-51.7635845214	-270.589570494	143.305033997	84.1772333557	25.0494327141	-34.0783679275	-93.2061685691	-152.333969211	-211.461769852	-329.717371136	-388.845171777	-447.972972419	143.305033997	84.1772333557	25.0494327141	-34.0783679275	-93.2061685691	-152.333969211	-211.461769852	-329.717371136	-388.845171777	-447.972972419	-507.10077306	-566.228573702	-625.356374344	-684.484174985
R00338 + C00282 = R00266	-18.9852820171	411.639833958	0.517355553894	-11.2173289873	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00338 = R00266	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)CO = CC(O)CC(O)CO	2	-2.25477243245	-247.597226323	166.297381819	107.169581178	48.041780536	-11.086020106	-70.2138207509	-129.341621425	-188.469422396	-306.725059823	-365.853189042	-424.984274995	166.297381819	107.169581178	48.041780536	-11.086020106	-70.2138207509	-129.341621425	-188.469422396	-306.725059823	-365.853189042	-424.984274995	-484.144882602	-543.596223226	-605.577149193	-678.778693871
R00127 + C00282 = R00203	-19.9102719188	431.695511256	1.02843509756	-22.2985812071	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00127 = R00203	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CCO = CC(O)C(O)CCO	2	17.8009052347	-238.283186578	175.611420855	116.483620213	57.3558195713	-1.77198107057	-60.8997817148	-120.027582383	-179.155383289	-297.411013691	-356.539079034	-415.669525868	175.611420855	116.483620213	57.3558195713	-1.77198107057	-60.8997817148	-120.027582383	-179.155383289	-297.411013691	-356.539079034	-415.669525868	-474.823705965	-534.207316791	-595.290903795	-659.43817981
R00295 + C00282 = R00191	-20.8574048591	452.231295025	0.702108760314	-15.2231572466	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00295 = R00191	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CC=O = O=CCC(O)CC=O	2	34.2799087966	-230.63018693	190.186954627	131.059145732	71.9312625543	12.802636583	-46.3334144422	-105.543428993	-165.465683651	-309.809961037	-397.487346976	-490.104882686	190.186954627	131.059145732	71.9312625543	12.802636583	-46.3334144422	-105.543428993	-165.465683651	-309.809961037	-397.487346976	-490.104882686	-595.668496538	-711.555055597	-829.547852822	-947.776875772
R00307 + C00282 = R00166	-24.192619013	524.545575071	0.743645816139	-16.1237657678	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00307 = R00166	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)C=O = O=CCCC(O)C=O	2	110.65097246	-195.162767971	218.731832905	159.604032263	100.476231622	41.3484309804	-17.779369658	-76.9071702671	-136.034970583	-254.290536073	-313.418011333	-372.542559252	218.731832905	159.604032263	100.476231622	41.3484309804	-17.779369658	-76.9071702671	-136.034970583	-254.290536073	-313.418011333	-372.542559252	-431.637942439	-490.452163188	-547.225722059	-600.584783569
R00281 + C00282 = R00266	-22.9337657937	497.251056627	1.04470440209	-22.6513330812	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00281 = R00266	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C=O = CC(O)CC(O)CO	2	83.3564484327	-207.838594031	206.056017579	146.928216937	87.8004162958	28.6726156535	-30.4551849945	-89.5829857002	-148.710786983	-266.966458741	-326.094900048	-385.229105586	206.056017579	146.928216937	87.8004162958	28.6726156535	-30.4551849945	-89.5829857002	-148.710786983	-266.966458741	-326.094900048	-385.229105586	-444.420780072	-504.170428061	-568.26907899	-645.853520758
R00328 + C00282 = R00190	-27.7160749996	600.941323945	0.876259452193	-18.9991012554	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00328 = R00190	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCCO = O=C(CO)CCCO	2	187.046721186	-159.683885045	254.210716117	195.082915475	135.955114833	76.8273141921	17.6995135535	-41.4282870581	-100.5560874	-218.81165572	-277.939156695	-337.063961055	254.210716117	195.082915475	135.955114833	76.8273141921	17.6995135535	-41.4282870581	-100.5560874	-218.81165572	-277.939156695	-337.063961055	-396.16183728	-454.994168209	-511.490157172	-557.15587109
R00166 + C00282 = R00301	-21.6119742124	468.591905471	0.434925029944	-9.43006624549	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00166 = R00301	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C=O = O=CC(O)CCCO	2	54.6973008345	-221.14816373	192.74644104	133.618640399	74.4908397572	15.3630391155	-43.7647615264	-102.89256217	-162.020362837	-280.275966883	-339.403792638	-398.531844297	192.74644104	133.618640399	74.4908397572	15.3630391155	-43.7647615264	-102.89256217	-162.020362837	-280.275966883	-339.403792638	-398.531844297	-457.662143433	-516.813814085	-576.104540442	-635.530653863
R00166 + C00282 = R00228	-23.6737795663	513.296072245	0.429612506054	-9.31487983689	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00166 = R00228	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C=O = O=CCCC(O)CO	2	99.4014645285	-200.387142122	213.50746857	154.379667928	95.2518672862	36.124066644	-23.0037340032	-82.1315347006	-141.2593359	-259.514998565	-318.643357205	-377.776736497	213.50746857	154.379667928	95.2518672862	36.124066644	-23.0037340032	-82.1315347006	-141.2593359	-259.514998565	-318.643357205	-377.776736497	-436.960190736	-496.631648752	-560.212661775	-636.915655911
R00287 + C00282 = R00204	-22.6338032613	490.747254001	0.818175075675	-17.7397128995	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00287 = R00204	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CCO = O=C(CCO)CCO	2	74.838737029	-211.794296943	205.727813955	146.600009541	87.4721711727	28.3439932746	-30.7875793222	-89.953038694	-149.451473532	-285.916837853	-371.565244389	-459.908845485	205.727813955	146.600009541	87.4721711727	28.3439932746	-30.7875793222	-89.953038694	-149.451473532	-285.916837853	-371.565244389	-459.908845485	-548.565211711	-637.253373845	-725.944720871	-814.636386439
R00319 + C00282 = R00190	-20.8409371883	451.874242164	0.736007859573	-15.9581592116	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00319 = R00190	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)CO = O=C(CO)CCCO	2	37.9796371734	-228.911999306	184.982606145	125.854805504	66.7270048619	7.59920422017	-51.5285964223	-110.656397073	-169.784197801	-288.039808586	-347.167695604	-406.296359764	184.982606145	125.854805504	66.7270048619	7.59920422017	-51.5285964223	-110.656397073	-169.784197801	-288.039808586	-347.167695604	-406.296359764	-465.432770296	-524.64421405	-584.419172063	-645.233154821
R00191 + C00282 = R00185	-21.7480651851	471.542636747	0.450035751943	-9.75769767541	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00191 = R00185	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CC=O = O=CCC(O)CCO	2	57.6480322556	-219.777817128	194.116787363	134.988986722	75.8611860801	16.7333854385	-42.3944152031	-101.522215845	-160.650016486	-278.90561777	-338.033418411	-397.161219053	194.116787363	134.988986722	75.8611860801	16.7333854385	-42.3944152031	-101.522215845	-160.650016486	-278.90561777	-338.033418411	-397.161219053	-456.289019694	-515.416820336	-574.544620978	-633.672421619
R00276 + C00282 = R00340	-18.1165022404	392.802907402	0.498488261934	-10.8082474195	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00276 = R00340	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(C)O = CCC(O)C(C)O	2	-21.0916995359	-256.345267183	157.549342012	98.42154137	39.2937407284	-19.8340599137	-78.9618605595	-138.089661243	-197.217462308	-315.473110154	-374.601334084	-433.733366836	157.549342012	98.42154137	39.2937407284	-19.8340599137	-78.9618605595	-138.089661243	-197.217462308	-315.473110154	-374.601334084	-433.733366836	-492.903412036	-552.446185237	-615.119487597	-690.008666556
R00292 + C00282 = R00169	-17.7032979738	383.843791832	0.829487008166	-17.9849787855	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00292 = R00169	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(C)O = CC(O)CC(C)O	2	-30.0508126594	-260.505961082	153.388643409	94.2608427677	35.1330421261	-23.9947585155	-83.1225591571	-142.250359799	-201.37816044	-319.633761724	-378.761562365	-437.889363007	153.388643409	94.2608427677	35.1330421261	-23.9947585155	-83.1225591571	-142.250359799	-201.37816044	-319.633761724	-378.761562365	-437.889363007	-497.017163648	-556.14496429	-615.272764932	-674.400565573
R00319 + C00282 = R00228	-18.3176539662	397.164289178	0.706203490011	-15.3119393806	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00319 = R00228	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)CO = O=CCCC(O)CO	2	-16.7303175446	-254.319801582	159.574807199	100.447006557	41.3192059155	-17.8085947265	-76.936395372	-136.064196052	-195.19199708	-313.447640829	-372.575827514	-431.707487955	159.574807199	100.447006557	41.3192059155	-17.8085947265	-76.936395372	-136.064196052	-195.19199708	-313.447640829	-372.575827514	-431.707487955	-490.873822904	-550.38073637	-612.787506062	-687.063575544
R00287 + C00282 = R00185	-18.7914750207	407.437700972	0.811548962524	-17.5960451829	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00287 = R00185	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CCO = O=CCC(O)CCO	2	-8.47081600005	-250.484013685	167.038097213	107.910292799	48.7824544307	-10.3457234674	-69.4772960642	-128.642755436	-188.141190274	-324.606554595	-410.254961131	-498.598562227	167.038097213	107.910292799	48.7824544307	-10.3457234674	-69.4772960642	-128.642755436	-188.141190274	-324.606554595	-410.254961131	-498.598562227	-587.254928453	-675.943090587	-764.634437613	-853.326103181
R00328 + C00282 = R00301	-23.3237883951	505.707546171	0.884553476297	-19.1789327007	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00328 = R00301	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCCO = O=CC(O)CCCO	2	91.8129447596	-203.911319959	209.983278611	150.85547797	91.7276773281	32.599876687	-26.5279239493	-85.6557245376	-144.783524646	-263.039067311	-322.166335068	-381.288808075	209.983278611	150.85547797	91.7276773281	32.599876687	-26.5279239493	-85.6557245376	-144.783524646	-263.039067311	-322.166335068	-381.288808075	-440.363453614	-498.971466891	-553.808980868	-595.659900795
R00325 + C00282 = R00175	-21.9434469276	475.778913458	0.490182395618	-10.6281592109	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00325 = R00175	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCC(=O)O = O=C(O)CCCCO	2	54.22012825	-221.369767033	200.199245534	141.066767894	81.8925175477	22.3301125784	-39.3913237112	-102.113535899	-162.13841537	-280.508083407	-339.636937255	-398.764843233	200.199245534	141.066767894	81.8925175477	22.3301125784	-39.3913237112	-102.113535899	-162.13841537	-280.508083407	-339.636937255	-398.764843233	-457.892654409	-517.020456104	-576.148256851	-635.276057503
R00215 + C00282 = R00340	-18.8236837507	408.136052267	0.324125466309	-7.02770456662	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00215 = R00340	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(C)=O = CCC(O)C(C)O	2	-5.75855699467	-249.22441585	164.670197812	105.54239717	46.4145965287	-12.7132041137	-71.8410047636	-130.968805488	-190.096606955	-308.352299028	-367.480924999	-426.61697602	164.670197812	105.54239717	46.4145965287	-12.7132041137	-71.8410047636	-130.968805488	-190.096606955	-308.352299028	-367.480924999	-426.61697602	-485.826990179	-545.749208067	-610.911425785	-690.044710763
R00261 + C00282 = R00172	-23.2642687016	504.417037201	0.665742938208	-14.4346716733	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00261 = R00172	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)C=O = CCCC(O)C=O	2	90.5224357195	-204.510644135	209.38395457	150.256153928	91.1283532869	32.0005526458	-27.1272479907	-86.2550485802	-145.382848701	-263.6383927	-322.765672586	-381.888266836	209.38395457	150.256153928	91.1283532869	32.0005526458	-27.1272479907	-86.2550485802	-145.382848701	-263.6383927	-322.765672586	-381.888266836	-440.964119344	-499.583681298	-554.500879727	-596.501679804
R00185 + C00282 = R00159	-22.2818280168	483.115709152	0.339643469783	-7.36416669401	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00185 = R00159	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CCO = OCCC(O)CCO	2	69.2211046606	-214.403176683	199.491427808	140.363627167	81.2358265251	22.1080258835	-37.0197747581	-96.1475753998	-155.275376041	-273.530977325	-332.658777966	-391.786578608	199.491427808	140.363627167	81.2358265251	22.1080258835	-37.0197747581	-96.1475753998	-155.275376041	-273.530977325	-332.658777966	-391.786578608	-450.914379249	-510.042179891	-569.169980533	-628.297781174
R00130 + C00282 = R00341	-17.3518778817	376.224283825	0.365134479706	-7.91686404571	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00130 = R00341	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCC=O = CC(O)CCC=O	2	-37.6703206664	-264.044530139	149.850074352	90.7222737107	31.5944730691	-27.5333275725	-86.6611282141	-145.788928856	-204.916729497	-323.172330781	-382.300131422	-441.427932064	149.850074352	90.7222737107	31.5944730691	-27.5333275725	-86.6611282141	-145.788928856	-204.916729497	-323.172330781	-382.300131422	-441.427932064	-500.555732705	-559.683533347	-618.811333989	-677.93913463
R00261 + C00282 = R00158	-28.3976668114	615.719631689	0.583874602217	-12.6595983192	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00261 = R00158	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)C=O = CCCC(=O)CO	2	201.82502893	-152.820704056	261.073897106	201.946096464	142.818295822	83.6904951811	24.5626945425	-34.5651060691	-93.6929064111	-211.948474731	-271.075975706	-330.200780066	261.073897106	201.946096464	142.818295822	83.6904951811	24.5626945425	-34.5651060691	-93.6929064111	-211.948474731	-271.075975706	-330.200780066	-389.298656291	-448.13098722	-504.626976183	-550.292690101
R00190 + C00282 = R00196	-19.6145814507	425.284335742	0.611645813241	-13.261735105	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00190 = R00196	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCCO = OCCCC(O)CO	2	11.3897295186	-241.260595091	172.63401273	113.506212088	54.3784114468	-4.74938919516	-63.8771898398	-123.004990511	-182.132791453	-300.3884257	-359.516526008	-418.647322931	172.63401273	113.506212088	54.3784114468	-4.74938919516	-63.8771898398	-123.004990511	-182.132791453	-300.3884257	-359.516526008	-418.647322931	-477.805047989	-537.228318343	-598.987930663	-671.577818029
R00130 + C00282 = R00132	-21.2999812015	461.827257411	0.664958334399	-14.4176598544	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00130 = R00132	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCC=O = CC(=O)CCCO	2	47.9326529196	-224.289727959	189.604876532	130.477075891	71.3492752491	12.2214746075	-46.9063260341	-106.034126676	-165.161927317	-283.417528601	-342.545329242	-401.673129884	189.604876532	130.477075891	71.3492752491	12.2214746075	-46.9063260341	-106.034126676	-165.161927317	-283.417528601	-342.545329242	-401.673129884	-460.800930525	-519.928731167	-579.056531809	-638.18433245
R00326 + C00282 = R00170	-19.7628429631	428.498949268	0.583107032898	-12.6429558427	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00326 = R00170	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CC=O = CCC(O)CC=O	2	11.0048016357	-241.439359113	178.665910279	119.538102448	60.4102299209	1.28171044359	-57.8532763424	-117.052718079	-176.875766635	-319.739872002	-406.722422494	-495.229996541	178.665910279	119.538102448	60.4102299209	1.28171044359	-57.8532763424	-117.052718079	-176.875766635	-319.739872002	-406.722422494	-495.229996541	-583.903138747	-672.592982357	-761.28449757	-849.976179957
R00301 + C00282 = R00196	-24.0416548687	521.272362946	0.587098609709	-12.7295014106	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00301 = R00196	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCCO = OCCCC(O)CO	2	107.377755375	-196.682879859	217.211730553	158.083929912	98.9561292701	39.828328628	-19.299472019	-78.4272727139	-137.555073888	-255.81073379	-314.939067317	-374.072195592	217.211730553	158.083929912	98.9561292701	39.828328628	-19.299472019	-78.4272727139	-137.555073888	-255.81073379	-314.939067317	-374.072195592	-433.253151337	-492.900739343	-556.31882665	-632.723508006
R00326 + C00282 = R00214	-23.9968583837	520.301083317	0.26555153654	-5.75770169284	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00326 = R00214	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CC=O = CCC(=O)CCO	2	102.806935685	-198.805610238	221.299659154	162.171851323	103.043978796	43.9154593186	-15.2195274674	-74.4189692038	-134.24201776	-277.106123127	-364.088673619	-452.596247666	221.299659154	162.171851323	103.043978796	43.9154593186	-15.2195274674	-74.4189692038	-134.24201776	-277.106123127	-364.088673619	-452.596247666	-541.269389872	-629.959233482	-718.650748695	-807.342431082
R00204 + C00282 = R00159	-18.3725972358	398.355571896	0.42189023269	-9.1474451197	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00204 = R00159	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)CCO = OCCC(O)CCO	2	-15.5390325954	-253.76655798	160.128046511	101.00024587	41.8724452281	-17.2553554135	-76.3831560551	-135.510956697	-194.638757338	-312.894358622	-372.022159263	-431.149959905	160.128046511	101.00024587	41.8724452281	-17.2553554135	-76.3831560551	-135.510956697	-194.638757338	-312.894358622	-372.022159263	-431.149959905	-490.277760546	-549.405561188	-608.53336183	-667.661162471
R00228 + C00282 = R00196	-21.9843638193	476.666075547	0.247598941855	-5.36845263725	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00228 = R00196	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)CO = OCCCC(O)CO	2	62.7714710556	-217.398445391	196.4961591	137.368358459	78.2405578171	19.1127571755	-40.0150434661	-99.1428441078	-158.270644749	-276.526246033	-335.654046674	-394.781847316	196.4961591	137.368358459	78.2405578171	19.1127571755	-40.0150434661	-99.1428441078	-158.270644749	-276.526246033	-335.654046674	-394.781847316	-453.909647957	-513.037448599	-572.165249241	-631.293049882
R00341 + C00282 = R00245	-21.3869947395	463.713889293	0.527604148678	-11.4395395318	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00341 = R00245	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCC=O = CC(O)CCCO	2	49.8192848016	-223.413558894	190.481045597	131.353244956	72.2254443141	13.0976436725	-46.0301569691	-105.157957611	-164.285758252	-282.541359536	-341.669160177	-400.796960819	190.481045597	131.353244956	72.2254443141	13.0976436725	-46.0301569691	-105.157957611	-164.285758252	-282.541359536	-341.669160177	-400.796960819	-459.92476146	-519.052562102	-578.180362744	-637.308163385
R00132 + C00282 = R00245	-17.6178245783	381.990553397	0.401371330161	-8.70255324892	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00132 = R00245	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCCO = CC(O)CCCO	2	-31.9040510944	-261.366621924	152.527982567	93.4001819257	34.2723812841	-24.8554193575	-83.9832199991	-143.111020641	-202.238821282	-320.494422566	-379.622223207	-438.750023849	152.527982567	93.4001819257	34.2723812841	-24.8554193575	-83.9832199991	-143.111020641	-202.238821282	-320.494422566	-379.622223207	-438.750023849	-497.87782449	-557.005625132	-616.133425774	-675.261226415
R00158 + C00282 = R00256	-18.1921809257	394.443776439	0.456304795617	-9.89362339378	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00158 = R00256	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)CO = CCCC(O)CO	2	-19.4508297844	-255.583232295	158.311375526	99.1835748844	40.0557742428	-19.0720263992	-78.1998270438	-137.327627715	-196.455428657	-314.711062904	-373.839163212	-432.969960135	158.311375526	99.1835748844	40.0557742428	-19.0720263992	-78.1998270438	-137.327627715	-196.455428657	-314.711062904	-373.839163212	-432.969960135	-492.127685193	-551.550955547	-613.310567867	-685.900455233
R00172 + C00282 = R00256	-23.513134	509.812947044	0.345777028233	-7.49715481495	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00172 = R00256	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)C=O = CCCC(O)CO	2	95.9183395428	-202.004737154	211.889873124	152.762072482	93.6342718404	34.5064711982	-24.6213294486	-83.7491301423	-142.876931305	-261.132589872	-320.260911269	-379.393918303	211.889873124	152.762072482	93.6342718404	34.5064711982	-24.6213294486	-83.7491301423	-142.876931305	-261.132589872	-320.260911269	-379.393918303	-438.573667078	-498.209706407	-561.548109262	-637.802910467
R00170 + C00282 = R00316	-22.6665453835	491.457170332	1.20320246858	-26.087896084	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00170 = R00316	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CC=O = CCC(O)CCO	2	77.5625658406	-210.529325984	203.365278507	144.237477866	85.1096772241	25.9818765825	-33.1459240591	-92.2737247008	-151.401525342	-269.657126626	-328.784927267	-387.912727909	203.365278507	144.237477866	85.1096772241	25.9818765825	-33.1459240591	-92.2737247008	-151.401525342	-269.657126626	-328.784927267	-387.912727909	-447.04052855	-506.168329192	-565.296129834	-624.423930475
R00214 + C00282 = R00316	-18.8695010406	409.129465038	0.570813855763	-12.3764145613	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00214 = R00316	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CCO = CCC(O)CCO	2	-4.76513945336	-248.763063678	165.131540813	106.003740172	46.8759395301	-12.2518611115	-71.3796617531	-130.507462395	-189.635263036	-307.89086432	-367.018664961	-426.146465603	165.131540813	106.003740172	46.8759395301	-12.2518611115	-71.3796617531	-130.507462395	-189.635263036	-307.89086432	-367.018664961	-426.146465603	-485.274266244	-544.402066886	-603.529867528	-662.657668169
R00350 + C00282 = R00254	-17.079894192	370.327119867	0.405626787248	-8.79482028247	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00350 = R00254	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(C)=O = CCCC(C)O	2	-43.5674846244	-266.783226901	147.11137759	87.9835769487	28.8557763071	-30.2720243345	-89.3998249761	-148.527625618	-207.655426259	-325.911027543	-385.038828184	-444.166628826	147.11137759	87.9835769487	28.8557763071	-30.2720243345	-89.3998249761	-148.527625618	-207.655426259	-325.911027543	-385.038828184	-444.166628826	-503.294429467	-562.422230109	-621.550030751	-680.677831392
R00267 + C00282 = R00200	-22.2370474125	482.144773851	0.557892403385	-12.0962509849	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00267 = R00200	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCC=O = O=CCCCCO	2	68.2501693596	-214.854087898	199.040516593	139.912715952	80.7849153101	21.6571146685	-37.4706859731	-96.5984866148	-155.726287256	-273.98188854	-333.109689181	-392.237489823	199.040516593	139.912715952	80.7849153101	21.6571146685	-37.4706859731	-96.5984866148	-155.726287256	-273.98188854	-333.109689181	-392.237489823	-451.365290464	-510.493091106	-569.620891748	-628.748692389
R00311 + C00282 = R00225	-16.6282150779	360.53379073	0.576224370228	-12.4937256064	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00311 = R00225	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CC = CCC(O)CC	2	-53.3608137614	-271.33133833	142.563266161	83.4354655197	24.3076648781	-34.8201357635	-93.9479364051	-153.075737047	-212.203537688	-330.459138972	-389.586939613	-448.714740255	142.563266161	83.4354655197	24.3076648781	-34.8201357635	-93.9479364051	-153.075737047	-212.203537688	-330.459138972	-389.586939613	-448.714740255	-507.842540896	-566.970341538	-626.09814218	-685.225942821
R00200 + C00282 = R00194	-21.613104107	468.616403904	0.446866373003	-9.68897904278	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00200 = R00194	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCCO = OCCCCCO	2	54.7217994126	-221.136786367	192.757818124	133.630017483	74.5022168411	15.3744161995	-43.7533844421	-102.881185084	-162.008985725	-280.264587009	-339.39238765	-398.520188292	192.757818124	133.630017483	74.5022168411	15.3744161995	-43.7533844421	-102.881185084	-162.008985725	-280.264587009	-339.39238765	-398.520188292	-457.647988933	-516.775789575	-575.903590217	-635.031390858
R00218 + C00282 = R00309	-21.3351415102	462.589604982	0.411330170194	-8.91848131666	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00218 = R00309	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCCC=O = CCCCCO	2	48.6950004906	-223.935686789	189.958917702	130.831117061	71.7033164191	12.5755157775	-46.5522848641	-105.680085506	-164.807886147	-283.063487431	-342.191288072	-401.319088714	189.958917702	130.831117061	71.7033164191	12.5755157775	-46.5522848641	-105.680085506	-164.807886147	-283.063487431	-342.191288072	-401.319088714	-460.446889355	-519.574689997	-578.702490639	-637.83029128
R00009 + C00282 = R00007 + C00001	-30.9286135926	670.595746346	0.362841516107	-7.8671478943	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00009 = R00007 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CO = CC(=O)O	4	226.88169476	19.2533687441	462.980068212	403.793315431	344.093489233	280.526154726	207.767892088	139.392810953	78.5671958693	-39.8932163936	-99.0228973253	-158.150886014	462.980068212	403.793315431	344.093489233	280.526154726	207.767892088	139.392810953	78.5671958693	-39.8932163936	-99.0228973253	-158.150886014	-217.278705461	-276.406507983	-335.534308813	-394.662109473
R00002 + C00282 = R00001 + C00001	-29.9696641008	649.803755517	0.844229871116	-18.304634277	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00002 = R00001 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCO = CC=O	4	235.909151026	23.5582039239	437.452808415	378.325007774	319.197207132	260.06940649	200.941605849	141.813805207	82.6860045655	-35.5695967177	-94.6973973593	-153.825198001	437.452808415	378.325007774	319.197207132	260.06940649	200.941605849	141.813805207	82.6860045655	-35.5695967177	-94.6973973593	-153.825198001	-212.952998643	-272.080799284	-331.208599926	-390.336400567
R00000 + C00282 = R00006 + C00001	-28.1084505172	609.448829537	0.547114914687	-11.862572936	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00000 = R00006 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCO = CCO	4	195.554225046	4.31454325907	418.20914775	359.081347109	299.953546467	240.825745826	181.697945184	122.570144542	63.4423439007	-54.8132573826	-113.941058024	-173.068858666	418.20914775	359.081347109	299.953546467	240.825745826	181.697945184	122.570144542	63.4423439007	-54.8132573826	-113.941058024	-173.068858666	-232.196659307	-291.324459949	-350.452260591	-409.580061232
R00006 + C00282 = R00003 + C00001	-26.8492680286	582.14717186	0.0163714888324	-0.354967439541	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00006 = R00003 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCO = CC	4	168.252567369	-8.70453243402	405.190072057	346.062271416	286.934470774	227.806670132	168.678869491	109.551068849	50.4232682076	-67.8323330756	-126.960133717	-186.087934359	405.190072057	346.062271416	286.934470774	227.806670132	168.678869491	109.551068849	50.4232682076	-67.8323330756	-126.960133717	-186.087934359	-245.215735001	-304.343535642	-363.471336284	-422.599136925
R00021 + C00282 = R00022 + C00001	-30.9646821971	671.377787633	0.558656534768	-12.1128189198	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00021 = R00022 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)O = O=C(O)CC(=O)O	4	217.040661725	14.560571131	469.502048867	409.734187826	347.342908092	284.319673619	219.726092047	145.717279039	75.8181446135	-44.8051974857	-103.960388683	-163.123990634	469.502048867	409.734187826	347.342908092	284.319673619	219.726092047	145.717279039	75.8181446135	-44.8051974857	-103.960388683	-163.123990634	-222.581278334	-284.6066971	-357.92648015	-443.24409282
R00026 + C00282 = R00012 + C00001	-32.7559595062	710.216351811	0.312245869331	-6.77013055088	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00026 = R00012 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CO = CC(=O)C(=O)O	4	285.67935895	47.291638424	471.791629813	412.340161685	350.833750869	286.240100016	224.985174241	165.578848985	106.422320856	-11.8364504874	-70.9642799569	-130.092083481	471.791629813	412.340161685	350.833750869	286.240100016	224.985174241	165.578848985	106.422320856	-11.8364504874	-70.9642799569	-130.092083481	-189.219884411	-248.347685082	-307.475485726	-366.603286368
R00017 + C00282 = R00025 + C00001	-30.1012440833	652.656679276	0.337834910962	-7.32495343122	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00017 = R00025 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CO = CC(O)C(=O)O	4	228.123424135	19.8455001416	444.375571503	385.200453013	325.622776058	263.508602677	199.080800951	138.320624868	78.9936725213	-39.2844759109	-98.4138310654	-157.555148623	444.375571503	385.200453013	325.622776058	263.508602677	199.080800951	138.320624868	78.9936725213	-39.2844759109	-98.4138310654	-157.555148623	-216.817141782	-277.214927368	-344.863064689	-426.671191154
R00015 + C00282 = R00023 + C00001	-30.1466844558	653.641919704	0.154501201611	-3.34990277829	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00015 = R00023 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)O = O=CCC(=O)O	4	218.467257996	15.2408582055	450.40025913	391.110321416	330.510599933	263.732184381	195.27102012	133.79910537	74.3966932448	-43.8906546955	-103.027861968	-162.246602138	450.40025913	391.110321416	330.510599933	263.732184381	195.27102012	133.79910537	74.3966932448	-43.8906546955	-103.027861968	-162.246602138	-222.24977919	-287.87758217	-367.598851421	-454.921993553
R00017 + C00282 = R00030 + C00001	-28.6167372839	620.469528626	0.436559418258	-9.46550313464	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00017 = R00030 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CO = O=C(O)CCO	4	183.532034183	-1.41836185183	435.51945226	376.321538071	316.520758244	252.569605524	182.029595278	117.671079272	57.788489411	-60.5542388267	-119.684184406	-178.82556101	435.51945226	376.321538071	316.520758244	252.569605524	182.029595278	117.671079272	57.788489411	-60.5542388267	-119.684184406	-178.82556101	-238.087560073	-298.485346249	-366.133483629	-447.9416101
R00027 + C00282 = R00036 + C00001	-33.3168945959	722.378574474	0.578941122003	-12.5526303543	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00027 = R00036 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CO = CC(=O)C=O	4	308.483967238	58.1662499573	472.060859726	412.933059084	353.805258443	294.6774578	235.549657154	176.421856465	117.294055348	-0.961598178844	-60.089873756	-119.222422787	472.060859726	412.933059084	353.805258443	294.6774578	235.549657154	176.421856465	117.294055348	-0.961598178844	-60.089873756	-119.222422787	-178.397610988	-237.989909403	-301.021271978	-376.672369989
R00025 + C00282 = R00013 + C00001	-27.475718353	595.729899115	0.577775440157	-12.5273559823	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00025 = R00013 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)O = CCC(=O)O	4	153.222576334	-15.8717379297	426.662714618	367.502060651	308.051348304	246.159198343	175.534207355	105.248576499	43.5525854276	-75.0296642922	-134.160482333	-193.288584763	426.662714618	367.502060651	308.051348304	246.159198343	175.534207355	105.248576499	43.5525854276	-75.0296642922	-134.160482333	-193.288584763	-252.416415584	-311.544219244	-370.672020187	-429.799820859
R00030 + C00282 = R00013 + C00001	-28.4896957627	617.715008012	0.509786710971	-11.0532209565	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00030 = R00013 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCO = CCC(=O)O	4	187.611924532	0.527175737899	430.653885535	371.516027267	312.288417791	252.23324717	187.720464703	121.033173769	59.8928202121	-58.6248497022	-117.755077319	-176.883120703	430.653885535	371.516027267	312.288417791	252.23324717	187.720464703	121.033173769	59.8928202121	-58.6248497022	-117.755077319	-176.883120703	-236.010945619	-295.138748688	-354.266549573	-413.394350239
R00014 + C00282 = R00037 + C00001	-28.7888388265	624.201042877	0.478802366411	-10.3814168486	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00014 = R00037 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CO = CC(O)C=O	4	210.306419827	11.3492787601	425.24391893	366.116118288	306.988317646	247.860517001	188.732716327	129.604915365	70.477111512	-47.7788429797	-106.909854162	-166.069716129	425.24391893	366.116118288	306.988317646	247.860517001	188.732716327	129.604915365	70.477111512	-47.7788429797	-106.909854162	-166.069716129	-225.513802205	-287.437942036	-360.48629354	-445.685234856
R00038 + C00282 = R00032 + C00001	-31.3534096896	679.80619656	0.389029503469	-8.43495714571	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00038 = R00032 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CO = CC(=O)CO	4	265.911589606	37.8651747123	451.759783937	392.631983295	333.504182654	274.376382012	215.248581366	156.120780682	96.992979614	-21.2626685302	-80.3908951621	-139.522953861	451.759783937	392.631983295	333.504182654	274.376382012	215.248581366	156.120780682	96.992979614	-21.2626685302	-80.3908951621	-139.522953861	-198.693151396	-258.227364059	-320.212081385	-385.20285965
R00020 + C00282 = R00011 + C00001	-28.2897858369	613.380551004	0.119860874738	-2.59882947915	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00020 = R00011 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C=O = O=CCC=O	4	3.70034983926	-87.1729463606	524.95743986	436.265756484	347.574231387	258.884288844	170.210148989	81.6917834937	-5.4652219779	-169.339579567	-256.886400596	-347.075396363	524.95743986	436.265756484	347.574231387	258.884288844	170.210148989	81.6917834937	-5.4652219779	-169.339579567	-256.886400596	-347.075396363	-445.886013086	-558.526329267	-676.05760555	-794.238476146
R00014 + C00282 = R00035 + C00001	-28.1967046889	611.3623609	0.596273038997	-12.9284218451	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00014 = R00035 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CO = O=CCCO	4	197.46773785	5.22702148052	419.12166165	359.993861008	300.866060366	241.738259722	182.610459048	123.482658085	64.3548542324	-53.9011002593	-113.032111441	-172.191973409	419.12166165	359.993861008	300.866060366	241.738259722	182.610459048	123.482658085	64.3548542324	-53.9011002593	-113.032111441	-172.191973409	-231.636059485	-293.560199315	-366.608550819	-451.807492135
R00032 + C00282 = R00033 + C00001	-30.9184068213	670.374442619	0.30021659897	-6.50931130977	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00032 = R00033 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CO = CC(C)=O	4	256.479836435	33.3675464031	447.262154148	388.134353507	329.006552865	269.878752223	210.750951579	151.623150908	92.4953499732	-25.7602835234	-84.8883770105	-144.019105739	447.262154148	388.134353507	329.006552865	269.878752223	210.750951579	151.623150908	92.4953499732	-25.7602835234	-84.8883770105	-144.019105739	-203.176150582	-262.592787117	-324.299462911	-396.736998176
R00024 + C00282 = R00016 + C00001	-28.5157100263	618.279050575	0.994259988333	-21.5575947801	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00024 = R00016 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)CO = CC(O)CO	4	204.384442932	8.52532329331	422.419933844	363.292133202	304.16433256	245.036531918	185.908731271	126.780930575	67.653129388	-50.6025318793	-109.730877818	-168.864130158	422.419933844	363.292133202	304.16433256	245.036531918	185.908731271	126.780930575	67.653129388	-50.6025318793	-109.730877818	-168.864130158	-228.046320842	-287.705713289	-351.204668557	-427.758756592
R00016 + C00282 = R00028 + C00001	-27.428102766	594.697495577	0.369404196963	-8.00944026898	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00016 = R00028 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CO = CC(C)O	4	180.802891086	-2.71978175047	411.174822741	352.047022099	292.919221458	233.791420816	174.663620174	115.535819533	56.4080188912	-61.8475823921	-120.975383034	-180.103183675	411.174822741	352.047022099	292.919221458	233.791420816	174.663620174	115.535819533	56.4080188912	-61.8475823921	-120.975383034	-180.103183675	-239.230984317	-298.358784959	-357.4865856	-416.614386242
R00037 + C00282 = R00034 + C00001	-27.9634225382	606.304325644	0.513713184564	-11.1383549532	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00037 = R00034 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C=O = CCC=O	4	192.409721153	2.81505430186	416.709658793	357.581858152	298.45405751	239.326256868	180.198456227	121.070655585	61.9428549435	-56.3127463398	-115.440546981	-174.568347623	416.709658793	357.581858152	298.45405751	239.326256868	180.198456227	121.070655585	61.9428549435	-56.3127463398	-115.440546981	-174.568347623	-233.696148265	-292.823948906	-351.951749548	-411.07955019
R00024 + C00282 = R00010 + C00001	-24.9043463739	539.977283296	0.420196002959	-9.11071074596	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00024 = R00010 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)CO = OCCCO	4	126.082675653	-28.8136781391	385.080932411	325.95313177	266.825331128	207.697530486	148.569729839	89.4419291426	30.3141279556	-87.9415333117	-147.06987925	-206.20313159	385.080932411	325.95313177	266.825331128	207.697530486	148.569729839	89.4419291426	30.3141279556	-87.9415333117	-147.06987925	-206.20313159	-265.385322275	-325.044714722	-388.543669989	-465.097758024
R00016 + C00282 = R00031 + C00001	-23.7221627137	514.345118067	0.569469313977	-12.3472621393	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00016 = R00031 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CO = CCCO	4	100.450513576	-41.0366377194	372.857966772	313.73016613	254.602365489	195.474564847	136.346764205	77.2189635638	18.0911629222	-100.164438361	-159.292239003	-218.420039644	372.857966772	313.73016613	254.602365489	195.474564847	136.346764205	77.2189635638	18.0911629222	-100.164438361	-159.292239003	-218.420039644	-277.547840286	-336.675640928	-395.803441569	-454.931242211
R00035 + C00282 = R00034 + C00001	-28.417314897	616.145642462	0.709300567952	-15.3790903793	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00035 = R00034 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCO = CCC=O	4	202.251037971	7.50798723981	421.402591731	362.27479109	303.146990448	244.019189806	184.891389165	125.763588523	66.6357878814	-51.6198134018	-110.747614043	-169.875414685	421.402591731	362.27479109	303.146990448	244.019189806	184.891389165	125.763588523	66.6357878814	-51.6198134018	-110.747614043	-169.875414685	-229.003215327	-288.131015968	-347.25881661	-406.386617252
R00028 + C00282 = R00018 + C00001	-23.4853130453	509.209731714	0.10507717056	-2.27828846585	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00028 = R00018 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(C)O = CCC	4	95.3151272226	-43.4854994125	370.409105079	311.281304437	252.153503796	193.025703154	133.897902512	74.7701018707	15.6423012291	-102.613300054	-161.741100696	-220.868901337	370.409105079	311.281304437	252.153503796	193.025703154	133.897902512	74.7701018707	15.6423012291	-102.613300054	-161.741100696	-220.868901337	-279.996701979	-339.124502621	-398.252303262	-457.380103904
R00010 + C00282 = R00031 + C00001	-27.8746772398	604.380145646	0.169582093076	-3.67688742132	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00010 = R00031 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCO = CCCO	4	190.485541155	1.89748931963	415.792093811	356.664293169	297.536492528	238.408691886	179.280891244	120.153090603	61.0252899613	-57.230311322	-116.358111964	-175.485912605	415.792093811	356.664293169	297.536492528	238.408691886	179.280891244	120.153090603	61.0252899613	-57.230311322	-116.358111964	-175.485912605	-234.613713247	-293.741513888	-352.86931453	-411.997115172
R00031 + C00282 = R00018 + C00001	-27.2474571716	590.780728766	0.167778265913	-3.63777675044	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00031 = R00018 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCO = CCC	4	176.886124275	-4.5875322068	409.307072285	350.179271643	291.051471001	231.92367036	172.795869718	113.668069076	54.5402684348	-63.7153328484	-122.84313349	-181.970934132	409.307072285	350.179271643	291.051471001	231.92367036	172.795869718	113.668069076	54.5402684348	-63.7153328484	-122.84313349	-181.970934132	-241.098734773	-300.226535415	-359.354336057	-418.482136698
R00095 + C00282 = R00065 + C00001	-32.1335169589	696.720521379	0.369162162453	-8.00419246436	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00095 = R00065 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)O = O=C(O)CC(=O)C(=O)O	4	257.995711752	34.0904071071	472.727217748	412.820838016	348.316534733	277.060585123	212.376849924	152.439680085	93.2269558845	-25.0404069378	-84.1899127487	-143.536083704	472.727217748	412.820838016	348.316534733	277.060585123	212.376849924	152.439680085	93.2269558845	-25.0404069378	-84.1899127487	-143.536083704	-205.01434871	-285.697283803	-397.234847082	-514.888204418
R00098 + C00282 = R00088 + C00001	-30.7024166851	665.691333687	0.412335983114	-8.94028940258	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00098 = R00088 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)O = O=C(O)CC(O)C(=O)O	4	227.647459181	19.6185313679	457.69885586	398.295094289	336.920361836	270.377585072	204.695412761	139.886046676	78.9691898074	-39.5328703541	-98.670619661	-157.874993595	457.69885586	398.295094289	336.920361836	270.377585072	204.695412761	139.886046676	78.9691898074	-39.5328703541	-98.670619661	-157.874993595	-217.742285953	-282.576841604	-361.265828624	-448.346203546
R00103 + C00282 = R00041 + C00001	-32.2229739221	698.660131729	0.242941150998	-5.26746218286	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00103 = R00041 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CO = CC(=O)C(=O)C(=O)O	4	279.444136956	44.3183088169	463.486610619	403.965126214	342.758732384	281.36478214	221.760597019	162.579814505	103.446655179	-14.8096389011	-73.938379196	-133.075519524	463.486610619	403.965126214	342.758732384	281.36478214	221.760597019	162.579814505	103.446655179	-14.8096389011	-73.938379196	-133.075519524	-192.296339994	-252.319051806	-318.056304329	-397.909006099
R00094 + C00282 = R00099 + C00001	-30.2269561522	655.382374639	0.471863968817	-10.230978165	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00094 = R00099 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CO = CC(O)C(=O)C(=O)O	4	235.279655327	23.2580224389	443.337812049	384.009377905	323.421324531	261.094310553	200.805941838	141.530402388	82.3874150032	-35.870628154	-95.0054185119	-154.202721337	443.337812049	384.009377905	323.421324531	261.094310553	200.805941838	141.530402388	82.3874150032	-35.870628154	-95.0054185119	-154.202721337	-214.00212924	-278.198616663	-352.006656933	-420.852078923
R00051 + C00282 = R00093 + C00001	-30.280893307	656.551842728	0.503503998128	-10.9169988627	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00051 = R00093 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)O = O=CCC(=O)C(=O)O	4	236.310433286	23.7495594887	441.065666607	381.538983414	319.94450049	257.138962349	197.04633097	137.852796319	79.1774041626	-23.3892889582	-74.8262136702	-136.704723717	441.065666607	381.538983414	319.94450049	257.138962349	197.04633097	137.852796319	79.1774041626	-23.3892889582	-74.8262136702	-136.704723717	-212.812665149	-299.201009568	-387.638261688	-476.304241739
R00050 + C00282 = R00079 + C00001	-30.9359960256	670.755812628	0.635202286055	-13.7724877262	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00050 = R00079 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CO = CC(=O)C(O)C(=O)O	4	250.948546947	30.7298942362	450.532614747	391.340573885	331.640665333	269.916753793	208.569304093	149.036792645	89.8648658273	-28.425833567	-87.8278820983	-149.622931988	450.532614747	391.340573885	331.640665333	269.916753793	208.569304093	149.036792645	89.8648658273	-28.425833567	-87.8278820983	-149.622931988	-227.471474512	-327.273105003	-421.622346681	-511.125776745
R00107 + C00282 = R00040 + C00001	-32.3407418155	701.213581081	0.537538833784	-11.6549438708	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00107 = R00040 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)O = O=CC(=O)CC(=O)O	4	268.979735727	39.3282516819	471.572288452	412.220659191	351.15629469	284.002195861	218.184801649	157.783805176	98.5121368046	-20.2137264602	-82.8966217468	-158.498410462	471.572288452	412.220659191	351.15629469	284.002195861	218.184801649	157.783805176	98.5121368046	-20.2137264602	-82.8966217468	-158.498410462	-249.087955945	-342.606672613	-432.377736592	-521.190899451
R00050 + C00282 = R00058 + C00001	-28.939593073	627.469703989	0.303981227032	-6.59093616357	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00050 = R00058 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CO = O=C(O)CC(=O)CO	4	194.363323796	3.74664977454	436.842785325	377.579422608	317.209347134	251.347283721	183.610280156	122.288794774	62.9034350249	-55.4117881641	-114.819347707	-176.66684717	436.842785325	377.579422608	317.209347134	251.347283721	183.610280156	122.288794774	62.9034350249	-55.4117881641	-114.819347707	-176.66684717	-254.993995327	-357.265902793	-454.214646094	-544.253771436
R00048 + C00282 = R00053 + C00001	-30.4947363623	661.188398544	0.647641559567	-14.0421966766	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00048 = R00053 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)O = O=CC(O)CC(=O)O	4	228.083802301	19.8266060636	452.921519541	393.678161968	333.478214996	268.137599605	200.047882567	138.414357157	78.9852834235	-39.3055309237	-98.4461802394	-157.698645591	452.921519541	393.678161968	333.478214996	268.137599605	200.047882567	138.414357157	78.9852834235	-39.3055309237	-98.4461802394	-157.698645591	-218.001257368	-284.734529271	-359.822542488	-426.714210273
R00094 + C00282 = R00109 + C00001	-28.7474602769	623.303871097	0.446784177613	-9.68719687835	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00094 = R00109 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CO = O=C(O)C(=O)CCO	4	200.540594222	6.69234458185	429.425816297	370.036227299	308.962895467	245.263298753	184.338026777	124.974751662	65.8226574001	-52.4364591842	-111.571875975	-170.77535096	429.425816297	370.036227299	308.962895467	245.263298753	184.338026777	124.974751662	65.8226574001	-52.4364591842	-111.571875975	-170.77535096	-230.636308822	-295.432591524	-374.067908258	-461.134987487
R00088 + C00282 = R00046 + C00001	-29.3803926786	637.027143077	0.766926851604	-16.628546343	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00088 = R00046 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)O = O=C(O)CCC(=O)O	4	196.671467187	4.84731164175	445.514172911	386.309520882	326.47139535	263.342105011	197.717725593	129.925806652	64.9927754779	-54.3904527001	-113.529339177	-172.658249305	445.514172911	386.309520882	326.47139535	263.342105011	197.717725593	129.925806652	64.9927754779	-54.3904527001	-113.529339177	-172.658249305	-231.786160904	-290.913972642	-350.041774393	-409.169575145
R00048 + C00282 = R00055 + C00001	-30.2078995298	654.969188	0.5161033466	-11.1901785662	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00048 = R00055 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)O = O=CCC(O)C(=O)O	4	234.276171604	22.7795009252	443.466408585	384.277549863	324.59562146	262.69446447	200.787381252	141.102828483	81.9136373642	-36.3502708596	-95.4916300866	-154.753627412	443.466408585	384.277549863	324.59562146	262.69446447	200.787381252	141.102828483	81.9136373642	-36.3502708596	-95.4916300866	-154.753627412	-215.151413416	-282.799550783	-364.607677255	-452.35466278
R00084 + C00282 = R00043 + C00001	-28.5045476021	618.037026335	0.553893017893	-12.0095361088	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00084 = R00043 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CO = CC(O)C(O)C(=O)O	4	197.34497038	5.16847855241	425.857591646	366.693670369	307.225131545	245.957572818	183.547064831	123.53803844	64.3068196439	-53.9605606432	-113.090311404	-172.236521279	425.857591646	366.693670369	307.225131545	245.957572818	183.547064831	123.53803844	64.3068196439	-53.9605606432	-113.090311404	-172.236521279	-231.543610329	-292.094498845	-355.307713214	-416.401387514
R00089 + C00282 = R00106 + C00001	-31.2095390646	676.686786475	0.585482958841	-12.694470788	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00089 = R00106 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CO = CC(=O)C(=O)C=O	4	262.792155158	36.3776403772	450.272296439	391.144495797	332.016695155	272.888894509	213.761093821	154.633292715	95.5054874322	-22.7506243894	-81.8830653578	-141.057177262	450.272296439	391.144495797	332.016695155	272.888894509	213.761093821	154.633292715	95.5054874322	-22.7506243894	-81.8830653578	-141.057177262	-200.639128761	-263.596618483	-339.095885333	-425.248896752
R00079 + C00282 = R00110 + C00001	-29.0123594883	629.047429044	0.591105740633	-12.8163842236	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00079 = R00110 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)O = CC(=O)CC(=O)O	4	193.877650742	3.51505159359	438.680150879	379.462791854	319.487077063	254.807706399	185.207919509	122.313536912	62.693757124	-55.6192238884	-114.761344664	-174.02649206	438.680150879	379.462791854	319.487077063	254.807706399	185.207919509	122.313536912	62.693757124	-55.6192238884	-114.761344664	-174.02649206	-234.452085352	-302.229130813	-384.14967489	-471.917237247
R00084 + C00282 = R00056 + C00001	-30.2260841855	655.363468614	0.692049087084	-15.0050429087	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00084 = R00056 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CO = O=C(O)CC(O)CO	4	221.082322457	16.4878785355	450.76726545	391.569437492	331.771693748	267.958650453	198.63928842	135.366748836	75.6743213029	-42.6462032308	-101.778577259	-160.946217935	450.76726545	391.569437492	331.771693748	267.958650453	198.63928842	135.366748836	75.6743213029	-42.6462032308	-101.778577259	-160.946217935	-220.465200732	-282.962336667	-357.451011149	-443.240934576
R00099 + C00282 = R00104 + C00001	-28.0358939621	607.875654681	0.508566654374	-11.0267676281	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00099 = R00104 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)O = CCC(=O)C(=O)O	4	183.04354539	-1.65130274712	423.159980225	363.843681686	303.148858933	238.653523177	176.292516995	116.662688236	57.4818390299	-60.7796989189	-119.908170231	-179.042147457	423.159980225	363.843681686	303.148858933	238.653523177	176.292516995	116.662688236	57.4818390299	-60.7796989189	-119.908170231	-179.042147457	-238.2314985	-297.959094464	-361.914171575	-439.263629456
R00084 + C00282 = R00049 + C00001	-25.811838061	559.65356343	0.420785433935	-9.12349081784	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00084 = R00049 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CO = O=C(O)C(O)CCO	4	137.779473209	-23.2359401661	398.634969003	339.466487152	279.954207413	218.379608406	155.365397206	95.1602301688	35.9048897991	-82.3654407173	-141.497356424	-200.664951265	398.634969003	339.466487152	279.954207413	218.379608406	155.365397206	95.1602301688	35.9048897991	-82.3654407173	-141.497356424	-200.664951265	-260.183929479	-322.681064956	-397.169739391	-482.959662814
R00100 + C00282 = R00074 + C00001	-29.8518825518	647.250010082	1.03431819677	-22.4261388582	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00100 = R00074 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CO = CC(O)C(=O)C=O	4	233.355196214	22.3403243575	436.235331363	377.107530721	317.979730076	258.851929398	199.724128394	140.59632413	81.4684872615	-36.7910983259	-95.9550613153	-155.43879897	436.235331363	377.107530721	317.979730076	258.851929398	199.724128394	140.59632413	81.4684872615	-36.7910983259	-95.9550613153	-155.43879897	-217.654856911	-291.001980724	-371.618487837	-441.497475918
R00058 + C00282 = R00110 + C00001	-30.9137620934	670.273735398	0.618452352617	-13.409314832	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00058 = R00110 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CO = CC(=O)CC(=O)O	4	248.403071607	29.5160581934	451.387742439	392.24170527	332.936157401	272.39493861	209.184705584	148.079296921	88.6729500646	-29.6155071531	-88.7521169169	-147.96481474	451.387742439	392.24170527	332.936157401	272.39493861	209.184705584	148.079296921	88.6729500646	-29.6155071531	-88.7521169169	-147.96481474	-207.911802399	-273.218570885	-352.53961334	-439.771480418
R00109 + C00282 = R00104 + C00001	-29.953850186	649.460877425	0.585344789578	-12.6914749947	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00109 = R00104 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCO = CCC(=O)C(=O)O	4	227.289325697	19.4477517403	441.605352608	382.350208922	322.140664627	259.017911608	197.293808686	137.751715592	78.5799732634	-39.6804912583	-98.8083361383	-157.936141204	441.605352608	382.350208922	322.140664627	259.017911608	197.293808686	137.751715592	78.5799732634	-39.6804912583	-98.8083361383	-157.936141204	-217.063942288	-276.191742974	-335.31954362	-394.447344262
R00062 + C00282 = R00054 + C00001	-31.1824270253	676.098941885	0.84933284869	-18.4152772919	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00062 = R00054 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C=O = O=CCC(=O)C=O	4	287.967243152	48.3826394891	436.515838663	377.391359305	318.296710026	259.494409749	203.12814532	154.987277812	105.49829766	-10.5402499517	-69.8599788324	-130.956967174	436.515838663	377.391359305	318.296710026	259.494409749	203.12814532	154.987277812	105.49829766	-10.5402499517	-69.8599788324	-130.956967174	-201.449719649	-285.327911546	-373.421918131	-462.052290412
R00043 + C00282 = R00102 + C00001	-31.2324026584	677.182516058	0.876232751905	-18.9985223384	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00043 = R00102 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)O = CC(O)CC(=O)O	4	240.255547108	25.6308275078	462.566166575	403.395056848	343.845089795	281.33708919	211.32610723	145.201583912	84.8864153625	-33.5100621963	-92.6412915426	-151.790603536	462.566166575	403.395056848	343.845089795	281.33708919	211.32610723	145.201583912	84.8864153625	-33.5100621963	-92.6412915426	-151.790603536	-211.130305979	-272.204354847	-342.607615681	-426.431665457
R00043 + C00282 = R00108 + C00001	-25.8712939851	560.94268975	0.735485148606	-15.9468257663	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00043 = R00108 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)O = CCC(O)C(=O)O	4	136.412139888	-23.8879670949	400.642729528	341.485688548	282.074545289	220.79181306	156.195771728	94.7188156453	35.2728214892	-83.019290344	-142.149562171	-201.298778404	400.642729528	341.485688548	282.074545289	220.79181306	156.195771728	94.7188156453	35.2728214892	-83.019290344	-142.149562171	-201.298778404	-260.638471271	-321.712519181	-392.115779919	-475.939829686
R00081 + C00282 = R00042 + C00001	-31.2789004721	678.190683982	0.603881342139	-13.0933854543	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00081 = R00042 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CO = CC(=O)C(=O)CO	4	264.296019616	37.0947735797	450.989493177	391.861692536	332.733891893	273.606091241	214.478290496	155.350488818	96.222677817	-22.034062968	-81.1722176141	-140.403055856	450.989493177	391.861692536	332.733891893	273.606091241	214.478290496	155.350488818	96.222677817	-22.034062968	-81.1722176141	-140.403055856	-200.513935892	-266.497118617	-342.982270474	-413.386663589
R00076 + C00282 = R00073 + C00001	-30.1684392173	654.113607531	0.463195155861	-10.0430205291	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00076 = R00073 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CO = CC(=O)C(O)C=O	4	240.153977957	25.5823932157	439.597959192	380.470158434	321.342356624	262.214544305	203.086626896	143.957659419	84.8182737972	-34.1769089371	-94.1633218674	-153.855702948	439.597959192	380.470158434	321.342356624	262.214544305	203.086626896	143.957659419	84.8182737972	-34.1769089371	-94.1633218674	-153.855702948	-214.072689709	-273.701829559	-332.898777192	-392.033756155
R00059 + C00282 = R00085 + C00001	-29.7903865021	645.916649658	0.604516364947	-13.1071540507	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00059 = R00085 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C=O = O=CCC(O)C=O	4	232.021956932	21.7045555213	435.599329639	376.471528997	317.343728354	258.215927697	199.088126903	139.960324735	80.8325088267	-37.4247716307	-96.5678246063	-155.84688402	435.599329639	376.471528997	317.343728354	258.215927697	199.088126903	139.960324735	80.8325088267	-37.4247716307	-96.5678246063	-155.84688402	-216.371969789	-283.391187006	-350.750331316	-408.860993724
R00049 + C00282 = R00108 + C00001	-28.430851235	616.439138021	0.434192978385	-9.414193867	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00049 = R00108 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCO = CCC(O)C(=O)O	4	193.090622425	3.13974906249	426.48864961	367.336169204	307.96876686	246.993074911	183.000736792	121.719921356	62.2980487729	-55.991112831	-115.119219712	-174.247050978	426.48864961	367.336169204	307.96876686	246.993074911	183.000736792	121.719921356	62.2980487729	-55.991112831	-115.119219712	-174.247050978	-233.374854683	-292.50265563	-351.630456303	-410.758256947
R00076 + C00282 = R00077 + C00001	-27.1215221132	588.050198535	0.847547409047	-18.3765653003	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00076 = R00077 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CO = O=CCC(=O)CO	4	177.031175902	-4.51836284921	404.466892206	345.339097368	286.211354765	227.084134482	167.962135541	108.89216341	50.3245077643	-51.3745469291	-103.601642952	-164.368963603	404.466892206	345.339097368	286.211354765	227.084134482	167.962135541	108.89216341	50.3245077643	-51.3745469291	-103.601642952	-164.368963603	-237.373152129	-322.595956821	-410.883527584	-499.534111512
R00053 + C00282 = R00113 + C00001	-27.9437233406	605.877206658	0.781722530775	-16.9493469985	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00053 = R00113 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)O = O=CCCC(=O)O	4	182.826618318	-1.75474664798	421.298177486	362.15326217	302.857906037	242.348122465	178.656934405	116.933152791	57.4141975221	-60.8867775743	-120.015947948	-179.153346548	421.298177486	362.15326217	302.857906037	242.348122465	178.656934405	116.933152791	57.4141975221	-60.8867775743	-120.015947948	-179.153346548	-238.376328014	-298.41899478	-364.266908743	-444.250027131
R00100 + C00282 = R00101 + C00001	-28.5174472908	618.316718031	0.787866732051	-17.0825658777	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00100 = R00101 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CO = O=CC(=O)CCO	4	204.421902906	8.54318646657	422.438195888	363.310395246	304.1825946	245.054793922	185.926992916	126.79918863	67.6713515444	-50.5882579556	-109.752438323	-169.238348763	422.438195888	363.310395246	304.1825946	245.054793922	185.926992916	126.79918863	67.6713515444	-50.5882579556	-109.752438323	-169.238348763	-231.47603599	-305.03003459	-387.071890272	-459.646141163
R00078 + C00282 = R00086 + C00001	-29.1782658935	632.644620016	0.344638235011	-7.47246344343	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00078 = R00086 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CO = CC(O)C(=O)CO	4	218.749959183	15.3756671682	429.270379974	370.142579332	311.014778689	251.886978038	192.759177299	133.631375683	74.5035652926	-43.7531082531	-102.890651886	-162.115404772	429.270379974	370.142579332	311.014778689	251.886978038	192.759177299	133.631375683	74.5035652926	-43.7531082531	-102.890651886	-162.115404772	-222.167715452	-287.692813574	-361.913770997	-429.009918251
R00056 + C00282 = R00102 + C00001	-29.4664416929	638.892862108	0.817730032872	-17.7300634592	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00056 = R00102 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CO = CC(O)CC(=O)O	4	215.554983359	13.8521101528	437.197175398	378.059972353	318.839210219	258.876694183	195.774566269	132.913556144	73.0595963315	-45.2837369806	-104.412343059	-163.540224252	437.197175398	378.059972353	318.839210219	258.876694183	195.774566269	132.913556144	73.0595963315	-45.2837369806	-104.412343059	-163.540224252	-222.668032949	-281.795834396	-340.923635118	-400.051435768
R00055 + C00282 = R00113 + C00001	-28.8918996041	626.435611811	1.11845868768	-24.2504771893	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00055 = R00113 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)O = O=CCCC(=O)O	4	190.973443624	2.13015062012	437.591080572	378.391666404	318.578291703	254.629049729	184.75522785	121.082473596	61.3236357111	-57.0042455086	-116.132705971	-175.260572597	437.591080572	378.391666404	318.578291703	254.629049729	184.75522785	121.082473596	61.3236357111	-57.0042455086	-116.132705971	-175.260572597	-234.388379837	-293.516181139	-352.643981846	-411.771782494
R00078 + C00282 = R00047 + C00001	-31.3098002186	678.860653829	0.490173905544	-10.6279751287	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00078 = R00047 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CO = CC(=O)C(O)CO	4	264.966016628	37.4142685321	451.308935906	392.181135264	333.053334622	273.925533974	214.797733276	155.669932069	96.5421257676	-21.71409801	-80.8475538756	-140.031531356	451.308935906	392.181135264	333.053334622	273.925533974	214.797733276	155.669932069	96.5421257676	-21.71409801	-80.8475538756	-140.031531356	-199.686023139	-262.00534116	-325.750729142	-386.080232358
R00042 + C00282 = R00117 + C00001	-32.7499698632	710.086484072	0.511900099747	-11.0990435577	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00042 = R00117 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CO = CC(=O)C(C)=O	4	296.191876571	52.3046403543	466.199250632	407.07144999	347.943649349	288.815848707	229.68804806	170.560247366	111.432446204	-6.82321236402	-65.951533761	-125.084540795	466.199250632	407.07144999	347.943649349	288.815848707	229.68804806	170.560247366	111.432446204	-6.82321236402	-65.951533761	-125.084540795	-184.26428957	-243.900328899	-307.238731754	-383.493532959
R00114 + C00282 = R00072 + C00001	-28.5100683928	618.156728395	0.592369878864	-12.843793332	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00114 = R00072 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CO = CC(O)C(O)C=O	4	204.262110599	8.46698786463	422.361617934	363.233817292	304.10601665	244.978216006	185.850415342	126.72261447	67.5948115262	-50.6610429637	-109.791144145	-168.941818295	422.361617934	363.233817292	304.10601665	244.978216006	185.850415342	126.72261447	67.5948115262	-50.6610429637	-109.791144145	-168.941818295	-228.285896436	-288.790422853	-350.074395697	-409.785873069
R00056 + C00282 = R00069 + C00001	-25.5526285916	554.033370754	0.74042949664	-16.0540293676	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00056 = R00069 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CO = O=C(O)CCCO	4	129.81092904	-27.0358222439	397.194869859	338.057090416	278.830605259	218.814678871	155.400292918	92.1322398472	32.1825477672	-86.1727726801	-145.30148924	-204.429381483	397.194869859	338.057090416	278.830605259	218.814678871	155.400292918	92.1322398472	32.1825477672	-86.1727726801	-145.30148924	-204.429381483	-263.557191285	-322.684992842	-381.812793575	-440.940594226
R00073 + C00282 = R00063 + C00001	-27.8923639628	604.763630059	0.690658696655	-14.9748963938	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00073 = R00063 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C=O = CC(=O)CC=O	4	193.358474914	3.26747727114	412.853750062	353.725954342	294.598202919	235.470894452	176.348014184	117.269280758	58.6189404867	-43.9789115877	-95.635214981	-155.872062279	412.853750062	353.725954342	294.598202919	235.470894452	176.348014184	117.269280758	58.6189404867	-43.9789115877	-95.635214981	-155.872062279	-227.790538625	-312.512352147	-400.730810729	-489.374219817
R00086 + C00282 = R00061 + C00001	-33.1054494516	717.794010283	0.0776516031847	-1.68364594258	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00086 = R00061 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CO = CC(=O)C(C)O	4	303.899403127	55.9800535041	469.874663119	410.746862477	351.619061835	292.491261193	233.363460547	174.235659859	115.107858757	-3.14779324674	-62.2760549547	-121.408463679	469.874663119	410.746862477	351.619061835	292.491261193	233.363460547	174.235659859	115.107858757	-3.14779324674	-62.2760549547	-121.408463679	-180.58208853	-240.143893483	-302.076552703	-365.852682918
R00114 + C00282 = R00097 + C00001	-29.5495646622	640.695138484	0.785313259	-17.0272013473	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00114 = R00097 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CO = O=CCC(O)CO	4	226.800489945	19.2146453945	433.109334565	373.981533923	314.853733281	255.725932632	196.598131914	137.47033051	78.3425222473	-39.913917332	-99.0493361651	-158.253054213	433.109334565	373.981533923	314.853733281	255.725932632	196.598131914	137.47033051	78.3425222473	-39.913917332	-99.0493361651	-158.253054213	-218.114721863	-282.814652191	-359.345846831	-433.915133399
R00078 + C00282 = R00115 + C00001	-27.1473450137	588.610091953	0.32237574767	-6.98976707976	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00078 = R00115 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CO = O=C(CO)CCO	4	174.715428043	-5.62265098519	408.272067735	349.144267093	290.016466451	230.888665799	171.760865054	112.633063385	53.5052524623	-64.7514796371	-123.889555547	-183.11962839	408.272067735	349.144267093	290.016466451	230.888665799	171.760865054	112.633063385	53.5052524623	-64.7514796371	-123.889555547	-183.11962839	-243.224858465	-309.252632827	-386.794480251	-459.766309039
R00052 + C00282 = R00083 + C00001	-29.9932474102	650.31509001	0.642101540698	-13.9220777103	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00052 = R00083 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)C(O)CO = CC(O)C(O)CO	4	236.420479161	23.8020359937	437.696652707	378.568852065	319.441051423	260.313250781	201.185450128	142.057649376	82.9298476348	-35.3258746416	-94.4547750808	-153.593559809	437.696652707	378.568852065	319.441051423	260.313250781	201.185450128	142.057649376	82.9298476348	-35.3258746416	-94.4547750808	-153.593559809	-212.829830688	-272.921336365	-336.41161614	-399.346708246
R00047 + C00282 = R00061 + C00001	-30.6759437004	665.117345109	0.535875103808	-11.6188707946	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00047 = R00061 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CO = CC(=O)C(C)O	4	251.22271432	30.8606337625	444.755288809	385.627488168	326.499687526	267.371886879	208.244086192	149.116285096	89.988479904	-28.2676218676	-87.3999713427	-146.573155472	444.755288809	385.627488168	326.499687526	267.371886879	208.244086192	149.116285096	89.988479904	-28.2676218676	-87.3999713427	-146.573155472	-206.144599221	-268.912184275	-341.320412935	-411.863187189
R00074 + C00282 = R00082 + C00001	-28.3087778331	613.792336416	0.458143247129	-9.93348479145	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00074 = R00082 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C=O = CCC(=O)C=O	4	199.897728222	6.38578733118	420.280398941	361.1525983	302.024797658	242.896997016	183.769196368	124.641395662	65.5135943797	-52.7420773787	-111.870518686	-171.004724223	420.280398941	361.1525983	302.024797658	242.896997016	183.769196368	124.641395662	65.5135943797	-52.7420773787	-111.870518686	-171.004724223	-230.19639871	-289.946046699	-354.044697627	-431.629139396
R00049 + C00282 = R00069 + C00001	-29.8223027149	646.60865858	0.30034487122	-6.51209251504	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00049 = R00069 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCO = O=C(O)CCCO	4	209.97916093	11.1932219962	447.832391845	388.665266294	329.153317133	266.898946457	197.17940967	130.843984053	70.4572048094	-47.9483096551	-107.077484537	-166.205422614	447.832391845	388.665266294	329.153317133	266.898946457	197.17940967	130.843984053	70.4572048094	-47.9483096551	-107.077484537	-166.205422614	-225.333236999	-284.461039015	-343.588839794	-402.716640449
R00114 + C00282 = R00070 + C00001	-25.4145972024	551.040567273	0.64325232537	-13.9470290813	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00114 = R00070 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CO = O=CC(O)CCO	4	137.145920844	-23.5380561141	390.356629	331.228828358	272.101027716	212.973227067	153.845426353	94.7176249853	35.5898170877	-82.6665823309	-141.801636081	-201.001704682	390.356629	331.228828358	272.101027716	212.973227067	153.845426353	94.7176249853	35.5898170877	-82.6665823309	-141.801636081	-201.001704682	-260.827015985	-325.176657993	-399.154281808	-467.965070953
R00072 + C00282 = R00096 + C00001	-29.7231198413	644.458170554	0.490866513988	-10.6429922996	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00072 = R00096 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C=O = CC(O)CC=O	4	230.563533811	21.0090914868	434.903757979	375.775957338	316.648156696	257.520356048	198.392555351	139.264754151	80.1369479296	-38.1192671532	-97.2526464456	-156.436100685	434.903757979	375.775957338	316.648156696	257.520356048	198.392555351	139.264754151	80.1369479296	-38.1192671532	-97.2526464456	-156.436100685	-216.107558701	-279.688571723	-356.391565859	-442.929967499
R00052 + C00282 = R00087 + C00001	-26.0080971435	563.90886267	0.355552532575	-7.70910778891	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00052 = R00087 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)C(O)CO = OCCC(O)CO	4	150.014246469	-17.4016629569	396.492964046	337.365163404	278.237362762	219.109562119	159.981761457	100.853960613	41.7261579449	-76.5296661989	-135.659492669	-194.807534032	396.492964046	337.365163404	278.237362762	219.109562119	159.981761457	100.853960613	41.7261579449	-76.5296661989	-135.659492669	-194.807534032	-254.136006053	-315.114840361	-385.172224957	-468.781657969
R00102 + C00282 = R00105 + C00001	-23.6019835786	511.739388051	0.526294961542	-11.4111536709	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00102 = R00105 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)O = CCCC(=O)O	4	83.1338143164	-49.2942835033	379.344598085	320.21089107	261.024312963	201.33591352	138.38991705	71.8406888715	10.1576698936	-108.455389709	-167.586530079	-226.714664786	379.344598085	320.21089107	261.024312963	201.33591352	138.38991705	71.8406888715	10.1576698936	-108.455389709	-167.586530079	-226.714664786	-285.842498835	-344.970302817	-404.098103793	-463.225904468
R00108 + C00282 = R00105 + C00001	-29.0875726812	630.678205251	0.367405635055	-7.96610734943	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00108 = R00105 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)O = CCCC(=O)O	4	189.676212428	1.51155260926	442.555076641	383.407300879	324.081898979	263.16823116	194.807294061	123.610498648	61.0583052767	-57.6591200517	-116.791217941	-175.919448408	442.555076641	383.407300879	324.081898979	263.16823116	194.807294061	123.610498648	61.0583052767	-57.6591200517	-116.791217941	-175.919448408	-235.047292033	-294.175096973	-353.302898045	-412.430698729
R00047 + C00282 = R00090 + C00001	-27.3946336705	593.971816975	0.522574714718	-11.3304910932	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00047 = R00090 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CO = CC(=O)CCO	4	180.07718374	-3.06584274717	410.828817003	351.701016361	292.573215719	233.445415073	174.317614381	115.189813242	56.0620076273	-62.1941407068	-121.32691347	-180.504329709	410.828817003	351.701016361	292.573215719	233.445415073	174.317614381	115.189813242	56.0620076273	-62.1941407068	-121.32691347	-180.504329709	-240.118018017	-303.30057563	-379.254306009	-465.55845858
R00072 + C00282 = R00064 + C00001	-25.4595471414	552.015174098	0.455007429076	-9.8654938276	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00072 = R00064 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C=O = CCC(O)C=O	4	138.120540297	-23.0732988245	390.821362014	331.693561372	272.56576073	213.437960083	154.310159391	95.182358242	36.0545525292	-82.2016065732	-141.334476964	-200.512843294	390.821362014	331.693561372	272.56576073	213.437960083	154.310159391	95.182358242	36.0545525292	-82.2016065732	-141.334476964	-200.512843294	-260.133532806	-323.217605318	-395.788504817	-465.350232113
R00083 + C00282 = R00111 + C00001	-29.5182369554	640.01588958	0.729828861455	-15.8241858657	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00083 = R00111 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CO = CC(O)C(C)O	4	226.121279736	18.8907570348	432.785371816	373.657571174	314.529770532	255.40196989	196.274169239	137.146368505	78.0185669371	-40.2371362136	-99.3658628858	-158.502920162	432.785371816	373.657571174	314.529770532	255.40196989	196.274169239	137.146368505	78.0185669371	-40.2371362136	-99.3658628858	-158.502920162	-217.722921946	-277.738051218	-343.432956682	-423.235098229
R00077 + C00282 = R00063 + C00001	-30.9702473482	671.498451516	0.421258400979	-9.13374571295	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00077 = R00063 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CO = CC(=O)CC=O	4	257.152689429	33.6884032596	448.304986971	389.177185331	330.049374702	270.921474198	211.792675462	152.65494669	93.4328764432	-26.4611036722	-85.8767239724	-145.0386317	448.304986971	389.177185331	330.049374702	270.921474198	211.792675462	152.65494669	93.4328764432	-26.4611036722	-85.8767239724	-145.0386317	-204.169906282	-263.298054962	-322.425890414	-381.553694536
R00086 + C00282 = R00067 + C00001	-26.9558967861	584.45910191	0.504759890636	-10.9442291866	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00086 = R00067 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CO = CCC(=O)CO	4	170.564494039	-7.60206647109	406.292544517	347.164743876	288.036943234	228.909142592	169.781341944	110.653541244	51.5257400177	-66.7299255844	-125.858310914	-184.991955467	406.292544517	347.164743876	288.036943234	228.909142592	169.781341944	110.653541244	51.5257400177	-66.7299255844	-125.858310914	-184.991955467	-244.177900461	-303.85920826	-366.70555752	-432.780979328
R00101 + C00282 = R00082 + C00001	-29.8757468459	647.7674369	0.564350980071	-12.2362861676	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00101 = R00082 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCO = CCC(=O)C=O	4	233.872829962	22.5871633235	436.481772518	377.353971877	318.226171235	259.098370593	199.970569947	140.842769263	81.7149681981	-36.5406796477	-95.6689035771	-154.800936329	436.481772518	377.353971877	318.226171235	259.098370593	199.970569947	140.842769263	81.7149681981	-36.5406796477	-95.6689035771	-154.800936329	-213.97098153	-273.513754731	-336.18705709	-411.076236049
R00097 + C00282 = R00096 + C00001	-28.9823434393	628.396619567	0.686172352392	-14.8776232532	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00097 = R00096 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CO = CC(O)CC=O	4	214.502013567	13.3499906995	427.244598091	368.116797449	308.988996808	249.861196166	190.733395521	131.605594854	72.4777939511	-45.7778360423	-104.905897683	-164.036308025	427.244598091	368.116797449	308.988996808	249.861196166	190.733395521	131.605594854	72.4777939511	-45.7778360423	-104.905897683	-164.036308025	-223.190176531	-282.575785643	-344.031557983	-415.712150427
R00061 + C00282 = R00060 + C00001	-25.4887048893	552.647373846	0.81723798726	-17.7193949017	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00061 = R00060 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(C)O = CCC(C)=O	4	138.752766908	-22.7718150756	391.122794119	331.994993477	272.867192836	213.739392194	154.611591548	95.4837908639	36.355989799	-81.8996580468	-141.027881976	-200.159914728	391.122794119	331.994993477	272.867192836	213.739392194	154.611591548	95.4837908639	36.355989799	-81.8996580468	-141.027881976	-200.159914728	-259.329959929	-318.87273313	-381.546035489	-456.435214448
R00069 + C00282 = R00105 + C00001	-27.622523704	598.912940076	0.289212310653	-6.27071578035	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00069 = R00105 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCCO = CCCC(=O)O	4	171.191929307	-7.30286752367	420.450387207	361.31725659	302.136401506	242.501412415	179.867673985	113.725488751	52.1382020409	-66.4628704268	-125.593900315	-184.722023972	420.450387207	361.31725659	302.136401506	242.501412415	179.867673985	113.725488751	52.1382020409	-66.4628704268	-125.593900315	-184.722023972	-243.849856916	-302.977660788	-362.105461753	-421.233262427
R00083 + C00282 = R00066 + C00001	-25.5649231657	554.299942325	0.466465939413	-10.1139378216	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00083 = R00066 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CO = CC(O)CCO	4	140.405332481	-21.9837722198	391.910842561	332.78304192	273.655241278	214.527440635	155.399639984	96.2718392502	37.1440376825	-81.1116654682	-140.24039214	-199.377449417	391.910842561	332.78304192	273.655241278	214.527440635	155.399639984	96.2718392502	37.1440376825	-81.1116654682	-140.24039214	-199.377449417	-258.5974512	-318.612580472	-384.307485936	-464.109627483
R00115 + C00282 = R00067 + C00001	-29.1696035374	632.456802379	0.439802478557	-9.53581933006	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00115 = R00067 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCO = CCC(=O)CO	4	218.562197585	15.2861311229	429.180736197	370.052935555	310.925134913	251.797334272	192.66953363	133.541732983	74.4139322886	-43.8416747599	-102.969527812	-162.097852408	429.180736197	370.052935555	310.925134913	251.797334272	192.66953363	133.541732983	74.4139322886	-43.8416747599	-102.969527812	-162.097852408	-221.230878007	-280.409509567	-339.934968826	-400.1347091
R00085 + C00282 = R00092 + C00001	-28.1583700444	610.531187221	0.768130527751	-16.6546445093	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00085 = R00092 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C=O = O=CCCC=O	4	196.636564171	4.83066778035	418.72530795	359.597507308	300.469706666	241.341906021	182.214105348	123.086304385	63.9585005323	-54.2974539656	-113.428465758	-172.588388614	418.72530795	359.597507308	300.469706666	241.341906021	182.214105348	123.086304385	63.9585005323	-54.2974539656	-113.428465758	-172.588388614	-232.0384126	-294.430343643	-377.537220192	-489.088794272
R00083 + C00282 = R00116 + C00001	-26.279039511	569.78344863	0.618059644739	-13.4008001203	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00083 = R00116 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CO = CCC(O)CO	4	155.888838786	-14.6003033124	399.294311469	340.166510827	281.038710185	221.910909543	162.783108892	103.655308158	44.5275065899	-73.7281965608	-132.856923233	-191.993980509	399.294311469	340.166510827	281.038710185	221.910909543	162.783108892	103.655308158	44.5275065899	-73.7281965608	-132.856923233	-191.993980509	-251.213982293	-311.229111565	-376.924017029	-456.726158576
R00070 + C00282 = R00064 + C00001	-28.6673517201	621.566953362	0.450026177728	-9.75749008688	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00070 = R00064 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCO = CCC(O)C=O	4	207.672348193	10.0931946649	423.987800458	364.859999817	305.732199175	246.604398533	187.476597891	128.348797237	69.2209964784	-49.0346176954	-108.162535518	-167.291507397	423.987800458	364.859999817	305.732199175	246.604398533	187.476597891	128.348797237	69.2209964784	-49.0346176954	-108.162535518	-167.291507397	-226.430963747	-285.669920668	-345.547169195	-406.009584718
R00115 + C00282 = R00090 + C00001	-31.8138451594	689.789381437	0.459554671	-9.96408735432	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00115 = R00090 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCO = CC(=O)CCO	4	275.894774911	42.6257590941	456.520367497	397.392566856	338.264766214	279.136965572	220.009164927	160.88136425	101.753563257	-16.5020767557	-75.630229474	-134.761550351	456.520367497	397.392566856	338.264766214	279.136965572	220.009164927	160.88136425	101.753563257	-16.5020767557	-75.630229474	-134.761550351	-193.924500367	-253.39860164	-315.555872577	-389.217699575
R00087 + C00282 = R00116 + C00001	-29.9607638267	649.610779329	0.536138634627	-11.624584683	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00087 = R00116 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)CO = CCC(O)CO	4	235.716174838	23.4661812479	437.360785739	378.232985098	319.105184456	259.977383814	200.849583173	141.721782531	82.5939818895	-35.6616193937	-94.7894200353	-153.917220677	437.360785739	378.232985098	319.105184456	259.977383814	200.849583173	141.721782531	82.5939818895	-35.6616193937	-94.7894200353	-153.917220677	-213.045021319	-272.17282196	-331.300622602	-390.428423243
R00087 + C00282 = R00066 + C00001	-29.4424930355	638.37360612	0.277785743179	-6.02296437289	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00087 = R00066 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)CO = CC(O)CCO	4	224.479001629	18.1076198625	432.002224354	372.874423712	313.746623071	254.618822429	195.491021787	136.363221146	77.2354205041	-41.0201807791	-100.147981421	-159.275782062	432.002224354	372.874423712	313.746623071	254.618822429	195.491021787	136.363221146	77.2354205041	-41.0201807791	-100.147981421	-159.275782062	-218.403582704	-277.531383346	-336.659183987	-395.786984629
R00090 + C00282 = R00060 + C00001	-28.5483126037	618.98594129	0.423403193356	-9.18024920852	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00090 = R00060 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCO = CCC(C)=O	4	205.091336799	8.86241288936	422.757017381	363.629216739	304.501416097	245.373615456	186.245814814	127.118014173	67.990213531	-50.2653877523	-109.393188394	-168.520989036	422.757017381	363.629216739	304.501416097	245.373615456	186.245814814	127.118014173	67.990213531	-50.2653877523	-109.393188394	-168.520989036	-227.648789677	-286.776590319	-345.90439096	-405.032191602
R00097 + C00282 = R00045 + C00001	-24.9202842766	540.322849699	0.627764366212	-13.6112183765	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00097 = R00045 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CO = O=CCCCO	4	126.428243699	-28.6488904693	385.245716922	326.11791628	266.990115639	207.862314997	148.734514353	89.606713685	30.4789127823	-87.7767172111	-146.904778852	-206.035189193	385.245716922	326.11791628	266.990115639	207.862314997	148.734514353	89.606713685	30.4789127823	-87.7767172111	-146.904778852	-206.035189193	-265.1890577	-324.574666812	-386.030439152	-457.711031595
R00067 + C00282 = R00060 + C00001	-31.3279310547	679.253767525	0.683086984433	-14.8107261508	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00067 = R00060 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CO = CCC(C)=O	4	265.359161302	37.6017436049	451.496351426	392.368550784	333.240750143	274.112949501	214.985148856	155.857348185	96.7295472432	-21.5260870038	-80.654187312	-139.784984235	451.496351426	392.368550784	333.240750143	274.112949501	214.985148856	155.857348185	96.7295472432	-21.5260870038	-80.654187312	-139.784984235	-198.942709293	-258.365979647	-320.125591967	-392.715479333
R00111 + C00282 = R00057 + C00001	-24.163590029	523.916167187	0.675179923759	-14.6392848661	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00111 = R00057 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(C)O = CCC(C)O	4	110.021562696	-36.4725847073	377.422019784	318.294219142	259.166418501	200.038617859	140.910817218	81.7830165759	22.6552159343	-95.6003853489	-154.728185991	-213.855986632	377.422019784	318.294219142	259.166418501	200.038617859	140.910817218	81.7830165759	22.6552159343	-95.6003853489	-154.728185991	-213.855986632	-272.983787274	-332.111587915	-391.239388557	-450.367189199
R00070 + C00282 = R00045 + C00001	-29.2060433735	633.246892726	0.366560778775	-7.94778913359	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00070 = R00045 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCO = O=CCCCO	4	219.352284616	15.6628922334	429.557503681	370.42970304	311.301902398	252.174101756	193.046301108	133.918500404	74.790699136	-43.4649710182	-102.593397742	-161.72745753	429.557503681	370.42970304	311.301902398	252.174101756	193.046301108	133.918500404	74.790699136	-43.4649710182	-102.593397742	-161.72745753	-220.917682384	-280.653579816	-344.66292298	-422.102012847
R00064 + C00282 = R00080 + C00001	-28.0692266562	608.59837582	0.405504282116	-8.79216412011	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00064 = R00080 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C=O = CCCC=O	4	194.703768387	3.90899427227	417.803604418	358.675803777	299.548003135	240.420202493	181.292401846	122.164601154	63.036800003	-55.2188572606	-114.347166804	-173.480055354	417.803604418	358.675803777	299.548003135	240.420202493	181.292401846	122.164601154	63.036800003	-55.2188572606	-114.347166804	-173.480055354	-232.6586245	-292.283365653	-355.543260931	-431.647735917
R00096 + C00282 = R00080 + C00001	-23.8909120532	518.003949682	0.867303215493	-18.8049116836	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00096 = R00080 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC=O = CCCC=O	4	104.109345191	-39.2918863088	374.602718183	315.474917541	256.347116899	197.219316258	138.091515616	78.9637149744	19.8359143328	-98.4196869504	-157.547487592	-216.675288234	374.602718183	315.474917541	256.347116899	197.219316258	138.091515616	78.9637149744	19.8359143328	-98.4196869504	-157.547487592	-216.675288234	-275.803088875	-334.930889517	-394.058690159	-453.1864908
R00066 + C00282 = R00057 + C00001	-28.1299952297	609.915963071	0.226461277209	-4.91014473552	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00066 = R00057 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCO = CCC(C)O	4	196.02135858	4.53730067951	418.431905171	359.304104529	300.176303888	241.048503246	181.920702604	122.792901963	63.6651013211	-54.5904999621	-113.718300604	-172.846101245	418.431905171	359.304104529	300.176303888	241.048503246	181.920702604	122.792901963	63.6651013211	-54.5904999621	-113.718300604	-172.846101245	-231.973901887	-291.101702529	-350.22950317	-409.357303812
R00087 + C00282 = R00112 + C00001	-26.7418652018	579.818458399	0.394992370184	-8.56424431996	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00087 = R00112 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)CO = OCCCCO	4	165.923853908	-9.81500335029	404.079601141	344.951800499	285.823999858	226.696199216	167.568398575	108.440597933	49.3127972913	-68.9428039919	-128.070604634	-187.198405275	404.079601141	344.951800499	285.823999858	226.696199216	167.568398575	108.440597933	49.3127972913	-68.9428039919	-128.070604634	-187.198405275	-246.326205917	-305.454006558	-364.5818072	-423.709607842
R00116 + C00282 = R00057 + C00001	-27.7108121727	600.827215069	0.525203131766	-11.3874805631	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00116 = R00057 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CO = CCC(C)O	4	186.932610578	0.203237905983	414.097842397	354.970041756	295.842241114	236.714440472	177.586639831	118.458839189	59.3310385476	-58.9245627356	-118.052363377	-177.180164019	414.097842397	354.970041756	295.842241114	236.714440472	177.586639831	118.458839189	59.3310385476	-58.9245627356	-118.052363377	-177.180164019	-236.307964661	-295.435765302	-354.563565944	-413.691366585
R00116 + C00282 = R00075 + C00001	-24.0520466201	521.497677419	0.623247544017	-13.5132844118	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00116 = R00075 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CO = CCCCO	4	107.603072928	-37.6258663771	376.268738114	317.140937473	258.013136831	198.885336189	139.757535548	80.6297349061	21.5019342645	-96.7536670187	-155.88146766	-215.009268302	376.268738114	317.140937473	258.013136831	198.885336189	139.757535548	80.6297349061	21.5019342645	-96.7536670187	-155.88146766	-215.009268302	-274.137068944	-333.264869585	-392.392670227	-451.520470868
R00045 + C00282 = R00080 + C00001	-27.4040540863	594.176070903	0.503605047423	-10.9191898186	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00045 = R00080 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCO = CCCC=O	4	180.281466412	-2.96842845828	410.926176033	351.798375391	292.67057475	233.542774108	174.414973467	115.287172825	56.1593721833	-62.0962290999	-121.224029742	-180.351830383	410.926176033	351.798375391	292.67057475	233.542774108	174.414973467	115.287172825	56.1593721833	-62.0962290999	-121.224029742	-180.351830383	-239.479631025	-298.607431666	-357.735232308	-416.86303295
R00066 + C00282 = R00075 + C00001	-24.5069635512	531.361209066	0.303582070585	-6.5822816335	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00066 = R00075 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCO = CCCCO	4	117.466604575	-32.9223400699	380.972264421	321.84446378	262.716663138	203.588862497	144.461061855	85.3332612133	26.2054605717	-92.0501407115	-151.177941353	-210.305741995	380.972264421	321.84446378	262.716663138	203.588862497	144.461061855	85.3332612133	26.2054605717	-92.0501407115	-151.177941353	-210.305741995	-269.433542636	-328.561343278	-387.68914392	-446.816944561
R00057 + C00282 = R00091 + C00001	-23.8264483009	516.606243382	0.409400472158	-8.87664150731	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00057 = R00091 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(C)O = CCCC	4	102.711638891	-39.9583969043	373.936207587	314.808406945	255.680606304	196.552805662	137.425005021	78.2972043789	19.1694037373	-99.0861975459	-158.213998188	-217.341798829	373.936207587	314.808406945	255.680606304	196.552805662	137.425005021	78.2972043789	19.1694037373	-99.0861975459	-158.213998188	-217.341798829	-276.469599471	-335.597400112	-394.725200754	-453.853001396
R00112 + C00282 = R00075 + C00001	-27.26916787	591.251461216	0.446235764901	-9.67530616648	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00112 = R00075 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCCO = CCCCO	4	177.356856725	-4.36305860632	409.531545885	350.403745243	291.275944602	232.14814396	173.020343319	113.892542677	54.7647420353	-63.4908592479	-122.61865989	-181.746460531	409.531545885	350.403745243	291.275944602	232.14814396	173.020343319	113.892542677	54.7647420353	-63.4908592479	-122.61865989	-181.746460531	-240.874261173	-300.002061814	-359.129862456	-418.257663098
R00075 + C00282 = R00091 + C00001	-27.2787084959	591.458321543	0.433327025059	-9.39541822361	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00075 = R00091 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCCO = CCCC	4	177.563717052	-4.26441513613	409.630189355	350.502388714	291.374588072	232.24678743	173.118986789	113.991186147	54.8633855055	-63.3922157778	-122.520016419	-181.647817061	409.630189355	350.502388714	291.374588072	232.24678743	173.118986789	113.991186147	54.8633855055	-63.3922157778	-122.520016419	-181.647817061	-240.775617703	-299.903418344	-359.031218986	-418.159019627
R00155 + C00282 = R00164 + C00001	-32.1392314189	696.844422586	0.88105375311	-19.1030515275	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00155 = R00164 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)C(=O)O = O=C(O)C(=O)CC(=O)C(=O)O	4	271.191278718	40.3828486571	465.524045023	405.42364119	341.012008647	277.267184623	217.389991316	158.187690748	99.0946574138	-15.3628113127	-63.3582767147	-122.339853151	465.524045023	405.42364119	341.012008647	277.267184623	217.389991316	158.187690748	99.0946574138	-15.3628113127	-63.3582767147	-122.339853151	-203.417236082	-291.169002077	-379.764286585	-468.446320758
R00258 + C00282 = R00278 + C00001	-29.8218235137	646.598268514	0.87625200868	-18.9989398647	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00258 = R00278 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)C(=O)O = O=C(O)CC(=O)C(=O)C(=O)O	4	212.890467292	12.5815083169	446.254758522	386.421748924	322.601013261	253.674518149	190.613295424	130.951779715	71.7637761554	-47.0266613883	-110.212251633	-187.209130563	446.254758522	386.421748924	322.601013261	253.674518149	190.613295424	130.951779715	71.7637761554	-47.0266613883	-110.212251633	-187.209130563	-277.995145489	-369.07014004	-458.138172364	-546.869645287
R00141 + C00282 = R00208 + C00001	-29.8776836388	647.80943054	0.714613058531	-15.4942760655	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00141 = R00208 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)C(=O)O = O=C(O)CC(O)C(=O)C(=O)O	4	213.224246636	12.740674423	447.283252667	387.752745751	325.40545968	256.252451597	191.187856945	131.108100412	71.8789305891	-46.3906971647	-105.544069351	-164.923340432	447.283252667	387.752745751	325.40545968	256.252451597	191.187856945	131.108100412	71.8789305891	-46.3906971647	-105.544069351	-164.923340432	-226.28649386	-296.296534614	-369.277875796	-432.511331925
R00141 + C00282 = R00153 + C00001	-30.0376352219	651.277508763	0.817632066801	-17.7279393539	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00141 = R00153 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)C(=O)O = O=C(O)C(=O)CC(O)C(=O)O	4	226.445148937	19.0451973874	443.830650398	384.290553847	322.293577587	257.601574011	196.674943724	137.3259957	78.1755437797	-40.0856116889	-99.241218187	-158.643595506	443.830650398	384.290553847	322.293577587	257.601574011	196.674943724	137.3259957	78.1755437797	-40.0856116889	-99.241218187	-158.643595506	-220.235629739	-292.334661781	-377.088612894	-465.311004566
R00270 + C00282 = R00286 + C00001	-31.4754545528	682.452379386	1.01070315475	-21.9141163366	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00270 = R00286 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)C(=O)O = O=C(O)CC(=O)C(O)C(=O)O	4	248.158287385	29.3993303245	463.689042733	404.266677239	342.4866943	272.998852094	207.805229481	147.787152978	88.5635568252	-29.9974769495	-91.571393964	-164.756348378	463.689042733	404.266677239	342.4866943	272.998852094	207.805229481	147.787152978	88.5635568252	-29.9974769495	-91.571393964	-164.756348378	-256.658186919	-347.429568921	-433.967434455	-522.260264941
R00250 + C00282 = R00331 + C00001	-32.2755512411	699.800115787	0.766607390288	-16.6216197667	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00250 = R00331 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(=O)CO = CC(=O)C(=O)C(=O)C(=O)O	4	282.653506583	45.8487296651	462.954068069	403.496684087	342.91135863	282.59532282	223.257377074	164.106930903	104.976840066	-13.2799075528	-72.4158450049	-131.624708937	462.954068069	403.496684087	342.91135863	282.59532282	223.257377074	164.106930903	104.976840066	-13.2799075528	-72.4158450049	-131.624708937	-191.536176594	-256.635053184	-335.684513111	-422.852417581
R00277 + C00282 = R00221 + C00001	-31.5850706533	684.82908116	0.505993968631	-10.9709865281	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00277 = R00221 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)C(=O)O = O=C(O)CC(O)C(O)C(=O)O	4	249.655641873	30.1133591814	465.272641066	405.970317989	345.193623725	277.053246571	209.288278	148.560070045	89.2587517147	-29.0171459304	-88.154651692	-147.377425168	465.272641066	405.970317989	345.193623725	277.053246571	209.288278	148.560070045	89.2587517147	-29.0171459304	-88.154651692	-147.377425168	-207.421853168	-273.44159764	-354.258077247	-441.992344912
R00277 + C00282 = R00260 + C00001	-30.0550510481	651.655119578	0.45022665644	-9.76183687652	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00277 = R00260 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)C(=O)O = O=C(O)C(O)CC(O)C(=O)O	4	227.710951587	19.6488083736	443.582363718	384.34436254	324.193171792	260.174142408	197.599895737	137.962812211	78.7820531241	-39.4808171934	-98.6215992053	-157.878263884	443.582363718	384.34436254	324.193171792	260.174142408	197.599895737	137.962812211	78.7820531241	-39.4808171934	-98.6215992053	-157.878263884	-218.254059653	-286.97872935	-376.83825036	-470.317822926
R00310 + C00282 = R00124 + C00001	-31.5545983346	684.16837882	0.686273195329	-14.8798097346	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00310 = R00124 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C(=O)O = O=CC(=O)CC(=O)C(=O)O	4	285.424015308	47.1698751878	444.159248774	384.795998812	324.012194142	261.590058796	201.654815288	145.006282648	96.5792943435	-9.94229507004	-69.3967321224	-133.070119017	444.159248774	384.795998812	324.012194142	261.590058796	201.654815288	145.006282648	96.5792943435	-9.94229507004	-69.3967321224	-133.070119017	-209.976944055	-296.576503575	-385.038950265	-473.70749909
R00233 + C00282 = R00129 + C00001	-31.7870395668	689.20818124	0.798572818639	-17.3146957819	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00233 = R00129 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C(=O)O = O=CC(=O)C(=O)CC(=O)O	4	258.102486644	34.1413238106	466.14185077	406.744469733	345.37070703	278.263174731	213.804920064	153.774492267	94.4299457504	-32.7552271451	-111.08626755	-185.219273834	466.14185077	406.744469733	345.37070703	278.263174731	213.804920064	153.774492267	94.4299457504	-32.7552271451	-111.08626755	-185.219273834	-257.396664423	-340.844039913	-428.851718168	-517.472768329
R00289 + C00282 = R00205 + C00001	-30.8068376806	667.955394932	0.785255646964	-17.0259522003	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00289 = R00205 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)C(=O)O = O=CCC(=O)C(=O)C(=O)O	4	275.197242624	42.2931336636	434.682880164	375.352753663	314.9817903	254.202095702	196.430688119	146.429760487	98.4785073727	-16.525415268	-76.0359266485	-138.73228918	434.682880164	375.352753663	314.9817903	254.202095702	196.430688119	146.429760487	98.4785073727	-16.525415268	-76.0359266485	-138.73228918	-213.680169831	-299.639995859	-388.023604071	-476.684085221
R00273 + C00282 = R00280 + C00001	-30.8876134727	669.706779695	0.568692218944	-12.3304131254	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00273 = R00280 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)CO = CC(O)C(=O)C(=O)C(=O)O	4	251.673072759	31.0753918066	449.077545109	389.680404641	329.035878814	268.057534568	208.512094884	149.337186512	90.2045296949	-28.0610494972	-87.2744600178	-147.227469321	449.077545109	389.680404641	329.035878814	268.057534568	208.512094884	149.337186512	90.2045296949	-28.0610494972	-87.2744600178	-147.227469321	-212.517574122	-290.80871976	-370.056240402	-436.377157098
R00269 + C00282 = R00317 + C00001	-30.7324599736	666.34273377	0.904358887657	-19.6083546202	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00269 = R00317 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)CO = CC(=O)C(O)C(=O)C(=O)O	4	248.309915761	29.4716358718	447.478942523	388.147196537	327.72592354	266.590329286	206.923160415	147.732154907	88.5981208493	-29.6387223868	-88.7128860573	-148.409582386	447.478942523	388.147196537	327.72592354	266.590329286	206.923160415	147.732154907	88.5981208493	-29.6387223868	-88.7128860573	-148.409582386	-208.544353478	-267.912987369	-327.068168906	-386.198745073
R00335 + C00282 = R00125 + C00001	-32.111778954	696.24919687	0.798240329588	-17.3074867381	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00335 = R00125 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)C(=O)O = CC(=O)C(=O)C(O)C(=O)O	4	277.794992623	43.5318974146	463.044908376	403.849800969	344.153290725	282.990739773	222.615446422	163.281334617	103.991730111	-24.111731117	-102.066821734	-172.63458868	463.044908376	403.849800969	344.153290725	282.990739773	222.615446422	163.281334617	103.991730111	-24.111731117	-102.066821734	-172.63458868	-234.011579127	-293.447836402	-352.611417317	-411.742876998
R00133 + C00282 = R00329 + C00001	-29.1681723821	632.425771997	0.568984959732	-12.3367603456	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00133 = R00329 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)CO = CC(O)C(=O)C(O)C(=O)O	4	214.087975283	13.1525522938	431.510621758	372.336427553	312.793459556	251.740168426	190.920047886	131.479612501	72.3147986494	-46.2812033827	-108.073955916	-179.246653384	431.510621758	372.336427553	312.793459556	251.740168426	190.920047886	131.479612501	72.3147986494	-46.2812033827	-108.073955916	-179.246653384	-251.493761371	-315.998963569	-390.751666435	-476.613216496
R00251 + C00282 = R00123 + C00001	-30.4316366548	659.82026753	0.670008822527	-14.527164791	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00251 = R00123 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C(=O)O = O=CC(=O)CC(O)C(=O)O	4	240.900326643	25.9382972474	444.85146085	385.657599108	325.954532499	264.481597889	203.642570032	144.228091503	85.0696217879	-33.1942184845	-92.3663155784	-151.955913702	444.85146085	385.657599108	325.954532499	264.481597889	203.642570032	144.228091503	85.0696217879	-33.1942184845	-92.3663155784	-151.955913702	-216.831948193	-312.61656097	-423.606282887	-522.879465999
R00180 + C00282 = R00294 + C00001	-29.5263909212	640.192684274	0.728034327016	-15.7852766802	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00180 = R00294 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)CO = CC(=O)C(O)C(O)C(=O)O	4	221.864333239	16.8607884035	435.185165951	376.017801794	316.530337363	255.591825185	194.649422178	135.160251447	75.9926738423	-42.2680914654	-101.402694975	-160.597290991	435.185165951	376.017801794	316.530337363	255.591825185	194.649422178	135.160251447	75.9926738423	-42.2680914654	-101.402694975	-160.597290991	-220.321726718	-282.733902269	-353.513232629	-437.121622497
R00335 + C00282 = R00252 + C00001	-31.6511104405	686.260959127	0.845482381945	-18.3317912794	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00335 = R00252 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)C(=O)O = O=C(O)CC(=O)C(=O)CO	4	254.493495968	32.4203395632	465.268327693	405.958060361	345.218279746	278.80842944	212.880607602	152.361079851	92.9346726812	-35.6243678484	-116.742072539	-197.501372185	465.268327693	405.958060361	345.218279746	278.80842944	212.880607602	152.361079851	92.9346726812	-35.6243678484	-116.742072539	-197.501372185	-273.113551477	-355.850218742	-436.187994737	-502.900442064
R00286 + C00282 = R00275 + C00001	-28.2725273098	613.006350757	0.492455770434	-10.6774506377	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00286 = R00275 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)C(=O)O = O=C(O)CC(=O)CC(=O)O	4	176.94586178	-4.55904576438	431.484735228	372.155409514	311.188039351	242.713196821	174.635094337	113.887771991	54.5868837562	-63.6957390865	-122.895157108	-182.731459491	431.484735228	372.155409514	311.188039351	242.713196821	174.635094337	113.887771991	54.5868837562	-63.6957390865	-122.895157108	-182.731459491	-248.323161128	-339.420608698	-452.92736242	-570.676545698
R00273 + C00282 = R00156 + C00001	-28.9898058866	628.558420725	0.778938519708	-16.8889839309	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00273 = R00156 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)C(O)CO = O=C(O)C(=O)C(=O)CCO	4	210.229082649	11.3123997331	429.608254949	370.194772646	309.451092687	248.333494788	188.753520642	129.574640717	70.4415805271	-47.8240709406	-107.037735162	-166.993275076	429.608254949	370.194772646	309.451092687	248.333494788	188.753520642	129.574640717	70.4415805271	-47.8240709406	-107.037735162	-166.993275076	-232.308448296	-310.828625327	-391.259548612	-458.814517481
R00153 + C00282 = R00167 + C00001	-27.7748383589	602.21543404	0.711596355809	-15.4288677665	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00153 = R00167 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)C(=O)O = O=C(O)CCC(=O)C(=O)O	4	166.154674417	-9.70493422132	426.327245254	366.903126679	305.253793603	236.292965967	169.342313411	108.730252075	49.4393414016	-68.8343840202	-127.962349594	-187.090166729	426.327245254	366.903126679	305.253793603	236.292965967	169.342313411	108.730252075	49.4393414016	-68.8343840202	-127.962349594	-187.090166729	-246.21796902	-305.345769827	-364.473570485	-423.601371128
R00269 + C00282 = R00186 + C00001	-30.2215660936	655.26550712	0.940962231927	-20.4019901609	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00269 = R00186 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(=O)CO = O=C(CO)CC(=O)C(=O)O	4	234.438748371	22.8570273255	443.220901787	383.777195831	322.57641381	259.936623381	199.788083976	140.543459967	81.4576488444	-32.1805837167	-79.503748264	-137.148348077	443.220901787	383.777195831	322.57641381	259.936623381	199.788083976	140.543459967	81.4576488444	-32.1805837167	-79.503748264	-137.148348077	-215.64614338	-302.858949905	-391.394786551	-480.070814999
R00320 + C00282 = R00177 + C00001	-31.3529321205	679.795841883	0.532343064861	-11.5422889495	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00320 = R00177 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C(=O)O = O=CC(O)C(=O)CC(=O)O	4	248.485731332	29.5554753316	460.786534108	401.480360625	340.77262005	274.422845447	208.43227419	147.899734411	88.6234928571	-29.1031136216	-87.6073306738	-147.280724022	460.786534108	401.480360625	340.77262005	274.422845447	208.43227419	147.899734411	88.6234928571	-29.1031136216	-87.6073306738	-147.280724022	-208.591772501	-275.87490986	-357.092028139	-444.723763666
R00251 + C00282 = R00244 + C00001	-28.8500064207	625.527281713	0.77673208702	-16.8411439479	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00251 = R00244 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C(=O)O = O=CC(=O)C(O)CC(=O)O	4	194.19382405	3.66582208076	434.984435586	375.704489909	315.206058861	249.294448919	182.871084952	122.123895023	62.8126356521	-55.4680848053	-114.638720786	-174.212190799	434.984435586	375.704489909	315.206058861	249.294448919	182.871084952	122.123895023	62.8126356521	-55.4680848053	-114.638720786	-174.212190799	-238.928815709	-333.297037617	-437.759965094	-530.877445488
R00312 + C00282 = R00160 + C00001	-27.9684101493	606.412467278	0.755844609154	-16.3882606075	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00312 = R00160 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)C(=O)O = O=CCC(O)C(=O)C(=O)O	4	188.378953977	0.892941601319	418.903893413	359.580787431	299.193746375	238.038513192	178.350292497	119.156342793	60.0217724407	-58.2384816313	-117.401787474	-176.879404525	418.903893413	359.580787431	299.193746375	238.038513192	178.350292497	119.156342793	60.0217724407	-58.2384816313	-117.401787474	-176.879404525	-239.071448721	-312.533205009	-386.523991697	-447.465486942
R00320 + C00282 = R00345 + C00001	-30.5975696607	663.418035262	0.698801770813	-15.1514549351	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00320 = R00345 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C(=O)O = O=CCC(=O)C(O)C(=O)O	4	246.848409115	28.7747014268	442.76663573	383.577071881	323.926358854	262.91347717	202.624756271	143.357934059	84.6137372757	-18.8928703765	-70.1397968328	-132.657984119	442.76663573	383.577071881	323.926358854	262.91347717	202.624756271	143.357934059	84.6137372757	-18.8928703765	-70.1397968328	-132.657984119	-210.553599946	-300.627473376	-393.470063435	-483.195701988
R00312 + C00282 = R00303 + C00001	-28.9034923032	626.686965292	0.792349076063	-17.179752284	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00312 = R00303 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)C(=O)O = O=CC(O)CC(=O)C(=O)O	4	205.992815756	9.2922923832	429.952661106	370.532092432	309.45924861	246.944645061	186.810805884	127.561901863	68.4217057018	-49.8393749427	-109.004563968	-168.50100205	429.952661106	370.532092432	309.45924861	246.944645061	186.810805884	127.561901863	68.4217057018	-49.8393749427	-109.004563968	-168.50100205	-230.885595453	-306.571101087	-398.542039875	-490.421915525
R00208 + C00282 = R00167 + C00001	-27.9326173535	605.636406089	0.199962926897	-4.33560617914	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00208 = R00167 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)C(=O)O = O=C(O)CCC(=O)C(=O)O	4	179.328470544	-3.42287431952	422.852179923	363.418471712	302.119448448	237.619625319	174.806937127	114.925684301	55.7134915296	-62.551761607	-121.681961492	-180.832884866	422.852179923	363.418471712	302.119448448	237.619625319	174.806937127	114.925684301	55.7134915296	-62.551761607	-121.681961492	-180.832884866	-240.189567961	-301.406360056	-372.306770646	-456.423506831
R00122 + C00282 = R00253 + C00001	-30.4009552591	659.155031976	0.849951345691	-18.4286875747	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00122 = R00253 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)CO = CC(O)C(O)C(=O)C(=O)O	4	240.5304299	25.761908189	444.369743676	385.094599337	324.881721637	263.308502632	203.274500305	144.030733599	84.8910008466	-33.366976069	-92.5044152215	-151.72713481	444.369743676	385.094599337	324.881721637	263.308502632	203.274500305	144.030733599	84.8910008466	-33.366976069	-92.5044152215	-151.72713481	-211.686592476	-274.320353553	-336.16346402	-395.762946777
R00207 + C00282 = R00246 + C00001	-33.101555142	717.709573667	0.522925681101	-11.3381007639	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00207 = R00246 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(=O)CO = CC(=O)C(=O)C(=O)C=O	4	303.814919225	55.9397664882	469.834467008	410.706666366	351.578865724	292.451065074	233.323264346	174.19546284	115.067653555	-3.18889837804	-62.3253380679	-121.539210986	469.834467008	410.706666366	351.578865724	292.451065074	233.323264346	174.19546284	115.067653555	-3.18889837804	-62.3253380679	-121.539210986	-181.497413878	-246.869033784	-326.27275329	-413.523763171
R00221 + C00282 = R00163 + C00001	-31.0238731515	672.661168864	0.842664488396	-18.2706935711	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00221 = R00163 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)C(=O)O = O=C(O)CC(O)CC(=O)O	4	235.720294602	23.4681457998	460.405895116	401.161110876	340.923552163	274.596439448	204.100840719	142.083475258	82.629045251	-35.6634051451	-94.7959450058	-153.967778105	460.405895116	401.161110876	340.923552163	274.596439448	204.100840719	142.083475258	82.629045251	-35.6634051451	-94.7959450058	-153.967778105	-213.527476417	-276.324403666	-351.484211855	-437.519561623
R00122 + C00282 = R00134 + C00001	-30.8474181334	668.835262339	0.789023472065	-17.1076463725	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00122 = R00134 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)CO = O=C(O)C(=O)CC(O)CO	4	247.2544495	28.9683259519	450.524728671	391.180843813	330.423909634	267.324670564	206.588508684	147.248292065	88.0985406789	-30.1618349746	-89.3110401168	-148.650731875	450.524728671	391.180843813	330.423909634	267.324670564	206.588508684	147.248292065	88.0985406789	-30.1618349746	-89.3110401168	-148.650731875	-209.724779674	-280.128040401	-363.952090167	-452.037823263
R00147 + C00282 = R00131 + C00001	-30.1179053394	653.017929463	0.80104891948	-17.368382724	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00147 = R00131 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C(=O)O = O=CC(O)CC(O)C(=O)O	4	233.211708356	22.2719006997	442.073240982	382.895422577	323.311024221	261.8276285	200.226208545	140.589736707	81.4055766736	-36.858273946	-96.0041602027	-155.311224617	442.073240982	382.895422577	323.311024221	261.8276285	200.226208545	140.589736707	81.4055766736	-36.858273946	-96.0041602027	-155.311224617	-216.136475762	-286.758934313	-376.286149262	-467.990087865
R00260 + C00282 = R00268 + C00001	-28.2737152507	613.032107751	0.282573862097	-6.12678060638	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00260 = R00268 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)C(=O)O = O=C(O)CCC(O)C(=O)O	4	175.79413527	-5.10825837196	432.123823805	372.86397155	312.472411203	245.263692764	175.159335682	113.467702424	54.0490314827	-64.2391119083	-123.368217811	-182.506143937	432.123823805	372.86397155	312.472411203	245.263692764	175.159335682	113.467702424	54.0490314827	-64.2391119083	-123.368217811	-182.506143937	-241.734472902	-301.826474769	-367.94324154	-448.233286405
R00221 + C00282 = R00268 + C00001	-26.7736614604	580.507866467	0.510861909538	-11.076533466	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00221 = R00268 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)C(=O)O = O=C(O)CCC(O)C(=O)O	4	154.499165282	-15.2629833869	410.74337225	351.547841895	291.781785063	228.694414393	163.780779211	103.180270382	43.882158685	-74.3929573784	-133.525339532	-192.697156861	410.74337225	351.547841895	291.781785063	228.694414393	163.780779211	103.180270382	43.882158685	-74.3929573784	-133.525339532	-192.697156861	-252.256853595	-315.053780686	-390.21358886	-476.248938626
R00133 + C00282 = R00120 + C00001	-32.7675038212	710.466656226	0.802162589375	-17.392529371	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00133 = R00120 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)CO = O=C(O)CC(=O)C(O)CO	4	278.5334175	43.8840228961	475.833588243	416.585506316	356.348968835	291.037858878	223.705976361	162.452034369	103.070839685	-15.5772971453	-77.6224389335	-151.176715345	475.833588243	416.585506316	356.348968835	291.037858878	223.705976361	162.452034369	103.070839685	-15.5772971453	-77.6224389335	-151.176715345	-237.781892026	-327.58365719	-417.126669198	-506.09172383
R00147 + C00282 = R00227 + C00001	-28.7831336555	624.077343075	0.672626341034	-14.5839179576	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00147 = R00227 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C(=O)O = O=CCC(O)C(O)C(=O)O	4	205.453393412	9.03506330161	427.654903108	368.485351585	308.977672417	247.927757087	186.855569445	127.338114999	68.1673626237	-50.0947842696	-109.238745841	-168.526737788	427.654903108	368.485351585	308.977672417	247.927757087	186.855569445	127.338114999	68.1673626237	-50.0947842696	-109.238745841	-168.526737788	-229.165172114	-298.238839657	-382.52196412	-471.118472066
R00125 + C00282 = R00265 + C00001	-31.9432967187	692.59615662	0.506158822414	-10.9745608955	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00125 = R00265 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C(=O)O = CC(=O)C(=O)CC(=O)O	4	260.065174055	35.0772514477	467.639150243	408.37456039	347.996614581	282.196165501	214.820561805	153.653535659	94.2832073609	-24.5816715687	-88.0871734322	-165.261404953	467.639150243	408.37456039	347.996614581	282.196165501	214.820561805	153.653535659	94.2832073609	-24.5816715687	-88.0871734322	-165.261404953	-255.454085446	-347.564010515	-436.96053054	-525.730156007
R00133 + C00282 = R00222 + C00001	-30.3909982756	658.939144162	0.562616145084	-12.1986713884	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00133 = R00222 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)C(O)CO = O=C(O)C(O)C(=O)CCO	4	240.600345756	25.7952482823	444.157020079	384.982825875	325.439857875	264.386566563	203.566442845	144.125974165	84.9608270567	-33.671813195	-95.795784696	-170.099197594	444.157020079	384.982825875	325.439857875	264.386566563	203.566442845	144.125974165	84.9608270567	-33.671813195	-95.795784696	-170.099197594	-261.650169706	-362.529773831	-469.440116355	-585.188397864
R00317 + C00282 = R00236 + C00001	-29.7982111398	646.086303844	0.601813346537	-13.0485470703	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00317 = R00236 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C(=O)O = CC(=O)CC(=O)C(=O)O	4	224.376550463	18.0587649728	439.303889499	379.922353039	318.94378133	255.707144284	195.057990605	135.740416779	76.648245609	-36.9066476013	-84.1383664673	-141.174046499	439.303889499	379.922353039	318.94378133	255.707144284	195.057990605	135.740416779	76.648245609	-36.9066476013	-84.1383664673	-141.174046499	-218.660153623	-305.63164668	-394.140054323	-482.813302435
R00323 + C00282 = R00189 + C00001	-29.2987298947	635.256526512	0.615759875423	-13.3509364064	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00323 = R00189 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)CO = CC(O)C(O)C(O)C(=O)O	4	216.042031339	14.0843639813	433.296243891	374.1379545	314.723680076	253.844337808	192.1926582	132.422012807	73.2197511005	-45.0444177788	-104.174529055	-163.324667886	433.296243891	374.1379545	314.723680076	253.844337808	192.1926582	132.422012807	73.2197511005	-45.0444177788	-104.174529055	-163.324667886	-222.673982353	-283.847984942	-354.744651587	-438.906770813
R00122 + C00282 = R00291 + C00001	-26.7902010656	580.866479014	0.718207737813	-15.5722160817	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00122 = R00291 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)C(O)CO = O=C(O)C(=O)C(O)CCO	4	162.241846133	-11.5708065504	407.03714279	347.761998451	287.549120751	225.975901737	165.941899309	106.698131578	47.5583885787	-70.7007154652	-129.848395362	-189.172943971	407.03714279	347.761998451	287.549120751	225.975901737	165.941899309	106.698131578	47.5583885787	-70.7007154652	-129.848395362	-189.172943971	-250.096544374	-319.085005563	-393.733951005	-458.589359279
R00147 + C00282 = R00342 + C00001	-30.4290932111	659.765120459	0.481264341448	-10.4347975146	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00147 = R00342 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C(=O)O = O=CC(O)C(O)CC(=O)O	4	227.842909062	19.7117336501	451.625608471	392.395287707	332.311445403	267.495132314	199.844867633	138.290081652	78.8695139628	-39.4199170385	-98.5565549345	-157.769236996	451.625608471	392.395287707	332.311445403	267.495132314	199.844867633	138.290081652	78.8695139628	-39.4199170385	-98.5565549345	-157.769236996	-217.697727779	-282.295662125	-359.249374471	-445.662764933
R00180 + C00282 = R00152 + C00001	-28.9709487304	628.14955892	0.353738036602	-7.66976579652	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00180 = R00152 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)CO = O=C(CO)CC(O)C(=O)O	4	208.638884942	10.5540976344	430.06012348	370.884301567	311.318477831	249.94162314	188.473992158	128.868177414	69.6874782212	-48.5765996362	-107.728048607	-167.08962919	430.06012348	370.884301567	311.318477831	249.94162314	188.473992158	128.868177414	69.6874782212	-48.5765996362	-107.728048607	-167.08962919	-228.362383018	-299.991782796	-387.999938932	-479.592544721
R00280 + C00282 = R00137 + C00001	-27.457352126	595.331681663	0.309763247994	-6.71630223117	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00280 = R00137 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C(=O)O = CCC(=O)C(=O)C(=O)O	4	175.820135624	-5.09585983658	414.385632125	355.000480168	294.197887328	232.303042867	172.391177823	113.170200147	54.0329043147	-64.2238787835	-123.352920554	-182.493031804	414.385632125	355.000480168	294.197887328	232.303042867	172.391177823	113.170200147	54.0329043147	-64.2238787835	-123.352920554	-182.493031804	-241.743284338	-302.035361688	-369.178545811	-450.525101255
R00180 + C00282 = R00314 + C00001	-28.8980522273	626.569013295	0.798602058863	-17.3153297704	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00180 = R00314 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(=O)CO = O=C(O)CC(O)C(=O)CO	4	194.646761456	3.88180993194	435.795834254	376.565513489	316.481671185	251.665358092	184.015093294	122.460305975	63.039724828	-55.2511864262	-114.401264542	-173.746724206	435.795834254	376.565513489	316.481671185	251.665358092	184.015093294	122.460305975	63.039724828	-55.2511864262	-114.401264542	-173.746724206	-234.860426719	-305.106011652	-387.373841388	-474.456080469
R00241 + C00282 = R00219 + C00001	-30.0399118223	651.326870127	0.805271840115	-17.4599443009	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00241 = R00219 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)CO = CC(O)C(=O)C(=O)C=O	4	237.421607235	24.2794341914	438.194521102	379.066720442	319.938919616	260.811117129	201.683298039	142.555312909	83.4256675365	-35.0312480545	-95.8570584165	-165.31515406	438.194521102	379.066720442	319.938919616	260.811117129	201.683298039	142.555312909	83.4256675365	-35.0312480545	-95.8570584165	-165.31515406	-248.266700715	-333.732728906	-409.194746086	-472.161813829
R00179 + C00282 = R00229 + C00001	-31.8577536798	690.741408173	0.113104430384	-2.4523359148	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00179 = R00229 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)C=O = O=CC(=O)CC(=O)C=O	4	302.562829024	55.3426944245	443.572112933	384.869137805	329.184235473	281.764906865	231.01003676	173.418451909	114.458176532	-3.82971997883	-63.4115017421	-126.368974704	443.572112933	384.869137805	329.184235473	281.764906865	231.01003676	173.418451909	114.458176532	-3.82971997883	-63.4115017421	-126.368974704	-201.868240307	-288.02125171	-376.429132194	-465.092102966
R00156 + C00282 = R00137 + C00001	-29.2837796405	634.932374354	0.483828144617	-10.490386023	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00156 = R00137 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(=O)CCO = CCC(=O)C(=O)C(=O)O	4	215.716459454	13.9291116862	433.116901734	373.748091612	313.044652904	251.289062097	191.411731514	132.194725392	73.0578329317	-45.1988778908	-104.327665961	-163.4652466	433.116901734	373.748091612	313.044652904	251.289062097	191.411731514	132.194725392	73.0578329317	-45.1988778908	-104.327665961	-163.4652466	-222.690430715	-282.753476672	-348.713258152	-428.825761423
R00329 + C00282 = R00184 + C00001	-29.6905870444	643.752792827	1.15927599505	-25.1354800883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00329 = R00184 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C(=O)O = CCC(=O)C(O)C(=O)O	4	223.650275498	17.712433301	437.813678664	378.642575868	319.113350853	257.724092942	195.813804575	136.050979826	76.8510043389	-41.4510107323	-100.926161971	-163.342280427	437.813678664	378.642575868	319.113350853	257.724092942	195.813804575	136.050979826	76.8510043389	-41.4510107323	-100.926161971	-163.342280427	-243.100261218	-343.344175503	-437.615331113	-527.101257148
R00349 + C00282 = R00202 + C00001	-30.1018615684	652.670067619	0.631147067339	-13.6845622714	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00349 = R00202 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)CO = CC(=O)C(O)C(=O)C=O	4	238.775168912	24.9248939706	438.820064012	379.692263371	320.564462729	261.436662087	202.308861442	143.181060468	84.053236983	-34.2089314755	-93.3954985579	-152.98181475	438.820064012	379.692263371	320.564462729	261.436662087	202.308861442	143.181060468	84.053236983	-34.2089314755	-93.3954985579	-152.98181475	-213.335186971	-272.998203406	-332.198156344	-391.333424358
R00329 + C00282 = R00324 + C00001	-31.8050242574	689.5981262	0.628993202962	-13.6378620757	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00329 = R00324 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C(=O)O = CC(O)C(=O)CC(=O)O	4	256.199223486	33.2337332382	466.629892963	407.413670404	347.450858954	282.955083729	214.26658473	151.940844394	92.4067778857	-25.9334567723	-85.411858666	-147.856749678	466.629892963	407.413670404	347.450858954	282.955083729	214.26658473	151.940844394	92.4067778857	-25.9334567723	-85.411858666	-147.856749678	-227.873979142	-329.368945896	-424.805523344	-514.513237541
R00323 + C00282 = R00230 + C00001	-26.0447026401	564.702544878	0.433278820239	-9.39437304446	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00323 = R00230 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)CO = O=C(O)C(O)C(O)CCO	4	145.488041843	-19.5600300905	399.651878881	340.49358949	281.079315065	220.199972797	158.548293166	98.7776475115	39.5753831891	-78.6890734466	-137.821799852	-196.998007134	399.651878881	340.49358949	281.079315065	220.199972797	158.548293166	98.7776475115	39.5753831891	-78.6890734466	-137.821799852	-196.998007134	-256.599989992	-319.698111359	-395.466863119	-481.700540714
R00323 + C00282 = R00168 + C00001	-29.4856013546	639.30828285	0.574075669129	-12.4471373618	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00323 = R00168 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)CO = O=C(O)CC(O)C(O)CO	4	206.503365102	9.53575307937	442.338049991	383.140849701	323.350399459	259.654893086	191.05866737	128.319394368	68.7130729751	-49.5975454009	-108.731186375	-167.912365031	442.338049991	383.140849701	323.350399459	259.654893086	191.05866737	128.319394368	68.7130729751	-49.5975454009	-108.731186375	-167.912365031	-227.562751894	-291.069618402	-368.295201388	-455.414099386
R00252 + C00282 = R00265 + C00001	-32.5655632876	706.088171479	0.643207132817	-13.9460492141	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00252 = R00265 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(=O)CO = CC(=O)C(=O)CC(=O)O	4	286.870447826	47.8596213804	467.086543007	407.937113079	348.602437642	288.049287916	226.226212706	166.244602506	107.011076871	-11.398222756	-71.7411105457	-138.723809367	467.086543007	407.937113079	348.602437642	288.049287916	226.226212706	166.244602506	107.011076871	-11.398222756	-71.7411105457	-138.723809367	-214.681301015	-283.490816094	-351.713141039	-432.90177886
R00248 + C00282 = R00315 + C00001	-31.7784500357	689.021942596	0.765344293156	-16.5942332312	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00248 = R00315 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)CO = CC(=O)C(=O)C(O)C=O	4	270.356139715	39.9846040512	458.650473161	399.522586774	340.393928837	281.257571501	222.045799179	162.211920607	100.602888883	-19.3722847386	-78.5343564451	-137.750360073	458.650473161	399.522586774	340.393928837	281.257571501	222.045799179	162.211920607	100.602888883	-19.3722847386	-78.5343564451	-137.750360073	-197.173182751	-256.471661375	-315.625076021	-374.755566918
R00253 + C00282 = R00148 + C00001	-24.5475822338	532.241905371	0.589342200534	-12.7781470594	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00253 = R00148 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C(=O)O = CCC(O)C(=O)C(=O)O	4	112.434973984	-35.3217247626	384.471450343	325.219982852	265.0939802	202.950822499	142.303269247	82.9588524148	23.8084500162	-94.450805403	-153.58915307	-212.821617489	384.471450343	325.219982852	265.0939802	202.950822499	142.303269247	82.9588524148	23.8084500162	-94.450805403	-153.58915307	-212.821617489	-272.941556593	-338.674580199	-411.76793666	-477.163232837
R00294 + C00282 = R00173 + C00001	-31.5311965638	683.660980456	0.401457574935	-8.7044232125	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00294 = R00173 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C(=O)O = CC(=O)CC(O)C(=O)O	4	262.673155823	36.3208943228	457.305332581	398.136659013	338.62517957	277.161888499	214.674345477	154.686634833	95.459014283	-22.8097022641	-81.9553927256	-141.259743353	457.305332581	398.136659013	338.62517957	277.161888499	214.674345477	154.686634833	95.459014283	-22.8097022641	-81.9553927256	-141.259743353	-202.031039667	-271.290930333	-354.36767004	-442.335004344
R00213 + C00282 = R00293 + C00001	-32.8638285056	712.55517285	0.512279822694	-11.1072767297	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00213 = R00293 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(=O)CO = CC(=O)C(=O)C(=O)CO	4	298.660338465	53.4817517452	467.376798193	408.248997551	349.121196906	289.993396224	230.865595185	171.737790566	112.609950147	-5.65002573721	-64.8175186746	-124.334814322	467.376798193	408.248997551	349.121196906	289.993396224	230.865595185	171.737790566	112.609950147	-5.65002573721	-64.8175186746	-124.334814322	-186.758900355	-259.757243903	-341.32194732	-428.027754673
R00318 + C00282 = R00151 + C00001	-30.9647894099	671.380112225	0.612592394199	-13.2822589207	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00318 = R00151 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)C=O = O=CCC(=O)C(=O)C=O	4	283.483085111	46.2443227009	434.148104234	375.069289795	316.418346796	261.07407898	214.020207954	162.930507289	105.22066111	-12.8922848557	-72.2593289655	-133.57501075	434.148104234	375.069289795	316.418346796	261.07407898	214.020207954	162.930507289	105.22066111	-12.8922848557	-72.2593289655	-133.57501075	-204.806294438	-289.108169877	-377.265541551	-465.902565906
R00323 + C00282 = R00211 + C00001	-28.1320077441	609.959598508	0.637994117851	-13.8330203629	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00323 = R00211 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)C(O)CO = O=C(O)C(O)CC(O)CO	4	189.562993873	1.45756317925	421.851225383	362.687703413	303.223544838	242.008775321	179.764741054	119.818486458	60.595145005	-57.6718832024	-116.806507077	-176.001452276	421.851225383	362.687703413	303.223544838	242.008775321	179.764741054	119.818486458	60.595145005	-57.6718832024	-116.806507077	-176.001452276	-235.788477546	-300.534258157	-384.07384031	-478.246302181
R00186 + C00282 = R00236 + C00001	-30.4683615969	660.616539562	0.376454261533	-8.16230012126	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00186 = R00236 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)C(=O)O = CC(=O)CC(=O)C(=O)O	4	241.700726921	26.3199763355	445.208533052	385.938956562	325.739893876	264.007453005	203.83966986	144.575714535	85.4353204302	-32.718183455	-91.7009014442	-150.788677992	445.208533052	385.938956562	325.739893876	264.007453005	203.83966986	144.575714535	85.4353204302	-32.718183455	-91.7009014442	-150.788677992	-209.911760905	-269.039081328	-328.166833862	-387.294629692
R00294 + C00282 = R00146 + C00001	-31.1506348653	675.409622682	0.481663283131	-10.4434473877	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00294 = R00146 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C(=O)O = CC(=O)C(O)CC(=O)O	4	242.013291624	26.4690260226	459.862110587	400.658977097	340.813874877	276.827933451	207.984491176	145.248210647	85.6459812322	-32.6653150334	-91.8098451049	-151.098740154	459.862110587	400.658977097	340.813874877	276.827933451	207.984491176	145.248210647	85.6459812322	-32.6653150334	-91.8098451049	-151.098740154	-211.716114297	-279.530451733	-353.298146703	-417.928807099
R00253 + C00282 = R00118 + C00001	-29.7019603242	643.999388847	0.764020813709	-16.5655374838	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00253 = R00118 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C(=O)O = CC(O)CC(=O)C(=O)O	4	221.236403876	16.5613538413	439.305802981	380.010499648	319.508696251	255.939568618	194.35310752	134.859357454	75.6931324864	-42.5680092168	-101.707604424	-160.952380093	439.305802981	380.010499648	319.508696251	255.939568618	194.35310752	134.859357454	75.6931324864	-42.5680092168	-101.707604424	-160.952380093	-221.194771154	-288.092071474	-369.200811417	-456.814862398
R00217 + C00282 = R00144 + C00001	-31.0010643056	672.166626327	1.01875438424	-22.0886834969	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00217 = R00144 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)CO = CC(O)C(=O)C(O)C=O	4	258.542895853	34.3513374624	447.739440881	388.611640723	329.483844916	270.356092625	211.228775458	152.105806657	93.0260353844	-21.9231970373	-76.597268795	-134.56915572	447.739440881	388.611640723	329.483844916	270.356092625	211.228775458	152.105806657	93.0260353844	-21.9231970373	-76.597268795	-134.56915572	-193.899120669	-255.00338268	-325.363275941	-409.157680525
R00160 + C00282 = R00182 + C00001	-28.6244086885	620.635860405	0.562195774388	-12.1895568902	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00160 = R00182 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C(=O)O = O=CCCC(=O)C(=O)O	4	198.75944352	5.8429845876	427.691695356	368.321138802	307.401058687	244.156705272	183.453845314	124.121773049	64.9729294271	-53.2853663836	-112.416580876	-171.57834624	427.691695356	368.321138802	307.401058687	244.156705272	183.453845314	124.121773049	64.9729294271	-53.2853663836	-112.416580876	-171.57834624	-231.049143539	-293.815493069	-380.098550136	-493.395056004
R00152 + C00282 = R00173 + C00001	-31.8067976168	689.636576268	0.556746967833	-12.0714155938	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00152 = R00173 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)C(=O)O = CC(=O)CC(O)C(=O)O	4	269.831074578	39.7342213514	459.537011312	400.3767955	340.943675361	279.918726804	217.956411757	158.085345126	98.8708461635	-19.3945578337	-78.5234028337	-137.660768895	459.537011312	400.3767955	340.943675361	279.918726804	217.956411757	158.085345126	98.8708461635	-19.3945578337	-78.5234028337	-137.660768895	-196.883747107	-256.926413547	-322.774327477	-402.757445861
R00314 + C00282 = R00146 + C00001	-31.5199479388	683.417087206	0.655565260549	-14.2139987574	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00314 = R00146 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)CO = CC(=O)C(O)CC(=O)O	4	263.614656953	36.7698588001	456.573296591	397.433119708	338.18439536	278.07625485	215.940674366	155.270010425	95.9207845525	-22.3603657667	-81.4894212318	-140.627452633	456.573296591	397.433119708	338.18439536	278.07625485	215.940674366	155.270010425	95.9207845525	-22.3603657667	-81.4894212318	-140.627452633	-199.85555999	-259.836488045	-322.115683637	-383.272494821
R00189 + C00282 = R00242 + C00001	-29.6611537109	643.114617818	0.606118768293	-13.1418974396	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00189 = R00242 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C(=O)O = CC(O)C(O)CC(=O)O	4	209.134588444	10.7904789372	444.773947561	385.599009234	326.013918812	263.359492249	194.304863174	129.926870199	70.0023696653	-48.3462739245	-107.479936534	-166.657878757	444.773947561	385.599009234	326.013918812	263.359492249	194.304863174	129.926870199	70.0023696653	-48.3462739245	-107.479936534	-166.657878757	-226.275808703	-289.488050027	-365.49995459	-451.822945775
R00264 + C00282 = R00238 + C00001	-29.1933898209	632.972537765	0.654271945458	-14.1859570354	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00264 = R00238 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)CO = CC(O)C(O)C(=O)C=O	4	219.05306352	15.5202055823	429.462577908	370.334777224	311.206976151	252.079171202	192.951327489	133.823096136	74.6909891834	-44.0296044891	-106.747945517	-181.549205929	429.462577908	370.334777224	311.206976151	252.079171202	192.951327489	133.823096136	74.6909891834	-44.0296044891	-106.747945517	-181.549205929	-265.354714522	-341.639091611	-405.125935437	-464.784983124
R00177 + C00282 = R00162 + C00001	-28.6564395501	621.330355147	0.602743725794	-13.0687195999	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00177 = R00162 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CC(=O)O = O=CCC(=O)CC(=O)O	4	203.746004587	8.22087741528	422.938675693	363.790695416	304.469772262	244.006063994	182.33232263	122.438330927	63.6731464101	-39.016134134	-90.6054078024	-152.599563293	422.938675693	363.790695416	304.469772262	244.006063994	182.33232263	122.438330927	63.6731464101	-39.016134134	-90.6054078024	-152.599563293	-228.861494494	-315.297025494	-403.740007752	-492.406573144
R00123 + C00282 = R00199 + C00001	-27.8812273022	604.522164428	0.691908220994	-15.001988643	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00123 = R00199 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C(=O)O = O=CC(=O)CCC(=O)O	4	172.00894354	-6.91326590041	425.591232996	366.357000282	306.23758782	241.233950506	173.318677056	111.677246156	52.2455789523	-66.0442446397	-125.17303323	-184.307631428	425.591232996	366.357000282	306.23758782	241.233950506	173.318677056	111.677246156	52.2455789523	-66.0442446397	-125.17303323	-184.307631428	-243.502904225	-303.286584878	-367.603233198	-445.53163158
R00222 + C00282 = R00184 + C00001	-28.7779996065	623.966026369	0.966281291268	-20.9509592713	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00222 = R00184 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CCO = CCC(=O)C(O)C(=O)O	4	203.864510732	8.27738828714	428.374931317	369.203828521	309.67460351	248.285345779	186.37506059	126.612269136	67.4126269062	-50.8527499454	-109.996682216	-169.282085243	428.374931317	369.203828521	309.67460351	248.285345779	186.37506059	126.612269136	67.4126269062	-50.8527499454	-109.996682216	-169.282085243	-229.736201909	-293.605714266	-355.719230219	-415.318424806
R00241 + C00282 = R00348 + C00001	-27.722241694	601.075030521	0.792248852201	-17.177579226	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00241 = R00348 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)C(O)CO = O=CC(=O)C(=O)CCO	4	187.169888665	0.316386397342	414.231240623	355.103439963	295.975639139	236.847836674	177.720017793	118.592034757	59.4624103264	-58.9922019276	-119.797096964	-189.048395104	414.231240623	355.103439963	295.975639139	236.847836674	177.720017793	118.592034757	59.4624103264	-58.9922019276	-119.797096964	-189.048395104	-270.139202285	-346.177394397	-409.705332767	-469.372364701
R00293 + C00282 = R00136 + C00001	-31.166957586	675.763532728	0.193000897195	-4.18465510302	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00293 = R00136 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(=O)CO = CC(=O)C(=O)C(C)=O	4	261.868895985	35.9373747641	449.832041257	390.704240615	331.576439973	272.448639326	213.320838628	154.193037429	95.0652312069	-23.1909838759	-82.3243631683	-141.507817408	449.832041257	390.704240615	331.576439973	272.448639326	213.320838628	154.193037429	95.0652312069	-23.1909838759	-82.3243631683	-141.507817408	-201.179275423	-264.760288446	-341.463282582	-428.001684222
R00345 + C00282 = R00162 + C00001	-29.1674608917	632.410345426	1.00765293226	-21.8479812601	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00345 = R00162 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C(=O)O = O=CCC(=O)CC(=O)O	4	200.085510461	6.47533321957	438.432255971	379.16766606	318.789715357	252.98911417	185.613522449	124.453813179	65.156583891	-51.7526954795	-110.599259744	-169.748621296	438.432255971	379.16766606	318.789715357	252.98911417	185.613522449	124.453813179	65.156583891	-51.7526954795	-110.599259744	-169.748621296	-229.42598515	-293.070780078	-369.888290556	-456.460952922
R00330 + C00282 = R00344 + C00001	-31.519918165	683.41644165	0.818817697946	-17.7536462678	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00330 = R00344 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(=O)CO = CC(=O)C(O)C(=O)CO	4	269.523260723	39.5874371553	453.479322039	394.3515214	335.223720783	276.095920389	216.968122224	157.840346346	98.7127930503	-19.5185507926	-78.5663796822	-138.092571842	453.479322039	394.3515214	335.223720783	276.095920389	216.968122224	157.840346346	98.7127930503	-19.5185507926	-78.5663796822	-138.092571842	-198.298893243	-257.77984242	-316.950992893	-376.083227201
R00189 + C00282 = R00181 + C00001	-27.4398269159	594.951699184	0.622177296311	-13.4900792473	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00189 = R00181 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C(=O)O = CC(O)CC(O)C(=O)O	4	173.078936759	-6.40302865145	415.468671566	356.313309628	296.920318465	235.882275137	172.6563833	112.058651916	52.7440161156	-65.5332556957	-124.666265308	-183.844142227	415.468671566	356.313309628	296.920318465	235.882275137	172.6563833	112.058651916	52.7440161156	-65.5332556957	-124.666265308	-183.844142227	-243.462065643	-306.674306314	-382.686210812	-469.00920199
R00349 + C00282 = R00240 + C00001	-30.5295688357	661.943637975	0.902052292058	-19.5583428989	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00349 = R00240 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(=O)CO = O=CC(=O)CC(=O)CO	4	272.142691678	40.8365396923	430.639143454	371.511742191	312.387934444	253.299973937	194.561925274	138.646100416	91.0711887756	-16.6164348117	-75.9095543769	-138.1087025	430.639143454	371.511742191	312.387934444	253.299973937	194.561925274	138.646100416	91.0711887756	-16.6164348117	-75.9095543769	-138.1087025	-211.922577233	-297.44781966	-385.775299732	-474.430003895
R00237 + C00282 = R00282 + C00001	-29.3162710407	635.636854517	0.620712631931	-13.4583223212	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00237 = R00282 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C=O = O=CC(=O)CC(O)C=O	4	221.716458554	16.7902728421	430.73441401	371.606613324	312.478812235	253.351007127	194.223161814	135.094914477	75.9626477493	-42.7748288897	-105.601146518	-180.555258847	430.73441401	371.606613324	312.478812235	253.351007127	194.223161814	135.094914477	75.9626477493	-42.7748288897	-105.601146518	-180.555258847	-264.119880987	-345.432826397	-419.465850826	-482.29581494
R00126 + C00282 = R00336 + C00001	-29.8928990726	648.139332336	0.535865216575	-11.6186564193	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00126 = R00336 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)CO = CC(O)C(=O)C(=O)CO	4	234.231947125	22.7584120287	436.677575508	377.549774845	318.421973982	259.294171128	200.166348362	141.038326478	81.9083136306	-36.588314843	-97.7203368379	-168.273291827	436.677575508	377.549774845	318.421973982	259.294171128	200.166348362	141.038326478	81.9083136306	-36.588314843	-97.7203368379	-168.273291827	-251.416762132	-333.311734502	-401.388603878	-461.255832354
R00243 + C00282 = R00288 + C00001	-29.9366612739	649.088186574	0.224316836065	-4.86364885537	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00243 = R00288 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)CO = CC(=O)C(O)C(O)C=O	4	235.190014125	23.2152761114	437.1167389	377.988938252	318.861137549	259.73333629	200.605529474	141.477667091	82.3492490452	-35.9740736529	-95.7006002841	-159.576831509	437.1167389	377.988938252	318.861137549	259.73333629	200.605529474	141.477667091	82.3492490452	-35.9740736529	-95.7006002841	-159.576831509	-235.217976123	-311.042528685	-376.334695443	-437.120243234
R00244 + C00282 = R00199 + C00001	-29.4550278907	638.645387477	1.17907006541	-25.5646561119	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00244 = R00199 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CC(=O)O = O=CC(=O)CCC(=O)O	4	218.545683365	15.2782561478	435.377305143	376.229156363	316.90510834	256.340146358	194.009209017	133.700489518	74.4216119697	-43.8513314374	-102.981581141	-162.13230745	435.377305143	376.229156363	316.90510834	256.340146358	194.009209017	133.700489518	74.4216119697	-43.8513314374	-102.981581141	-162.13230745	-221.486989827	-282.687061349	-353.53050411	-437.61460521
R00305 + C00282 = R00297 + C00001	-30.4006797796	659.149059014	0.685102537433	-14.8544274716	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00305 = R00297 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)C=O = O=CCC(=O)C(O)C=O	4	247.016459149	28.8548378104	439.662076166	380.534278942	321.406512471	262.279053524	203.154669036	144.060950452	85.2662276768	-21.2286495979	-74.8566408049	-135.108727402	439.662076166	380.534278942	321.406512471	262.279053524	203.154669036	144.060950452	85.2662276768	-21.2286495979	-74.8566408049	-135.108727402	-199.944447139	-268.563561102	-352.0320896	-440.09562162
R00303 + C00282 = R00182 + C00001	-27.1388650086	588.426228059	0.442074183722	-9.58507455484	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00303 = R00182 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)C(=O)O = O=CCCC(=O)C(=O)O	4	169.210447408	-8.24775750516	410.951536352	351.67844249	291.444165141	229.559182092	169.301940616	110.024822669	50.8816048551	-67.3758643831	-126.505195693	-185.648140026	410.951536352	351.67844249	291.444165141	229.559182092	169.301940616	110.024822669	50.8816048551	-67.3758643831	-126.505195693	-185.648140026	-244.926388118	-305.468988302	-373.771893268	-456.130018732
R00237 + C00282 = R00257 + C00001	-27.0163106217	585.768997715	0.558806718414	-12.116075209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00237 = R00257 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)C=O = O=CCC(O)C(=O)C=O	4	171.848316808	-6.98986240646	406.954826544	347.827025857	288.699224764	229.571419606	170.443573801	111.315321534	52.1830055036	-66.5598924017	-129.435316829	-204.863579586	406.954826544	347.827025857	288.699224764	229.571419606	170.443573801	111.315321534	52.1830055036	-66.5598924017	-129.435316829	-204.863579586	-291.946618773	-381.283802607	-455.686338947	-517.480576133
R00126 + C00282 = R00142 + C00001	-31.0280758391	672.752291746	0.609377504616	-13.2125535241	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00126 = R00142 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)CO = CC(=O)C(=O)C(O)CO	4	258.845116375	34.4954544201	448.414214497	389.286413834	330.158612974	271.030810157	211.902987754	152.774969501	93.6449929604	-24.8476426858	-85.9434518044	-156.14253458	448.414214497	389.286413834	330.158612974	271.030810157	211.902987754	152.774969501	93.6449929604	-24.8476426858	-85.9434518044	-156.14253458	-236.401291044	-308.790448429	-374.612218145	-451.060549381
R00120 + C00282 = R00324 + C00001	-28.4712127656	617.314258744	0.443363218916	-9.61302348066	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00120 = R00324 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)CO = CC(O)C(=O)CC(=O)O	4	197.510798043	5.24755517531	425.052219018	365.909884181	306.640642215	246.402685816	184.225948794	123.713715065	64.3960293897	-53.8920704704	-113.118083109	-173.181395178	425.052219018	365.909884181	306.640642215	246.402685816	184.225948794	123.713715065	64.3960293897	-53.8920704704	-113.118083109	-173.181395178	-238.840555948	-315.038959736	-395.685228043	-482.289437668
R00291 + C00282 = R00148 + C00001	-27.9252064487	605.475722482	0.460247000596	-9.97909847961	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00291 = R00148 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CCO = CCC(O)C(=O)C(=O)O	4	185.6688219	-0.39941269662	419.393648556	360.142181065	300.016178413	237.87302072	177.22546757	117.881051762	58.7306596106	-59.5274686802	-118.655575603	-177.786211002	419.393648556	360.142181065	300.016178413	237.87302072	177.22546757	117.881051762	58.7306596106	-59.5274686802	-118.655575603	-177.786211002	-236.942007368	-296.320330862	-356.607852348	-416.747223009
R00189 + C00282 = R00183 + C00001	-25.0891283581	543.983735517	0.523749214823	-11.3559566627	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00189 = R00183 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C(=O)O = CCC(O)C(O)C(=O)O	4	123.292755089	-30.1440803961	390.545788271	331.393514381	272.030538415	211.225626194	148.613209871	88.2786774211	28.9992957062	-89.2737069888	-148.404333343	-207.558763467	390.545788271	331.393514381	272.030538415	211.225626194	148.613209871	88.2786774211	28.9992957062	-89.2737069888	-148.404333343	-207.558763467	-266.944579721	-328.040935649	-392.189284588	-453.471709233
R00134 + C00282 = R00118 + C00001	-29.0946904412	630.83253288	0.774969403621	-16.8029253578	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00134 = R00118 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)CO = CC(O)CC(=O)C(=O)O	4	211.025758672	11.6923028717	431.488184779	372.261621966	312.303875048	250.260767479	189.376465934	129.979165781	70.8229594474	-47.4357835178	-106.563612736	-165.691416235	431.488184779	372.261621966	312.303875048	250.260767479	189.376465934	129.979165781	70.8229594474	-47.4357835178	-106.563612736	-165.691416235	-224.819217162	-283.947017833	-343.074818477	-402.202619119
R00248 + C00282 = R00216 + C00001	-30.141696597	653.533772702	0.845363617373	-18.3292162197	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00248 = R00216 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(=O)CO = O=CCC(=O)C(=O)CO	4	265.179211608	37.5159327466	425.871874036	366.7458166	307.635431058	248.680105908	191.12691701	140.515567687	93.1885764313	-21.2087041144	-80.5225965797	-141.741868979	425.871874036	366.7458166	307.635431058	248.680105908	191.12691701	140.515567687	93.1885764313	-21.2087041144	-80.5225965797	-141.741868979	-212.644409935	-296.471224218	-381.863543902	-456.730474467
R00291 + C00282 = R00119 + C00001	-30.0336464147	651.191023246	0.711632201986	-15.4296449857	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00291 = R00119 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)C(O)CCO = O=C(O)C(=O)CCCO	4	228.42806908	19.9907732106	442.735108497	383.439805164	322.938001768	259.368874143	197.782413146	138.288664105	79.1224493842	-39.1375651907	-98.2669196543	-157.409866303	442.735108497	383.439805164	322.938001768	259.368874143	197.782413146	138.288664105	79.1224493842	-39.1375651907	-98.2669196543	-157.409866303	-216.688114626	-277.230714834	-345.533619802	-427.891745266
R00230 + C00282 = R00183 + C00001	-28.3060904857	613.734069216	0.35034155765	-7.59612317005	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00230 = R00183 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CCO = CCC(O)C(O)C(=O)O	4	193.04309665	3.11708590905	423.806925515	364.654651624	305.291675658	244.486763439	181.874347139	121.53981495	62.2604358509	-56.0122790877	-115.140290313	-174.268651986	423.806925515	364.654651624	305.291675658	244.486763439	181.874347139	121.53981495	62.2604358509	-56.0122790877	-115.140290313	-174.268651986	-233.401799848	-292.574036999	-351.850300822	-411.061167098
R00342 + C00282 = R00201 + C00001	-29.4908987873	639.423142051	0.617871680823	-13.3967246774	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00342 = R00201 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CC(=O)O = O=CCC(O)CC(=O)O	4	219.325355721	15.6500509132	435.749021817	376.608362982	317.354904176	257.206619408	194.92584055	134.165588284	74.8025334551	-43.4813155842	-102.620334845	-161.857364506	435.749021817	376.608362982	317.354904176	257.206619408	194.92584055	134.165588284	74.8025334551	-43.4813155842	-102.620334845	-161.857364506	-222.028976996	-288.565958494	-369.309398884	-456.850500656
R00188 + C00282 = R00255 + C00001	-30.1870323962	654.516745767	0.480810863009	-10.4249651723	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00188 = R00255 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(O)CO = CC(=O)C(O)C(O)CO	4	240.618758162	25.8040284273	439.705135974	380.577335326	321.449534626	262.321733399	203.193926903	144.066067719	84.9376816645	-33.3821456753	-93.078937335	-156.789133675	439.705135974	380.577335326	321.449534626	262.321733399	203.193926903	144.066067719	84.9376816645	-33.3821456753	-93.078937335	-156.789133675	-232.755620376	-311.332678309	-377.512520978	-437.635687155
R00134 + C00282 = R00119 + C00001	-26.3031079928	570.305302657	0.967912014008	-20.9863166837	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00134 = R00119 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CC(O)CO = O=C(O)C(=O)CCCO	4	150.498528449	-17.1707281241	402.625153783	343.39859097	283.440844052	221.397736483	160.513434938	101.116134786	41.9599284516	-76.2988145136	-135.426643732	-194.554447231	402.625153783	343.39859097	283.440844052	221.397736483	160.513434938	101.116134786	41.9599284516	-76.2988145136	-135.426643732	-194.554447231	-253.682248158	-312.810048828	-371.937849473	-431.065650115
R00314 + C00282 = R00272 + C00001	-28.7980960065	624.401757517	0.587744352444	-12.7435024369	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00314 = R00272 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(=O)CO = O=C(O)CCC(=O)CO	4	203.418064007	8.06449558384	429.049618507	369.907578525	310.640541336	250.376339077	187.664179224	126.627810801	67.2214655814	-51.0664332927	-110.196523879	-169.344296487	429.049618507	369.907578525	310.640541336	250.376339077	187.664179224	126.627810801	67.2214655814	-51.0664332927	-110.196523879	-169.344296487	-228.668877625	-289.534542222	-356.55389402	-423.266739371
R00168 + C00282 = R00242 + C00001	-29.2665100274	634.557933741	0.495915959537	-10.7524746307	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00168 = R00242 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)CO = CC(O)C(O)CC(=O)O	4	214.168326942	13.1908688072	433.583920429	374.447893001	315.238978397	255.400715938	193.290632972	131.881267606	72.3608267587	-45.9413673343	-105.071500245	-164.218402644	433.583920429	374.447893001	315.238978397	255.400715938	193.290632972	131.881267606	72.3608267587	-45.9413673343	-105.071500245	-164.218402644	-223.535260193	-284.414637599	-354.09762582	-437.463838233
R00227 + C00282 = R00201 + C00001	-31.3397789421	679.510654011	0.592661752846	-12.8501217582	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00227 = R00201 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C(=O)O = O=CCC(O)CC(=O)O	4	246.114605947	28.424779854	461.817785772	402.616357697	342.786735754	278.872053228	210.013197331	147.215613529	87.6027433864	-30.7083897608	-89.8400853466	-149.001805122	461.817785772	402.616357697	342.786735754	278.872053228	210.013197331	147.215613529	87.6027433864	-30.7083897608	-89.8400853466	-149.001805122	-208.463474069	-270.52472237	-343.938750643	-429.29673493
R00336 + C00282 = R00290 + C00001	-32.3964680258	702.421839558	0.895101847208	-19.4076430062	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00336 = R00290 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)CO = CC(=O)C(=O)C(C)O	4	288.527186639	48.6496542883	462.54435188	403.416551238	344.288750596	285.160949946	226.03314922	166.905347741	107.77753872	-10.4789842227	-69.6151604879	-128.826411803	462.54435188	403.416551238	344.288750596	285.160949946	226.03314922	166.905347741	107.77753872	-10.4789842227	-69.6151604879	-128.826411803	-188.759579249	-253.950635593	-332.64319371	-418.880378219
R00315 + C00282 = R00165 + C00001	-30.3422170593	657.88146739	0.590322020716	-12.7993915693	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00315 = R00165 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)C=O = CC(=O)C(=O)CC=O	4	269.014271992	39.3447206546	428.213155976	369.086503027	309.970171916	250.956332589	192.899993897	140.542316438	93.8430801249	-19.1847389888	-78.4680863858	-139.602634734	428.213155976	369.086503027	309.970171916	250.956332589	192.899993897	140.542316438	93.8430801249	-19.1847389888	-78.4680863858	-139.602634734	-210.241520412	-294.206851279	-382.314089664	-470.945854043
R00227 + C00282 = R00187 + C00001	-29.7783410277	645.655479079	0.901296042583	-19.54194586	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00227 = R00187 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C(=O)O = O=CCCC(O)C(=O)O	4	224.667748278	18.1976256395	439.181981503	380.014231746	320.510901472	259.0769558	196.570291361	136.565726101	77.3358372795	-40.9315536537	-100.062850055	-159.224529911	439.181981503	380.014231746	320.510901472	259.0769558	196.570291361	136.565726101	77.3358372795	-40.9315536537	-100.062850055	-159.224529911	-218.686194865	-280.747442767	-354.161471001	-439.519455284
R00219 + C00282 = R00135 + C00001	-27.332053658	592.614954015	0.448091933873	-9.71555171482	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00219 = R00135 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)C=O = CCC(=O)C(=O)C=O	4	178.720332983	-3.7128709574	410.181765332	351.05396469	291.926164049	232.798363404	173.670562734	114.542761806	55.4149583025	-62.8409577786	-121.971619865	-181.127999933	410.181765332	351.05396469	291.926164049	232.798363404	173.670562734	114.542761806	55.4149583025	-62.8409577786	-121.971619865	-181.127999933	-240.538149584	-302.192822833	-374.478289016	-459.323498785
R00217 + C00282 = R00223 + C00001	-28.4870761093	617.658208554	1.27389680245	-27.620694165	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00217 = R00223 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)CO = O=CC(O)C(=O)CCO	4	203.782380723	8.23822374937	422.097434611	362.969634002	303.841833692	244.71403637	185.586268922	126.458800073	67.3343036041	-50.6658598843	-109.384266552	-168.805896899	422.097434611	362.969634002	303.841833692	244.71403637	185.586268922	126.458800073	67.3343036041	-50.6658598843	-109.384266552	-168.805896899	-229.316186926	-290.917273725	-361.344848752	-445.146269406
R00163 + C00282 = R00176 + C00001	-25.5038547168	552.975853163	0.55426313823	-12.0175610761	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00163 = R00176 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CC(=O)O = O=C(O)CCCC(=O)O	4	124.025200188	-29.7948064328	399.168385101	340.012148227	280.604175827	219.070338625	151.962932064	89.021261379	29.3853730051	-88.9278609595	-148.05618715	-207.184040348	399.168385101	340.012148227	280.604175827	219.070338625	151.962932064	89.021261379	29.3853730051	-88.9278609595	-148.05618715	-207.184040348	-266.311846245	-325.439647413	-384.567448107	-443.695248754
R00142 + C00282 = R00290 + C00001	-31.2363296902	677.267662159	0.85809232041	-18.6052005958	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00142 = R00290 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)CO = CC(=O)C(=O)C(C)O	4	263.3727994	36.6545265437	450.549627538	391.421826896	332.29402625	273.166225563	214.038424475	154.910619365	95.7827740369	-22.4777417331	-81.6501308746	-141.215254403	450.549627538	391.421826896	332.29402625	273.166225563	214.038424475	154.910619365	95.7827740369	-22.4777417331	-81.6501308746	-141.215254403	-204.03313569	-278.730007019	-359.677664796	-429.333746545
R00126 + C00282 = R00347 + C00001	-27.9214798101	605.394921317	0.723219102613	-15.6808727439	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00126 = R00347 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)C(O)CO = O=C(CO)C(=O)CCO	4	191.487512545	2.3752896614	416.294498436	357.166697773	298.038896909	238.911094051	179.783271245	120.655248954	61.5252320292	-56.9718448494	-118.107941205	-188.701437923	416.294498436	357.166697773	298.038896909	238.911094051	179.783271245	120.655248954	61.5252320292	-56.9718448494	-118.107941205	-188.701437923	-272.231261923	-356.78499216	-432.753827679	-511.299366604
R00217 + C00282 = R00332 + C00001	-29.4362947367	638.239214296	0.74805771681	-16.2194248185	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00217 = R00332 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)C(O)CO = O=CCC(=O)C(O)CO	4	225.927951821	18.798566634	429.852532423	370.724734758	311.596963882	252.469460889	193.344636241	134.246545842	75.410976487	-29.7888780938	-79.3032760382	-139.191394645	429.852532423	370.724734758	311.596963882	252.469460889	193.344636241	134.246545842	75.410976487	-29.7888780938	-79.3032760382	-139.191394645	-212.349026766	-297.545159229	-385.358361237	-473.720177614
R00279 + C00282 = R00157 + C00001	-30.3739108309	658.56865333	0.678961835097	-14.7212844568	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00279 = R00157 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C=O = O=CCC(O)C(O)C=O	4	244.673987453	27.7378061385	441.63252864	382.504727998	323.376927356	264.249126703	205.121325956	145.993524252	86.8657129893	-31.391056557	-90.529473967	-149.763066352	441.63252864	382.504727998	323.376927356	264.249126703	205.121325956	145.993524252	86.8657129893	-31.391056557	-90.529473967	-149.763066352	-209.912260446	-276.545688509	-354.657859559	-425.188784639
R00152 + C00282 = R00272 + C00001	-28.871830468	626.000471798	0.656434851807	-14.2328532787	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00152 = R00272 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)C(=O)O = O=C(O)CCC(=O)CO	4	192.605200427	2.90827060017	436.301392	377.104853166	317.319797409	253.616136747	184.721343079	121.736002081	62.0897749069	-56.2249573638	-115.353677095	-174.485328784	436.301392	377.104853166	317.319797409	253.616136747	184.721343079	121.736002081	62.0897749069	-56.2249573638	-115.353677095	-174.485328784	-233.650858607	-293.132708359	-354.411733757	-416.614212401
R00243 + C00282 = R00224 + C00001	-29.2951470158	635.178842354	0.562394538529	-12.1938665042	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00243 = R00224 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)CO = O=CC(O)CC(=O)CO	4	221.280587765	16.5824233826	430.48404408	371.356243432	312.228442727	253.100641454	193.972834496	134.844970691	75.716538434	-42.6083473907	-102.349067418	-166.365586126	430.48404408	371.356243432	312.228442727	253.100641454	193.972834496	134.844970691	75.716538434	-42.6083473907	-102.349067418	-166.365586126	-243.26496887	-325.465052181	-404.412542135	-489.428884869
R00344 + C00282 = R00193 + C00001	-31.7647238849	688.724331508	0.665896588011	-14.4380031161	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00344 = R00193 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)CO = CC(=O)C(O)C(C)=O	4	274.822918182	42.1146332114	456.022280658	396.894480004	337.766679245	278.63887742	219.511064946	160.383145991	101.254163156	-17.1219227177	-76.8750942298	-137.190341737	456.022280658	396.894480004	337.766679245	278.63887742	219.511064946	160.383145991	101.254163156	-17.1219227177	-76.8750942298	-137.190341737	-197.6961095	-257.289268127	-316.475742057	-375.609564496
R00188 + C00282 = R00263 + C00001	-29.6321298639	642.485321315	0.782316571421	-16.9622270174	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00188 = R00263 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(O)CO = CC(O)C(O)C(=O)CO	4	228.587328891	20.0667178864	433.967834697	374.84003405	315.71223335	256.584432122	197.456625617	138.32876635	79.2003794616	-39.1195395818	-98.8171634992	-162.535544039	433.967834697	374.84003405	315.71223335	256.584432122	197.456625617	138.32876635	79.2003794616	-39.1195395818	-98.8171634992	-162.535544039	-238.571328548	-317.2264932	-379.527007869	-422.115845892
R00222 + C00282 = R00300 + C00001	-28.6571932523	621.346696956	1.00645959697	-21.8221073045	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00222 = R00300 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(=O)CCO = O=C(O)CC(=O)CCO	4	187.948763633	0.687800920208	434.080377745	374.864155186	314.901343739	250.405568692	181.717072791	119.391364691	59.8576206875	-58.4471586235	-117.605089498	-177.026208879	434.080377745	374.864155186	314.901343739	250.405568692	181.717072791	119.391364691	59.8576206875	-58.4471586235	-117.605089498	-177.026208879	-238.758680155	-310.9388348	-392.023955327	-463.701304653
R00264 + C00282 = R00231 + C00001	-31.6319384603	685.845271292	0.73446922181	-15.9247983912	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00264 = R00231 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)CO = O=CC(=O)CC(O)CO	4	271.926009888	40.733212757	454.675175912	395.547375227	336.419574159	277.291769247	218.163925901	159.035698231	99.9036281054	-18.8129161359	-81.4945797403	-155.941995544	454.675175912	395.547375227	336.419574159	277.291769247	218.163925901	159.035698231	99.9036281054	-18.8129161359	-81.4945797403	-155.941995544	-237.142085642	-307.364678016	-368.442646288	-427.783365257
R00342 + C00282 = R00192 + C00001	-27.5763238075	597.911231611	0.653082383044	-14.1601648834	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00342 = R00192 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CC(=O)O = O=CC(O)CCC(=O)O	4	176.92751406	-4.56779506292	416.417416739	357.275376757	298.008339568	237.744137307	175.03197739	113.995608173	54.5892549521	-63.6995240659	-122.837611069	-182.06486625	416.417416739	357.275376757	298.008339568	237.744137307	175.03197739	113.995608173	54.5892549521	-63.6995240659	-122.837611069	-182.06486625	-242.139095817	-307.740832056	-381.65229161	-448.20869075
R00120 + C00282 = R00300 + C00001	-26.4308511559	573.075036304	0.599414020647	-12.9965247664	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00120 = R00300 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)C(O)CO = O=C(O)CC(=O)CCO	4	153.271543301	-15.8483875291	403.956395746	344.814060908	285.544818943	225.306862542	163.130125441	102.617890651	43.3001942238	-74.9890885087	-134.225849096	-194.396104963	403.956395746	344.814060908	285.544818943	225.306862542	163.130125441	102.617890651	43.3001942238	-74.9890885087	-134.225849096	-194.396104963	-261.07437167	-344.332365276	-442.78481632	-541.245392523
R00264 + C00282 = R00210 + C00001	-26.589375466	576.512168323	0.840350675356	-18.220525361	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00264 = R00210 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)C(O)CO = O=CC(=O)C(O)CCO	4	162.592585548	-11.4035528605	402.539028107	343.411227423	284.283426348	225.155621381	166.027777479	106.899544249	47.7674185182	-70.9552404672	-133.692332805	-208.678736662	402.539028107	343.411227423	284.283426348	225.155621381	166.027777479	106.899544249	47.7674185182	-70.9552404672	-133.692332805	-208.678736662	-294.12862376	-378.063284939	-449.149010462	-510.427028169
R00243 + C00282 = R00235 + C00001	-28.3830650106	615.403034713	0.537725113681	-11.6589828011	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00243 = R00235 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(=O)CO = O=CCC(O)C(=O)CO	4	201.504780124	7.15212652611	421.053747223	361.925946575	302.798145871	243.670344597	184.542537639	125.414673834	66.2862415772	-52.0386442104	-111.779360562	-175.795514243	421.053747223	361.925946575	302.798145871	243.670344597	184.542537639	125.414673834	66.2862415772	-52.0386442104	-111.779360562	-175.795514243	-252.66084776	-332.964053445	-395.182832508	-452.327302826
R00131 + C00282 = R00187 + C00001	-28.2831819126	613.237364389	1.03443679428	-22.4287102951	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00131 = R00187 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C(=O)O = O=CCCC(O)C(=O)O	4	193.431905032	3.30249317658	423.105348565	363.94586569	304.519254603	243.518789322	181.541357196	121.655809328	62.4393281648	-55.8263590422	-114.955730758	-174.098338146	423.105348565	363.94586569	304.519254603	243.518789322	181.541357196	121.655809328	62.4393281648	-55.8263590422	-114.955730758	-174.098338146	-233.373186281	-293.885643177	-362.055580923	-444.30613455
R00259 + C00282 = R00299 + C00001	-29.8219770728	646.601597991	0.683106330271	-14.8111456086	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00259 = R00299 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(C(O)CO)C(O)CO = CC(O)C(=O)C(O)CO	4	232.706403982	22.0309411227	435.926678906	376.798878264	317.671077612	258.543276868	199.415475207	140.287664365	81.1597617223	-37.107053906	-96.3362825042	-156.42986654	435.926678906	376.798878264	317.671077612	258.543276868	199.415475207	140.287664365	81.1597617223	-37.107053906	-96.3362825042	-156.42986654	-222.19447957	-297.668787673	-372.861743661	-441.295079831
R00279 + C00282 = R00128 + C00001	-28.7956817694	624.349411907	0.644317605019	-13.9701265278	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00279 = R00128 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)C=O = O=CC(O)CC(O)C=O	4	210.454713165	11.4199939605	425.314779644	366.186979002	307.059178359	247.931377701	188.803576896	129.675774624	70.547957675	-47.7094373541	-106.853539171	-166.143797783	425.314779644	366.186979002	307.059178359	247.931377701	188.803576896	129.675774624	70.547957675	-47.7094373541	-106.853539171	-166.143797783	-226.842509667	-297.710392833	-387.686798451	-462.866279142
R00202 + C00282 = R00234 + C00001	-30.8873292775	669.700617761	0.562072743045	-12.1868893183	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00202 = R00234 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)C=O = CC(=O)CC(=O)C=O	4	279.611652782	44.3981904577	434.488540403	375.361128669	316.237216251	257.148213098	198.400128847	142.412007387	94.6848722001	-13.0553360245	-72.2903633684	-134.031063532	434.488540403	375.361128669	316.237216251	257.148213098	198.400128847	142.412007387	94.6848722001	-13.0553360245	-72.2903633684	-134.031063532	-206.619373447	-291.609400757	-379.864728599	-468.511965397
R00330 + C00282 = R00139 + C00001	-29.7883569124	645.872643993	0.619478794591	-13.4315701985	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00330 = R00139 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(=O)CO = O=C(CO)CC(=O)CO	4	232.364389915	21.8678482042	435.032890206	375.905090246	316.777296423	257.64956397	198.522445187	139.401460512	80.3415590996	-32.4474580174	-79.3620013214	-136.074840184	435.032890206	375.905090246	316.777296423	257.64956397	198.522445187	139.401460512	80.3415590996	-32.4474580174	-79.3620013214	-136.074840184	-211.655590736	-298.066291262	-386.508276241	-475.174760062
R00211 + C00282 = R00181 + C00001	-28.8788846624	626.153421194	0.743655594612	-16.1239777852	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00211 = R00181 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)CO = CC(O)CC(O)C(=O)O	4	205.462768231	9.03953378034	429.729451704	370.579322345	311.236215332	250.533599254	187.900062076	127.477939895	68.1843838408	-50.0900286424	-109.218525656	-168.351596207	429.729451704	370.579322345	311.236215332	250.533599254	187.900062076	127.477939895	68.1843838408	-50.0900286424	-109.218525656	-168.351596207	-227.53180882	-287.172271469	-350.541260459	-426.853908992
R00131 + C00282 = R00192 + C00001	-27.9908387665	606.898765678	0.708079668041	-15.3526187662	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00131 = R00192 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C(=O)O = O=CC(O)CCC(=O)O	4	173.799057837	-6.05963152376	427.038114817	367.843572477	308.077091338	244.47997171	175.718967066	112.764283707	53.12152283	-65.1928365697	-124.321675212	-183.45454804	427.038114817	367.843572477	308.077091338	244.47997171	175.718967066	112.764283707	53.12152283	-65.1928365697	-124.321675212	-183.45454804	-242.632017245	-302.209229279	-363.54718623	-424.81303723
R00268 + C00282 = R00176 + C00001	-29.5327615833	640.330813288	0.465460702622	-10.0921422273	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00268 = R00176 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)C(=O)O = O=C(O)CCCC(=O)O	4	200.447987236	6.64818399024	446.542769202	387.337278445	327.457804163	262.684224916	189.994854808	125.636327491	65.8441208075	-52.4864474897	-111.614931388	-170.742800357	446.542769202	387.337278445	327.457804163	262.684224916	189.994854808	125.636327491	65.8441208075	-52.4864474897	-111.614931388	-170.742800357	-229.870607831	-288.998409156	-348.126209866	-407.254010514
R00271 + C00282 = R00239 + C00001	-29.5372896301	640.428990625	0.742047771222	-16.0891168781	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00271 = R00239 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)CO = CC(O)C(O)C(O)C=O	4	226.534377194	19.0877467976	432.982368475	373.854567834	314.726767192	255.598966549	196.471165892	137.343365095	78.215562907	-40.0402085194	-99.1695556876	-158.312798955	432.982368475	373.854567834	314.726767192	255.598966549	196.471165892	137.343365095	78.215562907	-40.0402085194	-99.1695556876	-158.312798955	-217.592825823	-278.065964451	-343.680287427	-409.672196636
R00168 + C00282 = R00322 + C00001	-26.4417078794	573.310432326	0.408682147378	-8.86106675361	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00168 = R00322 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)CO = O=C(O)CCC(O)CO	4	151.740468216	-16.5784963984	404.995844399	345.858719027	286.638936172	226.702069066	164.101971308	102.215212826	42.6016650764	-75.7117626859	-134.841998711	-193.988911421	404.995844399	345.858719027	286.638936172	226.702069066	164.101971308	102.215212826	42.6016650764	-75.7117626859	-134.841998711	-193.988911421	-253.305770002	-314.185147511	-383.868135743	-467.234348156
R00271 + C00282 = R00154 + C00001	-27.8851962356	604.60821904	0.603307874454	-13.0809514991	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00271 = R00154 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)CO = O=CC(O)CC(O)CO	4	190.71355905	2.00622199336	415.900933179	356.773132537	297.645331894	238.517531243	179.389730505	120.261928904	61.1341186594	-57.122538861	-116.259938479	-175.483415218	415.900933179	356.773132537	297.645331894	238.517531243	179.389730505	120.261928904	61.1341186594	-57.122538861	-116.259938479	-175.483415218	-235.537997203	-301.848045058	-386.131250563	-478.066394139
R00288 + C00282 = R00351 + C00001	-31.5837999097	684.801528833	0.668630892729	-14.4972884478	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00288 = R00351 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C=O = CC(=O)C(O)CC=O	4	270.906816112	40.2471997433	454.142012301	395.014211659	335.886411015	276.758610355	217.630809526	158.503007012	99.3751876442	-18.8824732858	-78.0289772535	-137.341781238	454.142012301	395.014211659	335.886411015	276.758610355	217.630809526	158.503007012	99.3751876442	-18.8824732858	-78.0289772535	-137.341781238	-198.138598642	-265.401252069	-328.594956103	-385.379048477
R00211 + C00282 = R00339 + C00001	-25.0644163047	543.44792754	0.55995860189	-12.141050404	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00211 = R00339 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)CO = O=C(O)C(O)CCCO	4	122.757274577	-30.3994297747	390.290488149	331.14035879	271.797251777	211.094635699	148.461098521	88.03897634	28.7454202858	-89.5289921974	-148.657489211	-207.790559762	390.290488149	331.14035879	271.797251777	211.094635699	148.461098521	88.03897634	28.7454202858	-89.5289921974	-148.657489211	-207.790559762	-266.970772375	-326.611235024	-389.980224014	-466.292872547
R00240 + C00282 = R00234 + C00001	-30.3083387917	657.146917098	0.852354529123	-18.4807935182	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00240 = R00234 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(=O)CO = CC(=O)CC(=O)C=O	4	242.963999709	26.9223809311	441.105297156	381.977486044	322.849580731	263.720737443	204.582901211	145.382803634	86.1027566026	-32.2119964933	-91.3404713544	-150.468339588	441.105297156	381.977486044	322.849580731	263.720737443	204.582901211	145.382803634	86.1027566026	-32.2119964933	-91.3404713544	-150.468339588	-209.59614699	-268.723948308	-327.851749017	-386.979549665
R00146 + C00282 = R00298 + C00001	-29.3020730244	635.329012419	0.796961820626	-17.2797660429	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00146 = R00298 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC(=O)O = CC(=O)CCC(=O)O	4	212.578593071	12.4327878938	435.188449424	376.050082452	316.818039651	256.77225579	193.671435258	131.325120582	71.6226893555	-46.7014264563	-105.831403956	-164.97476183	435.188449424	376.050082452	316.818039651	256.77225579	193.671435258	131.325120582	71.6226893555	-46.7014264563	-105.831403956	-164.97476183	-224.256494808	-284.829849695	-353.266695176	-435.731169736
R00188 + C00282 = R00174 + C00001	-29.8603411323	647.433409448	0.528275528685	-11.4540964265	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00188 = R00174 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(O)CO = O=C(CO)CC(O)CO	4	233.535394161	22.4262535982	436.327414362	377.199613715	318.071813014	258.944011782	199.816205239	140.688345575	81.5599547313	-36.7603994217	-96.461976115	-160.219612501	436.327414362	377.199613715	318.071813014	258.944011782	199.816205239	140.688345575	81.5599547313	-36.7603994217	-96.461976115	-160.219612501	-236.622816173	-317.562138561	-386.439886758	-447.148862852
R00230 + C00282 = R00206 + C00001	-29.3626820474	636.643140287	0.269752984466	-5.84879769682	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00230 = R00206 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CCO = O=C(O)CC(O)CCO	4	202.368010645	7.5637668601	441.842537451	382.667315098	323.079414141	260.399568864	191.220756234	126.725149778	66.7780958013	-51.5729731258	-110.704045501	-169.855921762	441.842537451	382.667315098	323.079414141	260.399568864	191.220756234	126.725149778	66.7780958013	-51.5729731258	-110.704045501	-169.855921762	-229.221183566	-290.509306137	-361.649125588	-445.900558404
R00255 + C00282 = R00232 + C00001	-30.0691588237	651.961005073	0.483149466541	-10.475670891	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00255 = R00232 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)CO = CC(=O)C(O)C(C)O	4	238.066373936	24.586897811	438.481553527	379.353752885	320.225952243	261.098151597	201.970350909	142.842549806	83.7147445543	-34.5413638073	-93.673770196	-152.847229907	438.481553527	379.353752885	320.225952243	261.098151597	201.970350909	142.842549806	83.7147445543	-34.5413638073	-93.673770196	-152.847229907	-212.395051628	-273.784727738	-335.472041766	-395.151790915
R00348 + C00282 = R00135 + C00001	-29.8922447387	648.125145036	0.778431711318	-16.8779952864	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00348 = R00135 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(=O)CCO = CCC(=O)C(=O)C=O	4	234.230402968	22.7576756817	436.652544656	377.524744014	318.39694337	259.269142705	200.141341825	141.013538803	81.8857143576	-36.3725050604	-95.524082472	-154.887260044	436.652544656	377.524744014	318.39694337	259.269142705	200.141341825	141.013538803	81.8857143576	-36.3725050604	-95.524082472	-154.887260044	-216.158149169	-287.240658497	-371.46020349	-459.605449068
R00142 + C00282 = R00302 + C00001	-29.8399437559	646.991152513	0.662764953987	-14.3701028706	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00142 = R00302 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(O)CO = CC(=O)C(=O)CCO	4	233.096289028	22.2168618087	436.111964198	376.984163556	317.85636291	258.728562223	199.600761134	140.472956011	81.3451105576	-36.9154190248	-96.0879337272	-155.654312211	436.111964198	376.984163556	317.85636291	258.728562223	199.600761134	140.472956011	81.3451105576	-36.9154190248	-96.0879337272	-155.654312211	-218.484678012	-293.300216673	-375.029858228	-446.004931094
R00263 + C00282 = R00232 + C00001	-30.9836239737	671.788484179	0.480398638559	-10.4160273012	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00263 = R00232 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)CO = CC(=O)C(O)C(C)O	4	257.893857861	34.0418370341	447.936483485	388.808682844	329.680882202	270.553081556	211.425280877	152.297479857	93.1696754395	-25.0863412186	-84.2179153495	-143.38319086	447.936483485	388.808682844	329.680882202	270.553081556	211.425280877	152.297479857	93.1696754395	-25.0863412186	-84.2179153495	-143.38319086	-202.861714773	-264.173284165	-329.739926194	-406.954003497
R00344 + C00282 = R00198 + C00001	-29.2190457736	633.528811416	0.668478777105	-14.4939902691	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00344 = R00198 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(=O)CO = CC(=O)CC(=O)CO	4	220.019133774	15.9808860988	429.148647708	370.020847746	310.893053898	251.765321197	192.638199937	133.517190499	74.4570417408	-38.3562328166	-85.3507478725	-141.665195217	429.148647708	370.020847746	310.893053898	251.765321197	192.638199937	133.517190499	74.4570417408	-38.3562328166	-85.3507478725	-141.665195217	-216.16742501	-302.224977	-390.623612148	-479.285662303
R00148 + C00282 = R00285 + C00001	-28.8421711006	625.357395912	0.386603148006	-8.38234878544	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00148 = R00285 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C(=O)O = CCCC(=O)C(=O)O	4	200.525910413	6.68534245704	431.503871977	372.253395357	312.041445442	248.11559529	184.911737707	125.031096422	65.8214154299	-52.4434080818	-111.572523019	-170.712641585	431.503871977	372.253395357	312.041445442	248.11559529	184.911737707	125.031096422	65.8214154299	-52.4434080818	-111.572523019	-170.712641585	-229.962894851	-290.254972274	-357.398156405	-438.74471185
R00299 + C00282 = R00308 + C00001	-29.0412134292	629.673041632	0.865739644229	-18.7710102534	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00299 = R00308 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)CO = CC(O)C(=O)C(C)O	4	215.778374194	13.9586363655	427.853361868	368.725561226	309.597760583	250.469959931	191.34215918	132.21435745	73.0865459169	-45.1702533194	-104.308938909	-163.545044185	427.853361868	368.725561226	309.597760583	250.469959931	191.34215918	132.21435745	73.0865459169	-45.1702533194	-104.308938909	-163.545044185	-223.704741988	-289.987620346	-368.361814869	-452.424854949
R00324 + C00282 = R00121 + C00001	-27.005490585	585.534397139	0.425961917084	-9.23572758421	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00324 = R00121 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC(=O)O = CCC(=O)CC(=O)O	4	163.667358257	-10.8910364624	410.979535828	351.840216463	292.599087128	232.496876322	169.587195851	107.840837281	48.2827249573	-70.0245753054	-129.164064864	-188.403646214	410.979535828	351.840216463	292.599087128	232.496876322	169.587195851	107.840837281	48.2827249573	-70.0245753054	-129.164064864	-188.403646214	-248.598366621	-315.254306311	-396.120642655	-483.686564904
R00271 + C00282 = R00304 + C00001	-27.9759477796	606.575898555	0.602606883288	-13.0657525739	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00271 = R00304 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)CO = O=CCC(O)C(O)CO	4	192.681242299	2.94453194746	416.839235954	357.711435312	298.58363467	239.455834019	180.328033288	121.200231751	62.0724221525	-56.1841642976	-115.320917884	-174.537940448	416.839235954	357.711435312	298.58363467	239.455834019	180.328033288	121.200231751	62.0724221525	-56.1841642976	-115.320917884	-174.537940448	-234.528589134	-300.25469208	-381.508296791	-470.20311744
R00211 + C00282 = R00322 + C00001	-28.2085917863	611.620097541	0.709791363356	-15.3897318298	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00211 = R00322 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CC(O)CO = O=C(O)CCC(O)CO	4	177.641820318	-4.22717079168	429.755804713	370.585001022	311.0389265	248.621322538	179.669033331	114.989256443	54.9927287532	-63.3642891778	-122.493542301	-181.626688469	429.755804713	370.585001022	311.0389265	248.621322538	179.669033331	114.989256443	54.9927287532	-63.3642891778	-122.493542301	-181.626688469	-240.806908644	-300.447372049	-363.816361115	-440.129009655
R00118 + C00282 = R00285 + C00001	-23.6868300664	513.57903384	0.498335131354	-10.8049272347	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00118 = R00285 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C(=O)O = CCCC(=O)C(=O)O	4	91.7036019259	-45.2076923197	376.659563165	317.452922388	257.616773217	195.116892998	132.851943262	73.1206352098	13.9267767868	-104.336160441	-163.464027837	-222.591835154	376.659563165	317.452922388	257.616773217	195.116892998	132.851943262	73.1206352098	13.9267767868	-104.336160441	-163.464027837	-222.591835154	-281.719636463	-340.847437171	-399.97523782	-459.103038462
R00288 + C00282 = R00306 + C00001	-31.1372768967	675.119994538	0.362943497494	-7.8693590599	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00288 = R00306 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)C=O = CC(=O)CC(O)C=O	4	261.225260372	35.6304505155	449.525304299	390.397503657	331.269703013	272.141902349	213.014101483	153.886298598	94.7584755199	-23.4995935518	-82.6498082791	-141.999757395	449.525304299	390.397503657	331.269703013	272.141902349	213.014101483	153.886298598	94.7584755199	-23.4995935518	-82.6498082791	-141.999757395	-203.171532388	-274.338570031	-361.629797746	-453.16682444
R00168 + C00282 = R00206 + C00001	-25.9461161678	562.564988057	0.297029981175	-6.44021890348	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00168 = R00206 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)C(O)CO = O=C(O)CC(O)CCO	4	141.880273128	-21.2804316334	399.407951018	340.271639563	281.059914424	221.196233251	158.961966706	97.4349875982	37.8919906917	-80.4129164951	-139.543074301	-198.689979189	399.407951018	340.271639563	281.059914424	221.196233251	158.961966706	97.4349875982	37.8919906917	-80.4129164951	-139.543074301	-198.689979189	-258.006836988	-318.886214419	-388.569202642	-471.935415056
R00238 + C00282 = R00150 + C00001	-31.4074973012	680.978926859	0.863440533887	-18.7211608279	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00238 = R00150 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C=O = CC(O)CC(=O)C=O	4	267.084181587	38.4243372338	452.319212369	393.191411727	334.063611083	274.935810417	215.808009531	156.680206454	97.5523814542	-20.7058989416	-79.8580295442	-139.226627229	452.319212369	393.191411727	334.063611083	274.935810417	215.808009531	156.680206454	97.5523814542	-20.7058989416	-79.8580295442	-139.226627229	-200.542463749	-271.773760861	-356.075636695	-444.233008354
R00238 + C00282 = R00171 + C00001	-26.1649436567	567.309616611	0.508714749881	-11.0299786427	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00238 = R00171 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)C=O = CCC(O)C(=O)C=O	4	153.414878395	-15.7800367184	398.114824852	338.98702421	279.859223566	220.731422901	161.603622028	102.475819073	43.347995294	-74.9101508145	-134.061060688	-193.417457462	398.114824852	338.98702421	279.859223566	220.731422901	161.603622028	102.475819073	43.347995294	-74.9101508145	-134.061060688	-193.417457462	-254.611918341	-324.688678215	-401.022924003	-467.007030321
R00188 + C00282 = R00195 + C00001	-26.9929923363	585.263409485	0.654989281468	-14.2015103503	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00188 = R00195 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)C(O)CO = O=C(CO)C(O)CCO	4	171.365362226	-7.22016425585	406.681057972	347.553257325	288.425456624	229.297655386	170.169848787	111.041988571	51.913592195	-66.4073704301	-126.114476328	-189.927172013	406.681057972	347.553257325	288.425456624	229.297655386	170.169848787	111.041988571	51.913592195	-66.4073704301	-126.114476328	-189.927172013	-266.858737547	-351.556131201	-428.661698622	-492.5806932
R00230 + C00282 = R00339 + C00001	-26.9960419362	585.329531063	0.459893690609	-9.97143799446	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00230 = R00339 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)C(O)CCO = O=C(O)C(O)CCCO	4	163.4567765	-10.9914545348	410.880216621	351.724854683	292.33186352	231.293820193	168.06792838	107.470197257	48.1555640718	-70.1214199831	-129.251814467	-188.403622934	410.880216621	351.724854683	292.33186352	231.293820193	168.06792838	107.470197257	48.1555640718	-70.1214199831	-129.251814467	-188.403622934	-247.768877959	-309.056999852	-380.196819235	-464.448252044
R00259 + C00282 = R00178 + C00001	-28.5864978119	619.813874883	0.652282917575	-14.1428308331	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00259 = R00178 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(C(O)CO)C(O)CO = O=C(CCO)C(O)CO	4	205.918646481	9.25692400285	423.152727907	364.024927264	304.897126612	245.769325862	186.641524141	127.513712704	68.3858041109	-49.8816660706	-109.116841116	-169.26949272	423.152727907	364.024927264	304.897126612	245.769325862	186.641524141	127.513712704	68.3858041109	-49.8816660706	-109.116841116	-169.26949272	-235.587923089	-314.501320894	-398.05213026	-485.197618719
R00144 + C00282 = R00346 + C00001	-27.4420925418	595.000822596	0.3173023496	-6.87976540915	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00144 = R00346 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C=O = CC(O)C(=O)CC=O	4	184.097724406	-1.14860666291	407.66017571	348.532381146	289.404641277	230.277448345	171.155722726	112.088465673	53.5462498432	-47.9390122529	-100.361433827	-161.235671932	407.66017571	348.532381146	289.404641277	230.277448345	171.155722726	112.088465673	53.5462498432	-47.9390122529	-100.361433827	-161.235671932	-234.398274328	-319.688249055	-407.984845273	-496.636362932
R00216 + C00282 = R00165 + C00001	-32.2695265612	699.669488376	0.544528596565	-11.8064962572	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00216 = R00165 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(=O)CO = CC(=O)C(=O)CC=O	4	280.491051191	44.8175406154	463.995903758	404.867421858	345.73281835	286.537946838	226.823024722	165.242818014	104.261541233	-14.3441709568	-73.4756975951	-132.606977172	463.995903758	404.867421858	345.73281835	286.537946838	226.823024722	165.242818014	104.261541233	-14.3441709568	-73.4756975951	-132.606977172	-191.766144572	-251.20313978	-313.071473127	-385.966797837
R00184 + C00282 = R00121 + C00001	-28.6475510075	621.137633322	0.475888411188	-10.3182363258	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00184 = R00121 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C(=O)O = CCC(=O)CC(=O)O	4	185.974209055	-0.253785697206	434.911700956	375.727261827	316.052546057	252.843817937	183.155926834	118.846652677	58.9544493321	-59.3910705174	-118.533810731	-177.802164637	434.911700956	375.727261827	316.052546057	252.843817937	183.155926834	118.846652677	58.9544493321	-59.3910705174	-118.533810731	-177.802164637	-238.256133717	-306.163125877	-388.194884058	-475.982594469
R00271 + C00282 = R00337 + C00001	-26.1542819239	567.078448388	0.886281504336	-19.2163998913	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00271 = R00337 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)C(O)CO = O=CC(O)C(O)CCO	4	153.1838184	-15.8902200485	398.004433459	338.876632817	279.748832175	220.621031529	161.493230844	102.365429761	43.2376247077	-75.0184618191	-134.150672104	-193.322405411	398.004433459	338.876632817	279.748832175	220.621031529	161.493230844	102.365429761	43.2376247077	-75.0184618191	-134.150672104	-193.322405411	-252.874038545	-315.237439401	-387.33194105	-471.457379406
R00173 + C00282 = R00298 + C00001	-29.0347898834	629.533765991	0.828714318442	-17.9682252883	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00173 = R00298 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C(=O)O = CC(=O)CCC(=O)O	4	194.374840219	3.75214149896	438.916449336	379.743622442	320.177956863	257.609522648	188.152802863	123.057918301	62.9808782101	-55.3858173204	-114.51463443	-173.642536725	438.916449336	379.743622442	320.177956863	257.609522648	188.152802863	123.057918301	62.9808782101	-55.3858173204	-114.51463443	-173.642536725	-232.770347532	-291.89814919	-351.025949934	-410.153750585
R00249 + C00282 = R00283 + C00001	-30.3504881155	658.060800844	0.753391870564	-16.335080207	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00249 = R00283 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)C(O)C(O)CO = CC(O)C(O)C(O)CO	4	244.166189125	27.4956572936	441.390275679	382.262475038	323.134674396	264.006873753	204.879073099	145.751272332	86.6234704401	-31.6322683955	-90.761319422	-149.901614969	441.390275679	382.262475038	323.134674396	264.006873753	204.879073099	145.751272332	86.6234704401	-31.6322683955	-90.761319422	-149.901614969	-209.153482438	-269.443925813	-336.308479594	-417.168471968
R00336 + C00282 = R00247 + C00001	-27.6472531831	599.449125879	0.713565835292	-15.471570119	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00336 = R00247 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(=O)CO = CCC(=O)C(=O)CO	4	185.554472024	-0.453941608939	413.440757782	354.31295714	295.185156498	236.057355848	176.929555121	117.801753625	58.6739444424	-59.5825963164	-118.718934538	-177.931804597	413.440757782	354.31295714	295.185156498	236.057355848	176.929555121	117.801753625	58.6739444424	-59.5825963164	-118.718934538	-177.931804597	-237.881078097	-303.225453067	-382.939054952	-470.944843626
R00144 + C00282 = R00161 + C00001	-27.7001419626	600.59586304	0.836541900564	-18.1379433151	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00144 = R00161 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)C=O = CCC(=O)C(O)C=O	4	186.713483145	0.0987447405101	413.970738527	354.842937907	295.715137486	236.587339052	177.459560482	118.331980369	59.2063667104	-58.9199052683	-117.962697584	-177.443649864	413.970738527	354.842937907	295.715137486	236.587339052	177.459560482	118.331980369	59.2063667104	-58.9199052683	-117.962697584	-177.443649864	-237.640817687	-297.26128008	-356.456705907	-415.591522033
R00347 + C00282 = R00302 + C00001	-32.6865946316	708.712379131	0.39266613793	-8.51380683591	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00347 = R00302 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CCO = CC(=O)C(=O)CCO	4	294.817749047	51.6493735405	465.544027232	406.41622659	347.288425948	288.160625302	229.032824616	169.905023531	110.777218462	-7.47886988818	-66.6110973539	-125.783061895	465.544027232	406.41622659	347.288425948	288.160625302	229.032824616	169.905023531	110.777218462	-7.47886988818	-66.6110973539	-125.783061895	-185.34236016	-247.993325968	-319.575901721	-388.453766898
R00119 + C00282 = R00285 + C00001	-27.0512293756	586.526107883	0.558669360754	-12.113097014	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00119 = R00285 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(=O)CCCO = CCCC(=O)C(=O)O	4	164.650675969	-10.4221313185	411.445124167	352.238483389	292.402334218	229.902453999	167.637504263	107.906196211	48.712337788	-69.5505994397	-128.678466836	-187.806274153	411.445124167	352.238483389	292.402334218	229.902453999	167.637504263	107.906196211	48.712337788	-69.5505994397	-128.678466836	-187.806274153	-246.934075462	-306.06187617	-365.189676819	-424.317477461
R00263 + C00282 = R00220 + C00001	-25.3192083704	548.972341848	0.556194850753	-12.0594445638	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00263 = R00220 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)CO = CCC(O)C(=O)CO	4	135.077677891	-24.5243189952	389.370399815	330.242599174	271.114798531	211.986997879	152.859197135	93.7313954641	34.6035845337	-83.6531484579	-142.791232109	-202.021346048	389.370399815	330.242599174	271.114798531	211.986997879	152.859197135	93.7313954641	34.6035845337	-83.6531484579	-142.791232109	-202.021346048	-262.123714795	-327.978222378	-404.676815771	-487.1356328
R00210 + C00282 = R00171 + C00001	-29.1238414039	631.464585512	0.61111297441	-13.2501820668	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00210 = R00171 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CCO = CCC(O)C(=O)C=O	4	217.569955825	14.8129704553	428.707623384	369.579822742	310.4520221	251.324221454	192.196420769	133.068619691	73.9408146901	-44.3152661054	-103.447424669	-162.618677997	428.707623384	369.579822742	310.4520221	251.324221454	192.196420769	133.068619691	73.9408146901	-44.3152661054	-103.447424669	-162.618677997	-222.168760372	-284.595236156	-353.330600247	-417.695736545
R00283 + C00282 = R00334 + C00001	-28.445764357	616.762485077	0.793743007573	-17.2099755769	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00283 = R00334 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)CO = CC(O)C(O)C(C)O	4	202.867873602	7.80213164184	421.696749559	362.568948918	303.441148276	244.313347633	185.185546979	126.057746217	66.929944367	-51.3257898333	-110.454798602	-169.594659794	421.696749559	362.568948918	303.441148276	244.313347633	185.185546979	126.057746217	66.929944367	-51.3257898333	-110.454798602	-169.594659794	-228.841029868	-288.981650405	-351.933280851	-413.613810438
R00181 + C00282 = R00212 + C00001	-28.392876602	615.615770128	0.648272754075	-14.0558822678	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00181 = R00212 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C(=O)O = CC(O)CCC(=O)O	4	179.589215044	-3.29853562836	432.744724116	373.590570707	314.203431059	252.83528076	184.323395117	116.848026022	56.0190420593	-62.4455373827	-121.575260401	-180.703253303	432.744724116	373.590570707	314.203431059	252.83528076	184.323395117	116.848026022	56.0190420593	-62.4455373827	-121.575260401	-180.703253303	-239.83107317	-298.958875735	-358.086676569	-417.214477229
R00347 + C00282 = R00247 + C00001	-29.6222243482	642.270549428	0.680705684942	-14.7590946962	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00347 = R00247 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(=O)CCO = CCC(=O)C(=O)CO	4	228.375919134	19.9659049737	433.860559069	374.732758428	315.604957785	256.477157139	197.349356453	138.221555365	79.093750259	-39.1623420947	-98.2946059558	-157.466934286	433.860559069	374.732758428	315.604957785	256.477157139	197.349356453	138.221555365	79.093750259	-39.1623420947	-98.2946059558	-157.466934286	-217.02985409	-279.715471193	-351.537106935	-420.864585161
R00257 + C00282 = R00307 + C00001	-30.4271732566	659.723491908	0.795751296666	-17.2535194019	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00257 = R00307 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)C=O = O=CCCC(=O)C=O	4	245.828776935	28.2884793556	442.183296243	383.055495601	323.927694958	264.799894297	205.672093464	146.544290911	87.4164711537	-30.8412327569	-89.9881386879	-149.306057025	442.183296243	383.055495601	323.927694958	264.799894297	205.672093464	146.544290911	87.4164711537	-30.8412327569	-89.9881386879	-149.306057025	-210.24775145	-282.235219494	-379.641996584	-483.020322112
R00272 + C00282 = R00298 + C00001	-31.8640545702	690.878024395	0.997677096107	-21.6316846818	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00272 = R00298 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(=O)CO = CC(=O)CCC(=O)O	4	269.308868304	39.4852019296	461.059178328	401.922674454	342.708944495	282.819222384	220.294981219	158.314371025	98.6690591461	-19.6483081108	-78.77725049	-137.910867156	461.059178328	401.922674454	342.708944495	282.819222384	220.294981219	158.314371025	98.6690591461	-19.6483081108	-78.77725049	-137.910867156	-197.096126353	-256.784744699	-320.481433975	-397.389874366
R00263 + C00282 = R00338 + C00001	-29.4262713792	638.021887357	0.478430307443	-10.3733498475	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00263 = R00338 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(=O)CO = CC(O)CC(=O)CO	4	224.127217383	17.939867934	431.834598313	372.706797672	313.578997029	254.451196376	195.323395621	136.195593846	77.0677818747	-41.1890656456	-100.32819039	-159.568707695	431.834598313	372.706797672	313.578997029	254.451196376	195.323395621	136.195593846	77.0677818747	-41.1890656456	-100.32819039	-159.568707695	-219.774359516	-286.592327081	-369.037209481	-460.171820477
R00239 + C00282 = R00333 + C00001	-28.4756482069	617.410428205	0.613969720267	-13.3121221733	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00239 = R00333 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C=O = CC(O)C(O)CC=O	4	203.51577499	8.11109006893	422.005788229	362.877987588	303.750186945	244.622386295	185.494585569	126.366784085	67.2389750128	-51.0175535653	-110.153781189	-169.365558698	422.005788229	362.877987588	303.750186945	244.622386295	185.494585569	126.366784085	67.2389750128	-51.0175535653	-110.153781189	-169.365558698	-229.305156719	-294.624094003	-374.773478542	-463.967568423
R00299 + C00282 = R00343 + C00001	-26.4561275086	573.623079449	0.604312961734	-13.1027438524	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00299 = R00343 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)CO = CCC(=O)C(O)CO	4	159.728435419	-12.7693522475	401.125328254	341.997527612	282.86972697	223.741926322	164.614125612	105.486324286	46.3585168033	-71.897836937	-131.032473636	-190.228195964	401.125328254	341.997527612	282.86972697	223.741926322	164.614125612	105.486324286	46.3585168033	-71.897836937	-131.032473636	-190.228195964	-249.994349389	-313.135726969	-381.663348658	-459.819436483
R00249 + C00282 = R00140 + C00001	-29.9172082043	648.666404146	0.798993981596	-17.3238274587	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00249 = R00140 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)C(O)C(O)CO = OCC(O)CC(O)CO	4	234.771778922	23.015836362	436.910480711	377.782680069	318.654879428	259.527078782	200.399278105	141.271477104	82.1436728756	-36.1123229959	-95.2437104227	-154.40734116	436.910480711	377.782680069	318.654879428	259.527078782	200.399278105	141.271477104	82.1436728756	-36.1123229959	-95.2437104227	-154.40734116	-213.889722287	-276.238333913	-353.230056059	-446.649502888
R00300 + C00282 = R00121 + C00001	-29.0296486111	629.422292668	0.925349798645	-20.0634806018	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00300 = R00121 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(=O)CCO = CCC(=O)CC(=O)O	4	207.555286088	10.0373723984	431.907825257	372.768505891	313.527376557	253.425165752	190.515485362	128.769127851	69.2110262796	-49.0950911106	-108.223832721	-167.356470273	431.907825257	372.768505891	313.527376557	253.425165752	190.515485362	128.769127851	69.2110262796	-49.0950911106	-108.223832721	-167.356470273	-226.532084742	-286.128434614	-349.188588221	-424.898143893
R00239 + C00282 = R00149 + C00001	-24.777543621	537.227939668	0.537591448093	-11.6560846571	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00239 = R00149 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C=O = CCC(O)C(O)C=O	4	123.333317833	-30.1247376354	383.769900198	324.642099556	265.514298914	206.38649827	147.258697598	88.1308966565	29.003093014	-89.2528383403	-148.383638125	-207.541282224	383.769900198	324.642099556	265.514298914	206.38649827	147.258697598	88.1308966565	29.003093014	-89.2528383403	-148.383638125	-207.541282224	-266.95357125	-328.057295361	-393.812519585	-471.116526542
R00183 + C00282 = R00197 + C00001	-30.905859952	670.102400773	0.481813052684	-10.4466946989	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00183 = R00197 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C(=O)O = CCC(O)CC(=O)O	4	233.777659163	22.5417801513	458.881730681	399.724897378	340.311803489	278.749174202	209.880801559	142.583942495	81.8477475436	-36.6042645756	-95.736214802	-154.887638891	458.881730681	399.724897378	340.311803489	278.749174202	209.880801559	142.583942495	81.8477475436	-36.6042645756	-95.736214802	-154.887638891	-214.24756436	-275.491251511	-346.482607888	-430.650975081
R00235 + C00282 = R00351 + C00001	-32.8499561624	712.254392012	0.688509585174	-14.9282992512	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00235 = R00351 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)CO = CC(=O)C(O)CC=O	4	298.35976143	53.3384185011	467.23307315	408.105272509	348.977471867	289.84967122	230.721870534	171.594069441	112.466264285	-5.78983355576	-64.9221478031	-124.095029331	467.23307315	408.105272509	348.977471867	289.84967122	230.721870534	171.594069441	112.466264285	-5.78983355576	-64.9221478031	-124.095029331	-183.667657833	-246.451658136	-312.718749866	-373.143919713
R00332 + C00282 = R00346 + C00001	-28.9841032905	628.434776749	0.798605736692	-17.315409513	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00332 = R00346 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)CO = CC(O)C(=O)CC=O	4	216.21921056	14.1688537114	425.311773714	366.183976656	307.056211858	247.928769627	188.804551489	129.712416034	70.9259982865	-40.3086416506	-97.8907370384	-156.848743461	425.311773714	366.183976656	307.056211858	247.928769627	188.804551489	129.712416034	70.9259982865	-40.3086416506	-97.8907370384	-156.848743461	-216.183678686	-277.381782961	-348.225070432	-432.309176297
R00223 + C00282 = R00161 + C00001	-30.0400254162	651.329333077	1.04236850828	-22.6006861145	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00223 = R00161 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CCO = CCC(=O)C(O)C=O	4	237.699050539	24.4117358788	437.812622222	378.684822053	319.557026135	260.429272732	201.301944443	142.178864379	83.097975916	-31.977364996	-86.9758224021	-145.007031259	437.812622222	378.684822053	319.557026135	260.429272732	201.301944443	142.178864379	83.097975916	-31.977364996	-86.9758224021	-145.007031259	-204.023874005	-263.14751161	-322.275255671	-381.403055726
R00242 + C00282 = R00212 + C00001	-26.4529823921	573.554886875	0.517650025836	-11.2237137427	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00242 = R00212 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC(=O)O = CC(O)CCC(=O)O	4	149.63559874	-17.582225013	406.349266326	347.214689305	288.019648916	228.267881852	165.584733448	101.889625943	41.6705067137	-76.7227009499	-135.851770971	-194.979698569	406.349266326	347.214689305	288.019648916	228.267881852	165.584733448	101.889625943	41.6705067137	-76.7227009499	-135.851770971	-194.979698569	-254.107511907	-313.235313818	-372.363114586	-431.490915241
R00255 + C00282 = R00143 + C00001	-26.713892331	579.211949216	0.200129996696	-4.33922859487	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00255 = R00143 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)CO = CC(=O)C(O)CCO	4	165.317278392	-10.1042551109	403.790476901	344.66267626	285.534875617	226.407074964	167.279274207	108.151472418	49.0236602994	-69.233203373	-128.372473584	-187.614311134	403.790476901	344.66267626	285.534875617	226.407074964	167.279274207	108.151472418	49.0236602994	-69.233203373	-128.372473584	-187.614311134	-247.821013885	-314.071564075	-388.47513342	-454.957793737
R00193 + C00282 = R00313 + C00001	-28.0317331615	607.785439995	0.852727909161	-18.4888891628	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00193 = R00313 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(C)=O = CC(=O)CC(C)=O	4	194.225675686	3.6810108603	416.941960808	357.814160756	298.686366009	239.558624321	180.431413192	121.309505696	62.2404392262	-51.1311664045	-98.3431602396	-153.68364541	416.941960808	357.814160756	298.686366009	239.558624321	180.431413192	121.309505696	62.2404392262	-51.1311664045	-98.3431602396	-153.68364541	-226.832578498	-312.427277996	-400.767490795	-489.423544251
R00139 + C00282 = R00198 + C00001	-30.647630844	664.503464341	0.786591093241	-17.0549074136	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00139 = R00198 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(=O)CO = CC(=O)CC(=O)CO	4	250.60885985	30.5679109574	444.462515449	385.334714807	326.206914166	267.079113524	207.951312882	148.823512241	89.695711599	-28.5598896842	-87.6876903258	-146.815490967	444.462515449	385.334714807	326.206914166	267.079113524	207.951312882	148.823512241	89.695711599	-28.5598896842	-87.6876903258	-146.815490967	-205.943291609	-265.071092251	-324.198892892	-383.326693534
R00255 + C00282 = R00284 + C00001	-30.8292003029	668.440262428	0.186280238481	-4.03893744476	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00255 = R00284 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(O)CO = CC(=O)CC(O)CO	4	254.545585735	32.4451791034	446.339922398	387.212121756	328.084321113	268.956520459	209.828719693	150.700917802	91.5731046679	-26.6838707	-85.8241562793	-145.076143096	446.339922398	387.212121756	328.084321113	268.956520459	209.828719693	150.700917802	91.5731046679	-26.6838707	-85.8241562793	-145.076143096	-205.383899691	-272.603513957	-354.022193682	-441.69622056
R00299 + C00282 = R00127 + C00001	-28.7088819557	622.467414007	0.868326816659	-18.8271054552	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00299 = R00127 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(O)CO = CC(O)C(=O)CCO	4	208.572743438	10.5225573794	424.417288901	365.289488259	306.161687617	247.033886963	187.906086208	128.778284423	69.6504723482	-48.606386479	-107.745613768	-166.98713248	424.417288901	365.289488259	306.161687617	247.033886963	187.906086208	128.778284423	69.6504723482	-48.606386479	-107.745613768	-166.98713248	-227.200610818	-293.988195368	-375.437734429	-463.992828539
R00242 + C00282 = R00197 + C00001	-26.633327686	577.465142555	0.602324821416	-13.0596368942	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00242 = R00197 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC(=O)O = CCC(O)CC(=O)O	4	154.429449892	-15.2962278861	407.750122687	348.61595382	289.424974388	229.711859444	167.285699552	104.032301013	43.9412248803	-74.4351463439	-133.564060315	-192.691972306	407.750122687	348.61595382	289.424974388	229.711859444	167.285699552	104.032301013	43.9412248803	-74.4351463439	-133.564060315	-192.691972306	-251.819784082	-310.947585837	-370.07538659	-429.203187243
R00231 + C00282 = R00150 + C00001	-29.4758425075	639.096691039	1.00835905538	-21.8632914568	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00231 = R00150 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)CO = CC(O)CC(=O)C=O	4	225.201732925	18.4522616994	432.347546005	373.219745363	314.091944715	254.964144013	195.836342759	136.708535999	77.5806741725	-40.6816556544	-99.8704636806	-159.592905973	432.347546005	373.219745363	314.091944715	254.964144013	195.836342759	136.708535999	77.5806741725	-40.6816556544	-99.8704636806	-159.592905973	-223.514160989	-300.807242816	-387.517994203	-475.993694581
R00181 + C00282 = R00274 + C00001	-23.8761640943	517.684183701	0.675483285442	-14.6458623693	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00181 = R00274 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C(=O)O = CCCC(O)C(=O)O	4	94.9292406012	-43.6695134087	379.087885735	319.944104729	260.659730141	200.232108929	136.711044745	75.0178790196	15.4994308364	-102.801450357	-161.92966485	-221.057506879	379.087885735	319.944104729	260.659730141	200.232108929	136.711044745	75.0178790196	15.4994308364	-102.801450357	-161.92966485	-221.057506879	-280.18531166	-339.313112715	-398.440913398	-457.568714044
R00239 + C00282 = R00281 + C00001	-28.0977717921	609.217292885	0.86550254076	-18.7658693639	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00239 = R00281 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)C=O = CC(O)CC(O)C=O	4	195.322640982	4.20411002127	418.098805659	358.971005018	299.843204375	240.715403725	181.587603002	122.45980154	63.3319926949	-54.9245109106	-114.060511522	-173.27001993	418.098805659	358.971005018	299.843204375	240.715403725	181.587603002	122.45980154	63.3319926949	-54.9245109106	-114.060511522	-173.27001993	-233.187028949	-298.289826345	-376.945597384	-463.291356962
R00224 + C00282 = R00306 + C00001	-31.6284474637	685.769579329	0.700893370048	-15.1968050939	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00224 = R00306 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)CO = CC(=O)CC(O)C=O	4	271.874927303	40.7088535017	454.603549377	395.475748735	336.347948092	277.220147443	218.092346719	158.964545255	99.8367363885	-18.4197695566	-77.5557908873	-136.765452521	454.603549377	395.475748735	336.347948092	277.220147443	218.092346719	158.964545255	99.8367363885	-18.4197695566	-77.5557908873	-136.765452521	-196.678989384	-261.470496278	-335.106400798	-402.412632548
R00290 + C00282 = R00296 + C00001	-27.6589330456	599.702369242	0.875817691425	-18.9895229764	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00290 = R00296 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)C(C)O = CCC(=O)C(C)=O	4	185.807760873	-0.333158221271	413.561453724	354.433653083	295.305852441	236.178051799	177.05025115	117.922450442	58.7946491291	-59.4610259506	-118.58949745	-177.724004745	413.561453724	354.433653083	295.305852441	236.178051799	177.05025115	117.922450442	58.7946491291	-59.4610259506	-118.58949745	-177.724004745	-236.918679944	-296.696739723	-360.977678768	-438.85075792
R00297 + C00282 = R00295 + C00001	-28.4431823537	616.706501951	0.884683450494	-19.1817508078	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00297 = R00295 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)C=O = O=CCC(=O)CC=O	4	204.532761636	8.59605058977	419.737254012	360.609457192	301.481694762	242.354276213	183.230294433	124.140476336	65.3729940016	-46.5605132792	-104.221025974	-160.826586309	419.737254012	360.609457192	301.481694762	242.354276213	183.230294433	124.140476336	65.3729940016	-46.5605132792	-104.221025974	-160.826586309	-219.413525681	-300.374637178	-388.365260785	-476.98963989
R00249 + C00282 = R00327 + C00001	-26.3628976525	571.601665047	0.793356772067	-17.2016011998	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00249 = R00327 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)C(O)C(O)CO = OCCC(O)C(O)CO	4	157.707044389	-13.7332733085	400.161362263	341.033561622	281.90576098	222.777960335	163.650159666	104.522358744	45.3945553054	-72.86135367	-131.991951178	-191.147687245	400.161362263	341.033561622	281.90576098	222.777960335	163.650159666	104.522358744	45.3945553054	-72.86135367	-131.991951178	-191.147687245	-250.551570746	-312.157407013	-384.328478245	-469.158899323
R00183 + C00282 = R00274 + C00001	-26.0099398213	563.948815703	0.413820460728	-8.97247592053	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00183 = R00274 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C(=O)O = CCCC(O)C(=O)O	4	140.012090606	-22.1712936445	401.76793705	342.621067996	283.30667821	222.645925891	158.511386194	96.5550215345	37.0013192654	-81.3038310447	-140.434428796	-199.58571762	401.76793705	342.621067996	283.30667821	222.645925891	158.511386194	96.5550215345	37.0013192654	-81.3038310447	-140.434428796	-199.58571762	-258.945629562	-320.18931536	-391.180671603	-475.349038782
R00282 + C00282 = R00307 + C00001	-28.4584183661	617.036849935	0.840251257722	-18.2183697825	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00282 = R00307 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)C=O = O=CCCC(=O)C=O	4	203.141850017	7.93278010778	421.828144778	362.700344136	303.572543487	244.444742777	185.316941452	126.189133968	67.0612649088	-51.2018602682	-110.397872999	-170.189941764	421.828144778	362.700344136	303.572543487	244.444742777	185.316941452	126.189133968	67.0612649088	-51.2018602682	-110.397872999	-170.189941764	-234.650053236	-314.661759703	-412.438048704	-514.780647304
R00304 + C00282 = R00333 + C00001	-30.1240087413	653.15026373	0.643464377396	-13.9516268039	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00304 = R00333 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)CO = CC(O)C(O)CC=O	4	239.25565334	25.1540179015	439.048633733	379.920833092	320.79303245	261.665231807	202.537431156	143.409630412	84.2818287497	-33.9738848046	-93.1027060104	-152.240704222	439.048633733	379.920833092	320.79303245	261.665231807	202.537431156	143.409630412	84.2818287497	-33.9738848046	-93.1027060104	-152.240704222	-211.469680425	-271.53565339	-336.045756196	-402.536934637
R00224 + C00282 = R00319 + C00001	-28.7650393915	623.685022339	1.07332927521	-23.2719790117	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00224 = R00319 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(=O)CO = O=CCCC(=O)CO	4	209.790367774	11.1031940416	424.997894798	365.870094156	306.742293514	247.614492863	188.486692135	129.358890627	70.2310813215	-48.0254729475	-107.161933564	-166.375985779	424.997894798	365.870094156	306.742293514	247.614492863	188.486692135	129.358890627	70.2310813215	-48.0254729475	-107.161933564	-166.375985779	-226.333201852	-291.540013167	-367.931365713	-440.094812959
R00283 + C00282 = R00203 + C00001	-26.7163686853	579.265641654	1.06763390581	-23.1484917272	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00283 = R00203 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)CO = CC(O)C(O)CCO	4	165.371023422	-10.0786262417	403.816004665	344.688204024	285.560403382	226.432602738	167.304802072	108.177001193	49.0491981739	-69.2066646206	-128.336842346	-187.488384924	403.816004665	344.688204024	285.560403382	226.432602738	167.304802072	108.177001193	49.0491981739	-69.2066646206	-128.336842346	-187.488384924	-246.850757893	-308.076452751	-377.658074585	-450.393366645
R00178 + C00282 = R00127 + C00001	-30.4284032346	659.750160353	0.702130685647	-15.2236326328	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00178 = R00127 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)C(O)CO = CC(O)C(=O)CCO	4	245.855524178	28.3012340533	442.195899454	383.068098813	323.940298171	264.812497523	205.684696827	146.556895637	87.4290895137	-30.8271147604	-89.9603956024	-149.142846746	442.195899454	383.068098813	323.940298171	264.812497523	205.684696827	146.556895637	87.4290895137	-30.8271147604	-89.9603956024	-149.142846746	-208.802507745	-272.151002594	-345.242688276	-415.085630097
R00232 + C00282 = R00292 + C00001	-30.1381887661	653.457715736	0.843984544822	-18.2993151	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00232 = R00292 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(C)O = CC(=O)CC(C)O	4	239.563065689	25.3006106355	439.195302706	380.067502064	320.939701422	261.811900772	202.684100052	143.556298622	84.4284900983	-33.8279781912	-92.9636580235	-152.169985771	439.195302706	380.067502064	320.939701422	261.811900772	202.684100052	143.556298622	84.4284900983	-33.8279781912	-92.9636580235	-152.169985771	-212.057721286	-277.015460084	-355.874626422	-442.996704793
R00174 + C00282 = R00284 + C00001	-31.7031087171	687.388388361	0.689387236995	-14.9473285416	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00174 = R00284 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)CO = CC(=O)CC(O)CO	4	273.493739351	41.4808006426	455.37549072	396.247690078	337.119889435	277.992088786	218.864288067	159.736486656	100.608678311	-17.6477702435	-76.7832707892	-135.98781756	455.37549072	396.247690078	337.119889435	277.992088786	218.864288067	159.736486656	100.608678311	-17.6477702435	-76.7832707892	-135.98781756	-195.858857183	-260.716206995	-339.436981192	-426.525198153
R00192 + C00282 = R00325 + C00001	-27.6881146415	600.335086062	0.784248917241	-17.004124236	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00192 = R00325 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCC(=O)O = O=CCCCC(=O)O	4	178.470913286	-3.83180930032	418.037459011	358.900713349	299.684587085	239.772880025	177.132466017	115.026322472	55.3549421654	-62.9656517347	-122.095025593	-181.232664816	418.037459011	358.900713349	299.684587085	239.772880025	177.132466017	115.026322472	55.3549421654	-62.9656517347	-122.095025593	-181.232664816	-240.45785479	-300.520901333	-366.480682874	-446.593186154
R00206 + C00282 = R00197 + C00001	-29.639032469	642.634983945	0.751022100357	-16.283698731	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00206 = R00197 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CCO = CCC(O)CC(=O)O	4	219.894399412	15.9214052382	438.672424782	379.538539942	320.350371044	260.662674814	198.360698502	135.224913704	75.1563936311	-43.2172644995	-102.346153576	-161.474063076	438.672424782	379.538539942	320.350371044	260.662674814	198.360698502	135.224913704	75.1563936311	-43.2172644995	-102.346153576	-161.474063076	-220.601874604	-279.729676334	-338.857477085	-397.985277737
R00187 + C00282 = R00325 + C00001	-27.1657266574	589.008643671	0.956079881917	-20.7297718038	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00187 = R00325 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C(=O)O = O=CCCCC(=O)O	4	153.850222411	-15.5724384557	419.591720809	360.419915681	300.863919366	238.355557958	168.931571433	103.756292395	43.6586323755	-74.7106337172	-133.839474502	-192.967379165	419.591720809	360.419915681	300.863919366	238.355557958	168.931571433	103.756292395	43.6586323755	-74.7106337172	-133.839474502	-192.967379165	-252.095190209	-311.22299189	-370.350792636	-429.478593288
R00174 + C00282 = R00338 + C00001	-29.4606060208	638.766332774	0.881504988578	-19.1128352374	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00174 = R00338 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)CO = CC(O)CC(=O)CO	4	224.871685663	18.2948752748	432.189561701	373.061761059	313.933960417	254.806159768	195.678359052	136.550557673	77.4227496576	-40.8336627531	-99.9688347214	-159.170096181	432.189561701	373.061761059	313.933960417	254.806159768	195.678359052	136.550557673	77.4227496576	-40.8336627531	-99.9688347214	-159.170096181	-219.008328839	-283.542138668	-359.409787539	-432.424260464
R00195 + C00282 = R00143 + C00001	-30.2261770129	655.365481302	0.407886201616	-8.84380901776	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00195 = R00143 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CCO = CC(=O)C(O)CCO	4	241.470870132	26.2103667665	440.104984097	380.977183455	321.849382813	262.721582171	203.593781517	144.46598076	85.3381789632	-32.917549424	-92.0465053966	-151.185843602	440.104984097	380.977183455	321.849382813	262.721582171	203.593781517	144.46598076	85.3381789632	-32.917549424	-92.0465053966	-151.185843602	-210.427467519	-270.557681988	-334.035526582	-396.722358498
R00322 + C00282 = R00212 + C00001	-29.1205660016	631.393568075	0.473144378298	-10.2587400675	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00322 = R00212 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)CO = CC(O)CCC(=O)O	4	208.654637251	10.5616092843	433.311811448	374.178332371	314.994160232	255.340997815	193.147864204	129.930149815	69.8041374876	-48.5778365067	-107.706803414	-166.8347207	433.311811448	374.178332371	314.994160232	255.340997815	193.147864204	129.930149815	69.8041374876	-48.5778365067	-107.706803414	-166.8347207	-225.962533006	-285.090334814	-344.218135573	-403.345936226
R00339 + C00282 = R00274 + C00001	-27.6251561204	598.970016261	0.469941372008	-10.1892923249	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00339 = R00274 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCCO = CCCC(O)C(=O)O	4	176.215073161	-4.90752981803	417.849869326	358.70608832	299.421713731	238.994092519	175.473028336	113.77986261	54.2614144271	-64.0394667666	-123.16768126	-182.295523289	417.849869326	358.70608832	299.421713731	238.994092519	175.473028336	113.77986261	54.2614144271	-64.0394667666	-123.16768126	-182.295523289	-241.423328069	-300.551129124	-359.678929808	-418.806730453
R00235 + C00282 = R00319 + C00001	-29.6634001219	643.163324612	0.602136525899	-13.0555542614	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00235 = R00319 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(=O)CO = O=CCCC(=O)CO	4	229.268670047	20.3916224097	434.286323166	375.158522524	316.030721882	256.902921232	197.775120503	138.647318995	79.5195096899	-38.7370446162	-97.8735089091	-157.08792615	434.286323166	375.158522524	316.030721882	256.902921232	197.775120503	138.647318995	79.5195096899	-38.7370446162	-97.8735089091	-157.08792615	-217.07919145	-284.182880391	-377.302943828	-477.33826349
R00232 + C00282 = R00215 + C00001	-25.1452643156	545.200878153	0.352691914652	-7.64708372801	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00232 = R00215 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)C(C)O = CCC(O)C(C)=O	4	131.306232876	-26.3227712616	387.571911638	328.444110996	269.316310354	210.188509705	151.060708993	91.932907646	32.8050999476	-85.4512775524	-144.586132055	-203.784209423	387.571911638	328.444110996	269.316310354	210.188509705	151.060708993	91.932907646	32.8050999476	-85.4512775524	-144.586132055	-203.784209423	-263.589731421	-327.753052973	-400.577802234	-467.694396269
R00157 + C00282 = R00166 + C00001	-26.8239384969	581.597975686	0.936695640773	-20.309481718	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00157 = R00166 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C=O = O=CCCC(O)C=O	4	167.703333818	-8.96644009011	404.928236256	345.800435614	286.672634972	227.544834324	168.417033618	109.289232329	50.1614252209	-68.0948874075	-127.229153016	-186.421424904	404.928236256	345.800435614	286.672634972	227.544834324	168.417033618	109.289232329	50.1614252209	-68.0948874075	-127.229153016	-186.421424904	-246.176733508	-310.311855514	-387.953519844	-474.758647083
R00223 + C00282 = R00287 + C00001	-29.1523414808	632.082525606	1.34903682238	-29.2498838343	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00223 = R00287 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(=O)CCO = O=CCC(=O)CCO	4	219.917546044	15.9324429471	426.740698302	367.612900936	308.485133047	249.357659929	190.233133925	131.138019878	72.3312365054	-32.2646748197	-81.9402857217	-141.524502791	426.740698302	367.612900936	308.485133047	249.357659929	190.233133925	131.138019878	72.3312365054	-32.2646748197	-81.9402857217	-141.524502791	-213.523124191	-298.317912348	-386.546990659	-475.191508633
R00308 + C00282 = R00276 + C00001	-27.2456579105	590.741717098	0.863801481932	-18.7289869212	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00308 = R00276 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)C(C)O = CCC(=O)C(C)O	4	176.847109048	-4.60613701823	409.288474315	350.160673673	291.032873032	231.905072389	172.777271742	113.649471039	54.5216697811	-63.7339992367	-122.862415608	-181.996369696	409.288474315	350.160673673	291.032873032	231.905072389	172.777271742	113.649471039	54.5216697811	-63.7339992367	-122.862415608	-181.996369696	-241.185321911	-300.888743852	-363.601144286	-428.285550377
R00302 + C00282 = R00296 + C00001	-29.2047374522	633.218577676	0.733055285029	-15.8941413428	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00302 = R00296 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(=O)CCO = CCC(=O)C(C)=O	4	219.323970033	15.6493901338	429.544000684	370.416200043	311.288399401	252.160598759	193.032798112	133.904997415	74.7771962285	-43.4784650388	-102.606810978	-161.740063317	429.544000684	370.416200043	311.288399401	252.160598759	193.032798112	133.904997415	74.7771962285	-43.4784650388	-102.606810978	-161.740063317	-220.922254002	-280.581646449	-344.080601716	-420.634689751
R00247 + C00282 = R00296 + C00001	-32.3989517382	702.475691536	0.695032110655	-15.0697209748	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00247 = R00296 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(=O)CO = CCC(=O)C(C)=O	4	288.581084103	48.6753558475	462.569965993	403.442165352	344.31436471	285.186564068	226.058763421	166.930962729	107.803161578	-10.4524956854	-69.5808052288	-128.713693779	462.569965993	403.442165352	344.31436471	285.186564068	226.058763421	166.930962729	107.803161578	-10.4524956854	-69.5808052288	-128.713693779	-187.892262925	-247.517004077	-310.776899356	-386.881374342
R00178 + C00282 = R00343 + C00001	-27.853959053	603.930932885	0.53775931709	-11.6597244011	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00178 = R00343 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)C(O)CO = CCC(=O)C(O)CO	4	190.036323249	1.68327515061	415.577889532	356.45008889	297.322288248	238.194487606	179.066686955	119.938886225	60.811084693	-57.4446144942	-116.573304745	-175.709959506	415.577889532	356.45008889	297.322288248	238.194487606	179.066686955	119.938886225	60.811084693	-57.4446144942	-116.573304745	-175.709959506	-234.922295592	-294.624583471	-354.79435178	-414.238287317
R00231 + C00282 = R00328 + C00001	-25.6999430858	557.227450982	0.674778611154	-14.6305835862	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00231 = R00328 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CC(O)CO = O=CC(=O)CCCO	4	143.332492868	-20.5879257444	393.307358561	334.179557919	275.051757272	215.923956569	156.796155315	97.6683485551	38.5404867287	-79.7218430982	-138.910651124	-198.633093416	393.307358561	334.179557919	275.051757272	215.923956569	156.796155315	97.6683485551	38.5404867287	-79.7218430982	-138.910651124	-198.633093416	-262.554348433	-339.84743026	-426.558181647	-515.033882025
R00154 + C00282 = R00281 + C00001	-30.0269079595	651.044919723	0.42630622621	-9.24319291195	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00154 = R00281 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)CO = CC(O)CC(O)C=O	4	237.150314379	24.1500654085	438.044671539	378.916870897	319.789070256	260.661269614	201.533468971	142.405668315	83.2778675254	-34.977749986	-94.1056981473	-153.234973083	438.044671539	378.916870897	319.789070256	260.661269614	201.533468971	142.405668315	83.2778675254	-34.977749986	-94.1056981473	-153.234973083	-212.377426986	-271.643315155	-331.630203665	-392.032728877
R00198 + C00282 = R00313 + C00001	-30.6463728021	664.476187415	0.42663941883	-9.25041721113	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00198 = R00313 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(=O)CO = CC(=O)CC(C)=O	4	250.524687423	30.5277724716	444.528608256	385.400807513	326.273005854	267.145195042	208.017292699	148.888475687	89.7505751397	-29.183841807	-89.1544920982	-148.495777432	444.528608256	385.400807513	326.273005854	267.145195042	208.017292699	148.888475687	89.7505751397	-29.183841807	-89.1544920982	-148.495777432	-207.64824849	-266.778554625	-325.906606206	-385.034431946
R00337 + C00282 = R00149 + C00001	-28.2200645138	611.868849792	0.384340526375	-8.3332905099	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00337 = R00149 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CCO = CCC(O)C(O)C=O	4	197.974244514	5.46855438214	419.363160386	360.235359744	301.107559102	241.979758461	182.851957818	123.724157163	64.5963563848	-53.6592598691	-112.787196538	-171.916350597	419.363160386	360.235359744	301.107559102	241.979758461	182.851957818	123.724157163	64.5963563848	-53.6592598691	-112.787196538	-171.916350597	-231.057033357	-290.270495239	-349.545540792	-408.716018602
R00128 + C00282 = R00166 + C00001	-28.1078154578	609.435060147	0.414228084002	-8.98131402866	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00128 = R00166 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)C=O = O=CCCC(O)C=O	4	195.540451144	4.3079750328	418.202588197	359.074787555	299.946986914	240.819186271	181.691385622	122.563584902	63.4357834801	-54.8199036655	-113.948484868	-173.084090528	418.202588197	359.074787555	299.946986914	240.819186271	181.691385622	122.563584902	63.4357834801	-54.8199036655	-113.948484868	-173.084090528	-232.289881342	-292.190548246	-357.967978007	-440.124549636
R00157 + C00282 = R00191 + C00001	-27.7185083459	600.994083882	1.19033930472	-25.8089963219	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00157 = R00191 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)C=O = O=CCC(O)CC=O	4	187.099438789	0.282791650847	414.177474197	355.049673556	295.921872913	236.794072265	177.666271553	118.538470209	59.410662542	-58.8457114678	-117.980535075	-177.178385614	414.177474197	355.049673556	295.921872913	236.794072265	177.666271553	118.538470209	59.410662542	-58.8457114678	-117.980535075	-177.178385614	-236.989347815	-301.668127195	-383.763003906	-488.14332464
R00332 + C00282 = R00287 + C00001	-27.8806068989	604.508712812	0.831190440317	-18.0219126864	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00332 = R00287 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)C(O)CO = O=CCC(=O)CCO	4	190.779167894	2.03750824406	415.651008671	356.523208362	297.395411039	238.267643592	179.140174787	120.015682291	60.919971804	-56.4762484286	-115.355868054	-174.473596864	415.651008671	356.523208362	297.395411039	238.267643592	179.140174787	120.015682291	60.919971804	-56.4762484286	-115.355868054	-174.473596864	-233.82487617	-295.024618661	-365.868069993	-449.952192244
R00201 + C00282 = R00325 + C00001	-25.4835459061	552.535516514	0.383805168584	-8.32168285549	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00201 = R00325 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CC(=O)O = O=CCCCC(=O)O	4	129.785412517	-27.0479900599	395.70751915	336.569392341	277.339687693	217.31206314	154.240268074	91.8580075776	32.1433288789	-86.1821949999	-145.310636601	-204.438501343	395.70751915	336.569392341	277.339687693	217.31206314	154.240268074	91.8580075776	32.1433288789	-86.1821949999	-145.310636601	-204.438501343	-263.566308395	-322.694109678	-381.821910384	-440.949711032
R00283 + C00282 = R00262 + C00001	-24.1472408521	523.561683519	0.816606628057	-17.7057057396	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00283 = R00262 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)CO = CCC(O)C(O)CO	4	109.667069811	-36.6416282778	377.252993931	318.12519329	258.997392648	199.869592005	140.741791347	81.6139905461	22.4861883099	-95.7695883774	-154.898983351	-214.042702591	377.252993931	318.12519329	258.997392648	199.869592005	140.741791347	81.6139905461	22.4861883099	-95.7695883774	-154.898983351	-214.042702591	-273.327257858	-333.813966122	-398.479448186	-461.829828049
R00283 + C00282 = R00266 + C00001	-26.0439231248	564.685643389	0.616006591008	-13.3562857064	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00283 = R00266 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(O)CO = CC(O)CC(O)CO	4	150.791023813	-17.0312487076	396.863384784	337.735584142	278.6077835	219.479982856	160.352182189	101.224381286	42.0965780342	-76.1593103484	-135.28972069	-194.443589197	396.863384784	337.735584142	278.6077835	219.479982856	160.352182189	101.224381286	42.0965780342	-76.1593103484	-135.28972069	-194.443589197	-253.829198308	-315.284970648	-386.965563092	-471.507309516
R00195 + C00282 = R00220 + C00001	-27.5478490739	597.293841013	0.58685732617	-12.7242698889	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00195 = R00220 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CCO = CCC(O)C(=O)CO	4	183.399231891	-1.48168998797	412.412923405	353.285122764	294.157322122	235.029521479	175.90172083	116.773920108	57.6461186653	-60.6095707446	-119.738172415	-178.873971209	412.412923405	353.285122764	294.157322122	235.029521479	175.90172083	116.773920108	57.6461186653	-60.6095707446	-119.738172415	-178.873971209	-238.080558931	-297.892837512	-359.786378153	-420.915038626
R00210 + C00282 = R00328 + C00001	-30.8847098521	669.643823249	0.555302252348	-12.0400912004	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00210 = R00328 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)C(O)CCO = O=CC(=O)CCCO	4	255.749186506	33.0191284851	446.913794978	387.785994336	328.658193694	269.530393047	210.402592349	151.27479115	92.1469849279	-26.1092301549	-85.2426094473	-144.426063687	446.913794978	387.785994336	328.658193694	269.530393047	210.402592349	151.27479115	92.1469849279	-26.1092301549	-85.2426094473	-144.426063687	-204.097521702	-267.678534725	-344.381528861	-430.919930501
R00178 + C00282 = R00204 + C00001	-27.1992048616	589.73451977	0.603991533768	-13.0957746347	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00178 = R00204 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)C(O)CO = O=C(CCO)CCO	4	175.839880721	-5.08644418426	408.808226743	349.680426101	290.552625459	231.424824811	172.29702411	113.16922287	54.0414162494	-64.2148427308	-123.348620891	-182.536044155	408.808226743	349.680426101	290.552625459	231.424824811	172.29702411	113.16922287	54.0414162494	-64.2148427308	-123.348620891	-182.536044155	-242.245320753	-306.079703268	-383.226145922	-469.89501748
R00284 + C00282 = R00292 + C00001	-29.3182348411	635.679433736	0.438201581373	-9.50110859741	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00284 = R00292 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)CO = CC(=O)CC(C)O	4	221.784829245	16.8228761077	430.717480599	371.589679957	312.461879316	253.334078674	194.206278033	135.078477391	75.9506767493	-42.3049245339	-101.432725176	-160.560525817	430.717480599	371.589679957	312.461879316	253.334078674	194.206278033	135.078477391	75.9506767493	-42.3049245339	-101.432725176	-160.560525817	-219.688326459	-278.8161271	-337.943927742	-397.071728384
R00339 + C00282 = R00175 + C00001	-29.0729226439	630.360562412	0.385801647057	-8.36497060156	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00339 = R00175 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)C(O)CCCO = O=C(O)CCCCO	4	194.334007328	3.73266991584	439.77592966	380.621776252	321.234636603	259.866486304	191.354600662	123.879231566	63.0502476035	-55.4143318385	-114.544054856	-173.672047758	439.77592966	380.621776252	321.234636603	259.866486304	191.354600662	123.879231566	63.0502476035	-55.4143318385	-114.544054856	-173.672047758	-232.799867626	-291.92767019	-351.055471024	-410.183271685
R00143 + C00282 = R00215 + C00001	-28.4543916242	616.949541916	0.305120521178	-6.6156383962	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00143 = R00215 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CCO = CCC(O)C(C)=O	4	203.054936326	7.89133442203	421.785941025	362.658140383	303.530339742	244.4025391	185.274738457	126.146937796	67.0191369642	-51.2364852249	-110.364475905	-169.494175434	421.785941025	362.658140383	303.530339742	244.4025391	185.274738457	126.146937796	67.0191369642	-51.2364852249	-110.364475905	-169.494175434	-228.640816403	-287.943263874	-348.051757818	-408.365440685
R00306 + C00282 = R00130 + C00001	-27.4376634544	594.904790901	0.615115835779	-13.3369723072	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00306 = R00130 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)C=O = CC(=O)CCC=O	4	181.010181639	-2.62093312227	411.27368054	352.145879898	293.018079256	233.890278614	174.762477964	115.63467724	56.506875773	-61.7488162998	-120.877442271	-180.013493292	411.27368054	352.145879898	293.018079256	233.890278614	174.762477964	115.63467724	56.506875773	-61.7488162998	-120.877442271	-180.013493292	-239.223507451	-299.145725339	-364.307943058	-443.441228035
R00334 + C00282 = R00169 + C00001	-28.4447802165	616.741146893	0.532971947286	-11.5559244097	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00334 = R00169 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(C)O = CC(O)CC(C)O	4	202.846534301	7.79195577701	421.686575842	362.558775201	303.430974559	244.303173916	185.17537326	126.047572479	66.9197704353	-51.3359850303	-110.465187244	-169.606995201	421.686575842	362.558775201	303.430974559	244.303173916	185.17537326	126.047572479	66.9197704353	-51.3359850303	-110.465187244	-169.606995201	-228.87403488	-289.316987325	-357.173749965	-439.162767443
R00338 + C00282 = R00292 + C00001	-31.6307378736	685.819240113	0.306355374328	-6.64241254394	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00338 = R00292 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)CO = CC(=O)CC(C)O	4	271.924633723	40.7325565182	454.62716466	395.499364019	336.371563377	277.243762735	218.11596209	158.988161416	99.8603604456	-18.3952769816	-77.5234062007	-136.654492154	454.62716466	395.499364019	336.371563377	277.243762735	218.11596209	158.988161416	99.8603604456	-18.3952769816	-77.5234062007	-136.654492154	-195.815099761	-255.266440385	-317.247366352	-390.44891103
R00140 + C00282 = R00266 + C00001	-26.7458302916	579.904429673	0.667256695335	-14.4674930311	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00140 = R00266 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)CC(O)CO = CC(O)CC(O)CO	4	166.009823602	-9.7740078191	404.120599709	344.992799067	285.864998426	226.737197784	167.609397139	108.48159647	49.3537955556	-68.901835791	-128.029909732	-187.160443049	404.120599709	344.992799067	285.864998426	226.737197784	167.609397139	108.48159647	49.3537955556	-68.901835791	-128.029909732	-187.160443049	-246.315538501	-305.713142592	-367.266566669	-439.248858638
R00337 + C00282 = R00185 + C00001	-28.200547404	611.445678842	0.499046377891	-10.8203485177	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00337 = R00185 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CCO = O=CCC(O)CCO	4	197.551039793	5.26674486701	419.161415794	360.033615152	300.90581451	241.778013862	182.650213161	123.522411921	64.3946053007	-53.8616536795	-112.99543184	-172.182855104	419.161415794	360.033615152	300.90581451	241.778013862	182.650213161	123.522411921	64.3946053007	-53.8616536795	-112.99543184	-172.182855104	-231.892131701	-295.726514216	-372.872956871	-459.541828429
R00171 + C00282 = R00261 + C00001	-29.0857820451	630.639380591	0.764487776574	-16.5756621961	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00171 = R00261 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)C=O = CCCC(=O)C=O	4	216.744769044	14.4194716687	428.314089724	369.186289083	310.058488441	250.930687798	191.802887144	132.675086381	73.5472845183	-44.7084510522	-103.837472423	-162.977473975	428.314089724	369.186289083	310.058488441	250.930687798	191.802887144	132.675086381	73.5472845183	-44.7084510522	-103.837472423	-162.977473975	-222.226650258	-282.508988138	-349.604418825	-430.905484808
R00154 + C00282 = R00228 + C00001	-26.9725436039	584.820039047	0.593167009971	-12.8610767684	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00154 = R00228 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)CO = O=CCCC(O)CO	4	170.92543	-7.42995045343	406.464662796	347.336862154	288.209061513	229.08126087	169.953460221	110.8256595	51.6978580703	-66.5578299162	-125.686418743	-184.822098575	406.464662796	347.336862154	288.209061513	229.08126087	169.953460221	110.8256595	51.6978580703	-66.5578299162	-125.686418743	-184.822098575	-244.028426323	-303.916161838	-368.873900636	-447.733066974
R00174 + C00282 = R00190 + C00001	-24.9336612804	540.612890565	0.650838155906	-14.1115054382	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00174 = R00190 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CC(O)CO = O=C(CO)CCCO	4	126.718243287	-28.5106011893	385.384085558	326.256284916	267.128484274	208.000683625	148.872882909	89.7450815273	30.6172734826	-87.6391421083	-146.774342987	-205.975893477	385.384085558	326.256284916	267.128484274	208.000683625	148.872882909	89.7450815273	30.6172734826	-87.6391421083	-146.774342987	-205.975893477	-265.817008684	-330.378888783	-406.467851301	-480.093981538
R00334 + C00282 = R00340 + C00001	-24.3254346903	527.425291226	0.683167803927	-14.8124784831	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00334 = R00340 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)C(C)O = CCC(O)C(C)O	4	113.530678634	-34.7992267541	379.095393311	319.96759267	260.839792028	201.711991385	142.584190729	83.4563899475	24.3285879042	-93.9271675614	-153.056369775	-212.198177732	379.095393311	319.96759267	260.839792028	201.711991385	142.584190729	83.4563899475	24.3285879042	-93.9271675614	-153.056369775	-212.198177732	-271.465217411	-331.908169856	-399.764932496	-481.753949974
R00150 + C00282 = R00261 + C00001	-23.7187835615	514.27185112	0.625318046736	-13.5581771552	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00150 = R00261 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)C=O = CCCC(=O)C=O	4	100.377246629	-41.0715758151	372.823028676	313.695228035	254.567427393	195.439626751	136.31182611	77.1840254681	18.0562248265	-100.199376457	-159.327177098	-218.45497774	372.823028676	313.695228035	254.567427393	195.439626751	136.31182611	77.1840254681	18.0562248265	-100.199376457	-159.327177098	-218.45497774	-277.582778382	-336.710579023	-395.838379665	-454.966180306
R00195 + C00282 = R00190 + C00001	-27.9948729129	606.986234242	0.590748204884	-12.8086321157	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00195 = R00190 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)C(O)CCO = O=C(CO)CCCO	4	193.091618935	3.14022425873	417.034849542	357.9070489	298.779248258	239.651447615	180.523646954	121.395846126	62.2680436129	-55.9877635059	-115.11743518	-174.263926371	417.034849542	357.9070489	298.779248258	239.651447615	180.523646954	121.395846126	62.2680436129	-55.9877635059	-115.11743518	-174.263926371	-233.576679716	-294.380488549	-362.241631843	-432.657743595
R00127 + C00282 = R00276 + C00001	-27.3906161996	593.884709971	0.694671163889	-15.0618949087	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00127 = R00276 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CCO = CCC(=O)C(C)O	4	179.990105052	-3.10736711334	410.787238201	351.659437559	292.531636917	233.403836276	174.276035633	115.148234984	56.0204342686	-62.2351751583	-121.36304983	-180.491590482	410.787238201	351.659437559	292.531636917	233.403836276	174.276035633	115.148234984	56.0204342686	-62.2351751583	-121.36304983	-180.491590482	-239.626762163	-298.825477911	-358.462533807	-418.654885869
R00220 + C00282 = R00215 + C00001	-30.9663621962	671.414213456	0.442686587137	-9.5983527168	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00220 = R00215 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)CO = CCC(O)C(C)=O	4	257.519605818	33.8633711058	447.757981646	388.630181004	329.502380363	270.374579721	211.246779073	152.118978377	92.9911771914	-25.2644839751	-84.3928289578	-143.526067897	447.757981646	388.630181004	329.502380363	270.374579721	211.246779073	152.118978377	92.9911771914	-25.2644839751	-84.3928289578	-143.526067897	-202.707745061	-262.328128422	-324.020926318	-385.892780627
R00154 + C00282 = R00301 + C00001	-24.9234526512	540.391546555	0.489600992135	-10.6155531915	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00154 = R00301 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CC(O)CO = O=CC(O)CCCO	4	126.496940588	-28.6161316527	385.278475676	326.150675034	267.022874392	207.89507375	148.767273106	89.639472439	30.5116715421	-87.7439578258	-146.872013767	-206.002365966	385.278475676	326.150675034	267.022874392	207.89507375	148.767273106	89.639472439	30.5116715421	-87.7439578258	-146.872013767	-206.002365966	-265.15553861	-324.523486762	-385.190938894	-446.773224518
R00322 + C00282 = R00175 + C00001	-25.8981140473	561.52420368	0.395489023693	-8.57501278604	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00322 = R00175 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCC(O)CO = O=C(O)CCCCO	4	138.785272856	-22.7563142809	399.993887882	340.860408806	281.676236667	222.02307425	159.829940639	96.6122262494	36.4862139224	-81.8957600719	-141.024726979	-200.152644265	399.993887882	340.860408806	281.676236667	222.02307425	159.829940639	96.6122262494	36.4862139224	-81.8957600719	-141.024726979	-200.152644265	-259.280456571	-318.40825838	-377.536059138	-436.663859791
R00161 + C00282 = R00326 + C00001	-27.3059254364	592.048440609	0.502188949659	-10.888485916	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00161 = R00326 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)C=O = CCC(=O)CC=O	4	181.204769753	-2.52814178286	406.190673226	347.062878804	287.935140351	228.807961574	169.686377405	110.620525147	52.0914433128	-49.2859873377	-101.756797519	-162.273633422	406.190673226	347.062878804	287.935140351	228.807961574	169.686377405	110.620525147	52.0914433128	-49.2859873377	-101.756797519	-162.273633422	-234.366436738	-319.163706454	-407.39267316	-496.037174902
R00304 + C00282 = R00185 + C00001	-26.3184610138	570.638187625	0.612247954304	-13.2747907576	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00304 = R00185 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)CO = O=CCC(O)CCO	4	156.743574844	-14.1927136501	399.701906778	340.574106136	281.446305495	222.318504852	163.190704196	104.062903411	44.9351013347	-73.3206577222	-132.449892581	-191.592026587	399.701906778	340.574106136	281.446305495	222.318504852	163.190704196	104.062903411	44.9351013347	-73.3206577222	-132.449892581	-191.592026587	-250.862287634	-311.333968058	-379.32130765	-461.420796915
R00343 + C00282 = R00276 + C00001	-30.0144299795	650.774371536	0.670842198528	-14.5452340905	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00343 = R00276 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)CO = CCC(=O)C(C)O	4	236.879740078	24.0210392757	437.91569561	378.787894968	319.660094326	260.53229368	201.404492991	142.276691883	83.1488865756	-35.1072279382	-94.2396932008	-153.414030236	437.91569561	378.787894968	319.660094326	260.53229368	201.404492991	142.276691883	83.1488865756	-35.1072279382	-94.2396932008	-153.414030236	-212.996526829	-275.841449548	-348.400422816	-418.991781163
R00351 + C00282 = R00130 + C00001	-27.025488012	585.96798235	0.860445341695	-18.6562189209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00351 = R00130 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CC=O = CC(=O)CCC=O	4	172.073351644	-6.88255223506	407.012102653	347.884302011	288.756501369	229.628700723	170.500900036	111.373098941	52.2452937636	-66.0108064507	-125.143143182	-184.316339335	407.012102653	347.884302011	288.756501369	229.628700723	170.500900036	111.373098941	52.2452937636	-66.0108064507	-125.143143182	-184.316339335	-243.901311082	-307.727913186	-396.987654586	-510.873873883
R00327 + C00282 = R00203 + C00001	-30.5758453397	662.947007448	0.811244126237	-17.5894357073	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00327 = R00203 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)C(O)CO = CC(O)C(O)CCO	4	249.052398156	29.8256962228	443.720309944	384.592509302	325.46470866	266.336908018	207.209107368	148.081306643	88.953505171	-29.3021874837	-88.4308187277	-147.566920786	443.720309944	384.592509302	325.46470866	266.336908018	207.209107368	148.081306643	88.953505171	-29.3021874837	-88.4308187277	-147.566920786	-206.777277722	-266.687579688	-330.962684072	-399.727547428
R00206 + C00282 = R00175 + C00001	-26.4599045181	573.704972757	0.281252286847	-6.09812614608	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00206 = R00175 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CC(O)CCO = O=C(O)CCCCO	4	150.080792752	-17.3699296788	406.266230631	347.131937637	287.939707782	228.213359432	165.654394608	102.076900845	41.8803376743	-76.5101568956	-135.639202022	-194.76712713	406.266230631	347.131937637	287.939707782	228.213359432	165.654394608	102.076900845	41.8803376743	-76.5101568956	-135.639202022	-194.76712713	-253.894940218	-313.022742105	-372.150542871	-431.278343525
R00337 + C00282 = R00301 + C00001	-26.7071226348	579.065168324	0.61288143894	-13.2885260033	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00337 = R00301 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)C(O)CCO = O=CC(O)CCCO	4	165.170532355	-10.174232465	403.720432541	344.592631899	285.464831257	226.33703061	167.209229914	108.081428728	48.9536226397	-69.3025777218	-128.435822997	-187.617918628	403.720432541	344.592631899	285.464831257	226.33703061	167.209229914	108.081428728	48.9536226397	-69.3025777218	-128.435822997	-187.617918628	-247.274040122	-310.588635273	-383.444791262	-452.836782105
R00304 + C00282 = R00228 + C00001	-26.9501554017	584.334616928	0.458425247924	-9.93959914675	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00304 = R00228 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)C(O)CO = O=CCCC(O)CO	4	170.440004147	-7.66143075405	406.233189674	347.105389032	287.977588391	228.849787748	169.721987092	110.594186307	51.4663842307	-66.7893748262	-125.918609685	-185.060743691	406.233189674	347.105389032	287.977588391	228.849787748	169.721987092	110.594186307	51.4663842307	-66.7893748262	-125.918609685	-185.060743691	-244.331004738	-304.802685162	-372.790024754	-454.889514019
R00346 + C00282 = R00326 + C00001	-27.3609853216	593.242251793	0.356541622775	-7.73055329209	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00346 = R00326 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CC=O = CCC(=O)CC=O	4	179.419299232	-3.37956172719	410.402464695	351.274664217	292.146865212	233.019080932	173.891443813	114.765268495	55.6527888322	-62.3656517008	-121.456832623	-180.580382701	410.402464695	351.274664217	292.146865212	233.019080932	173.891443813	114.765268495	55.6527888322	-62.3656517008	-121.456832623	-180.580382701	-239.707751444	-298.835508827	-357.963305142	-417.091105351
R00327 + C00282 = R00262 + C00001	-28.3319340486	614.294410638	0.420756999372	-9.12287429824	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00327 = R00262 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)C(O)CO = CCC(O)C(O)CO	4	200.39980587	6.62520821122	420.519813234	361.392012593	302.264211951	243.136411309	184.008610667	124.880810021	65.7530093314	-52.5025972159	-111.630445708	-170.758724428	420.519813234	361.392012593	302.264211951	243.136411309	184.008610667	124.880810021	65.7530093314	-52.5025972159	-111.630445708	-170.758724428	-229.891263662	-289.062579035	-348.421543648	-407.801494807
R00203 + C00282 = R00340 + C00001	-25.9040318794	561.652514412	0.59814210838	-12.968947101	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00203 = R00340 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CCO = CCC(O)C(C)O	4	147.757908576	-18.4776208406	395.416986235	336.289185594	277.161384952	218.03358431	158.905783666	99.7779830015	40.6501821272	-77.6054447441	-136.733478002	-195.863604572	395.416986235	336.289185594	277.161384952	218.03358431	158.905783666	99.7779830015	40.6501821272	-77.6054447441	-136.733478002	-195.863604572	-255.014641357	-314.37251948	-375.599290731	-446.533545736
R00262 + C00282 = R00340 + C00001	-28.2919697263	613.427902204	0.409148078048	-8.87116908563	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00262 = R00340 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)CO = CCC(O)C(C)O	4	199.533291844	6.21200210377	420.106617878	360.978817236	301.851016594	242.723215952	183.5954153	124.467614557	65.3398128996	-52.9159000791	-112.044716089	-171.182665997	420.106617878	360.978817236	301.851016594	242.723215952	183.5954153	124.467614557	65.3398128996	-52.9159000791	-112.044716089	-171.182665997	-230.411520483	-290.508385201	-356.651296222	-436.970463424
R00274 + C00282 = R00209 + C00001	-29.1191927113	631.363792326	0.388948879549	-8.43320905382	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00274 = R00209 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)C(=O)O = CCCCC(=O)O	4	191.861600819	2.55367749456	442.10838315	382.966672246	323.700846947	263.291404807	196.607794749	125.339372848	62.196526614	-56.6271579167	-115.760277883	-174.888610616	442.10838315	382.966672246	323.700846947	263.291404807	196.607794749	125.339372848	62.196526614	-56.6271579167	-115.760277883	-174.888610616	-234.016464469	-293.144270431	-352.272071605	-411.3998723
R00333 + C00282 = R00170 + C00001	-25.8096928875	559.607051672	0.758835279259	-16.4531044667	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00333 = R00170 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC=O = CCC(O)CC=O	4	145.71244479	-19.4530212422	394.441587845	335.313787204	276.185986562	217.05818592	157.930385274	98.8025845913	39.674783536	-78.5808632498	-137.709077544	-196.841013981	394.441587845	335.313787204	276.185986562	217.05818592	157.930385274	98.8025845913	39.674783536	-78.5808632498	-137.709077544	-196.841013981	-256.010099466	-315.543607566	-378.148644994	-452.88475646
R00319 + C00282 = R00130 + C00001	-30.6678777351	664.942458447	0.841330418575	-18.2417682021	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00319 = R00130 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(=O)CO = CC(=O)CCC=O	4	251.047851724	30.7772487388	444.67185752	385.544056878	326.416256236	267.288455594	208.160654949	149.032854269	89.9050532409	-28.3505905078	-87.4787771932	-146.610437634	444.67185752	385.544056878	326.416256236	267.288455594	208.160654949	149.032854269	89.9050532409	-28.3505905078	-87.4787771932	-146.610437634	-205.776772583	-265.283686049	-327.690455741	-401.966525223
R00328 + C00282 = R00261 + C00001	-27.2278220268	590.354998576	0.752036984326	-16.305703496	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00328 = R00261 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(=O)CCCO = CCCC(=O)C=O	4	176.460394085	-4.79054601768	409.104058474	349.976257832	290.84845719	231.720656549	172.592855907	113.465055266	54.3372546239	-63.9183466593	-123.046147301	-182.173947943	409.104058474	349.976257832	290.84845719	231.720656549	172.592855907	113.465055266	54.3372546239	-63.9183466593	-123.046147301	-182.173947943	-241.301748584	-300.429549226	-359.557349867	-418.685150509
R00343 + C00282 = R00214 + C00001	-29.109648974	631.156864537	0.386754508365	-8.38563058801	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00343 = R00214 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(O)CO = CCC(=O)CCO	4	217.262230632	14.6662285384	428.560889576	369.433088934	310.305288292	251.177487645	192.049686953	132.921885802	73.7940800713	-44.462081005	-103.594969555	-162.773538701	428.560889576	369.433088934	310.305288292	251.177487645	192.049686953	132.921885802	73.7940800713	-44.462081005	-103.594969555	-162.773538701	-222.398279854	-285.658175132	-361.762650118	-448.115386781
R00327 + C00282 = R00159 + C00001	-26.2627740482	569.430780051	0.429902586958	-9.32116938547	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00327 = R00159 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)C(O)CO = OCCC(O)CCO	4	155.536169414	-14.7684773223	399.126138983	339.998338342	280.8705377	221.742737057	162.614936405	103.487135657	44.359333952	-73.8963842906	-133.025248151	-192.163676138	399.126138983	339.998338342	280.8705377	221.742737057	162.614936405	103.487135657	44.359333952	-73.8963842906	-133.025248151	-192.163676138	-251.397269216	-311.537648665	-377.911723658	-458.483041377
R00127 + C00282 = R00214 + C00001	-26.8615658374	582.413813564	0.755303764884	-16.3765339955	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00127 = R00214 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(=O)CCO = CCC(=O)CCO	4	168.519206198	-8.57738297129	405.317227046	346.189426404	287.061625763	227.933825121	168.806024474	109.678223783	50.5504226436	-67.7052333458	-126.833531305	-185.966304068	405.317227046	346.189426404	287.061625763	227.933825121	168.806024474	109.678223783	50.5504226436	-67.7052333458	-126.833531305	-185.966304068	-245.143720308	-304.757408616	-367.939966229	-443.893696608
R00333 + C00282 = R00341 + C00001	-26.4992266719	574.557557662	0.643660094237	-13.9558703463	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00333 = R00341 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CC=O = CC(O)CCC=O	4	160.66295078	-12.3237190058	401.570890082	342.44308944	283.315288799	224.187488156	165.059687511	105.931886828	46.8040857724	-71.4515610134	-130.579775308	-189.711711744	401.570890082	342.44308944	283.315288799	224.187488156	165.059687511	105.931886828	46.8040857724	-71.4515610134	-130.579775308	-189.711711744	-248.880797229	-308.41430533	-371.019342758	-445.755454223
R00149 + C00282 = R00170 + C00001	-29.3081453556	635.460673007	0.778427715876	-16.877908657	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00149 = R00170 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C=O = CCC(O)CC=O	4	221.566034745	16.7185417045	430.613211119	371.485410478	312.357609835	253.229809188	194.102008488	134.974207262	75.8464007771	-42.4098432325	-101.543485365	-160.729555212	430.613211119	371.485410478	312.357609835	253.229809188	194.102008488	134.974207262	75.8464007771	-42.4098432325	-101.543485365	-160.729555212	-220.425949692	-284.174670966	-361.173868709	-447.800063099
R00327 + C00282 = R00196 + C00001	-26.6419251797	577.651553842	0.405745680979	-8.79739814214	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00327 = R00196 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)C(O)CO = OCCCC(O)CO	4	163.756943205	-10.8483169603	403.046299345	343.918498704	284.790698062	225.662897419	166.535096767	107.407296019	48.279494314	-69.9762239286	-129.105087789	-188.243515776	403.046299345	343.918498704	284.790698062	225.662897419	166.535096767	107.407296019	48.279494314	-69.9762239286	-129.105087789	-188.243515776	-247.477108854	-307.617488303	-373.991563296	-454.562881015
R00281 + C00282 = R00341 + C00001	-26.6008007337	576.759891549	0.7572125087	-16.4179194743	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00281 = R00341 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C=O = CC(O)CCC=O	4	162.865283355	-11.2735141123	402.621097498	343.493296856	284.365496214	225.237695572	166.109894924	106.982094218	47.8542929362	-70.4013788222	-129.529820129	-188.664025667	402.621097498	343.493296856	284.365496214	225.237695572	166.109894924	106.982094218	47.8542929362	-70.4013788222	-129.529820129	-188.664025667	-247.855700153	-307.605348142	-371.703999071	-449.288440839
R00281 + C00282 = R00172 + C00001	-22.1703607524	480.698870351	0.442950978566	-9.60408526463	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00281 = R00172 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)C=O = CCCC(O)C=O	4	66.8042651666	-57.0811966253	356.813409198	297.685608557	238.557807915	179.430007273	120.302206631	61.174405977	2.04660521549	-116.209009259	-175.33692981	-234.465928956	356.813409198	297.685608557	238.557807915	179.430007273	120.302206631	61.174405977	2.04660521549	-116.209009259	-175.33692981	-234.465928956	-293.605655308	-352.84706461	-412.735113326	-473.19255453
R00284 + C00282 = R00132 + C00001	-24.7188603581	535.955566227	0.881937389146	-19.1222105683	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00284 = R00132 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(O)CO = CC(=O)CCCO	4	122.060961736	-30.7314737002	383.163130791	324.03533015	264.907529508	205.779728866	146.651928225	87.524127583	28.3963269414	-89.8592743418	-148.987074983	-208.114875625	383.163130791	324.03533015	264.907529508	205.779728866	146.651928225	87.524127583	28.3963269414	-89.8592743418	-148.987074983	-208.114875625	-267.242676267	-326.370476908	-385.49827755	-444.626078192
R00197 + C00282 = R00209 + C00001	-24.4180841021	529.434120407	0.766203190489	-16.6128558864	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00197 = R00209 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CC(=O)O = CCCCC(=O)O	4	102.319945412	-40.14517996	387.00880586	327.877059205	268.70993801	209.202372837	147.252595725	81.3246682291	19.3643146771	-99.3125080446	-158.444275536	-217.572473004	387.00880586	327.877059205	268.70993801	209.202372837	147.252595725	81.3246682291	19.3643146771	-99.3125080446	-158.444275536	-217.572473004	-276.70031333	-335.82811794	-394.955918978	-454.083719659
R00140 + C00282 = R00196 + C00001	-22.9658449933	497.946599437	0.792183698683	-17.176166564	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00140 = R00196 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCC(O)CC(O)CO = OCCCC(O)CO	4	84.051993366	-48.8564403991	365.038167129	305.910366487	246.782565846	187.654765204	128.526964559	69.3991638905	10.2713629756	-107.984268371	-167.112342312	-226.242875629	365.038167129	305.910366487	246.782565846	187.654765204	128.526964559	69.3991638905	10.2713629756	-107.984268371	-167.112342312	-226.242875629	-285.397971081	-344.795575172	-406.348999249	-478.331291218
R00143 + C00282 = R00132 + C00001	-28.678869219	621.816676349	0.24574019218	-5.32815113385	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00143 = R00132 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)C(O)CCO = CC(=O)CCCO	4	207.922065989	10.2122751589	424.106890933	364.979090291	305.851289649	246.723489007	187.595688355	128.467887612	69.3400859547	-48.9156270239	-108.044443034	-167.182392942	424.106890933	364.979090291	305.851289649	246.723489007	187.595688355	128.467887612	69.3400859547	-48.9156270239	-108.044443034	-167.182392942	-226.411247428	-286.508112146	-352.651023167	-432.970190369
R00338 + C00282 = R00158 + C00001	-23.6422491796	512.612428824	0.604417163588	-13.1050031617	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00338 = R00158 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(=O)CO = CCCC(=O)CO	4	98.7178241655	-41.8628884493	372.031716363	312.903915722	253.77611508	194.648314438	135.520513796	76.392713152	17.2649124814	-100.990691982	-160.118521535	-219.246611207	372.031716363	312.903915722	253.77611508	194.648314438	135.520513796	76.392713152	17.2649124814	-100.990691982	-160.118521535	-219.246611207	-278.377294397	-337.533165309	-396.882279597	-456.62173755
R00220 + C00282 = R00158 + C00001	-27.9426830389	605.854650784	0.480828685153	-10.4253515929	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00220 = R00158 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(=O)CO = CCCC(=O)CO	4	191.960040108	2.60061928006	416.495235661	357.36743502	298.239634378	239.111833735	179.984033083	120.856232334	61.7284306226	-56.5272883696	-115.656159015	-174.794652053	416.495235661	357.36743502	298.239634378	239.111833735	179.984033083	120.856232334	61.7284306226	-56.5272883696	-115.656159015	-174.794652053	-234.028618318	-294.147949212	-359.243352507	-427.658604428
R00266 + C00282 = R00169 + C00001	-30.2029470187	654.861807407	0.738442301504	-16.0109429033	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00266 = R00169 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)CO = CC(O)CC(C)O	4	240.967202916	25.9701878845	439.864792376	380.736991734	321.609191093	262.481390451	203.353589809	144.225789168	85.0979885261	-33.1576127571	-92.2854133987	-151.41321404	439.864792376	380.736991734	321.609191093	262.481390451	203.353589809	144.225789168	85.0979885261	-33.1576127571	-92.2854133987	-151.41321404	-210.541014682	-269.668815324	-328.796615965	-387.924416607
R00212 + C00282 = R00209 + C00001	-24.3390410526	527.720305054	0.45039588372	-9.7655060706	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00212 = R00209 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCC(=O)O = CCCCC(=O)O	4	101.489725531	-40.5410788319	385.727766223	326.596427722	267.433367483	207.96445443	146.27166583	80.7854473	18.953136845	-99.7068494374	-158.838460879	-217.966642739	385.727766223	326.596427722	267.433367483	207.96445443	146.27166583	80.7854473	18.953136845	-99.7068494374	-158.838460879	-217.966642739	-277.094481504	-336.222285958	-395.350086981	-454.477887661
R00149 + C00282 = R00172 + C00001	-25.6226835939	555.552306816	0.518613307149	-11.2445996561	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00149 = R00172 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)C=O = CCCC(O)C=O	4	141.657671563	-21.3865814742	392.508082154	333.380281513	274.25248087	215.124680223	155.996879529	96.8690783547	37.7412723907	-80.5149143345	-139.648035712	-198.828899167	392.508082154	333.380281513	274.25248087	215.124680223	155.996879529	96.8690783547	37.7412723907	-80.5149143345	-139.648035712	-198.828899167	-258.473345513	-321.713828099	-394.502423629	-464.001617456
R00287 + C00282 = R00326 + C00001	-28.2337583349	612.165759905	0.804520962116	-17.4436637267	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00287 = R00326 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(=O)CCO = CCC(=O)CC=O	4	199.856786074	6.36626364774	417.677709645	358.54991242	299.422145938	240.294686875	181.170300423	122.076482146	63.2732952224	-48.5835650151	-106.3772217	-165.341049391	417.677709645	358.54991242	299.422145938	240.294686875	181.170300423	122.076482146	63.2732952224	-48.5835650151	-106.3772217	-165.341049391	-224.452074053	-283.578193218	-342.705825673	-401.833609496
R00190 + C00282 = R00158 + C00001	-27.7369509457	601.393957252	0.654587540683	-14.1927997864	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00190 = R00158 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCCO = CCCC(=O)CO	4	187.499352761	0.473494733104	414.368099224	355.240298583	296.112497941	236.9846973	177.856896658	118.729096016	59.6012953747	-58.6543059085	-117.78210655	-176.909907192	414.368099224	355.240298583	296.112497941	236.9846973	177.856896658	118.729096016	59.6012953747	-58.6543059085	-117.78210655	-176.909907192	-236.037707833	-295.165508475	-354.293309117	-413.421109758
R00262 + C00282 = R00256 + C00001	-25.060463476	543.362222109	0.713282151379	-15.4654192702	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00262 = R00256 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)CO = CCCC(O)CO	4	129.467611749	-27.199536618	386.695079156	327.567278514	268.439477872	209.31167723	150.183876578	91.0560758348	31.9282741778	-86.3274388008	-145.456254811	-204.594204719	386.695079156	327.567278514	268.439477872	209.31167723	150.183876578	91.0560758348	31.9282741778	-86.3274388008	-145.456254811	-204.594204719	-263.823059205	-323.919923923	-390.062834944	-470.382002146
R00190 + C00282 = R00132 + C00001	-30.8251346321	668.352110351	0.478530002893	-10.3755114492	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00190 = R00132 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CO)CCCO = CC(=O)CCCO	4	254.457504128	32.4031764847	446.297784306	387.169983664	328.042183022	268.914382381	209.786581736	150.658781064	91.530980123	-26.724654124	-85.8527544322	-144.983551355	446.297784306	387.169983664	328.042183022	268.914382381	209.786581736	150.658781064	91.530980123	-26.724654124	-85.8527544322	-144.983551355	-204.141276413	-263.564546767	-325.324159087	-397.914046453
R00203 + C00282 = R00316 + C00001	-25.8121321838	559.659940615	1.12047105314	-24.2941093977	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00203 = R00316 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CCO = CCC(O)CCO	4	145.765334779	-19.4278001079	394.466806968	335.339006326	276.211205685	217.083405043	157.955604399	98.8278037342	39.7000028599	-78.5556240114	-137.683657269	-196.813783839	394.466806968	335.339006326	276.211205685	217.083405043	157.955604399	98.8278037342	39.7000028599	-78.5556240114	-137.683657269	-196.813783839	-255.964820624	-315.322698747	-376.549469999	-447.483725004
R00276 + C00282 = R00311 + C00001	-27.2803301322	591.493481942	0.811592598737	-17.5969913056	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00276 = R00311 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)C(C)O = CCC(=O)CC	4	177.598875004	-4.24764970562	409.646959489	350.519158847	291.391358206	232.263557564	173.135756918	114.007956234	54.880155169	-63.3754926768	-122.503716606	-181.635749358	409.646959489	350.519158847	291.391358206	232.263557564	173.135756918	114.007956234	54.880155169	-63.3754926768	-122.503716606	-181.635749358	-240.805794559	-300.34856776	-363.021870119	-437.911049078
R00262 + C00282 = R00316 + C00001	-27.8535458206	603.92197316	0.856732384391	-18.575714395	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00262 = R00316 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(O)CO = CCC(O)CCO	4	190.0273628	1.67900226833	415.573618042	356.4458174	297.318016759	238.190216116	179.062415464	119.934614721	60.8068130641	-57.4488999145	-116.577715924	-175.715665833	415.573618042	356.4458174	297.318016759	238.190216116	179.062415464	119.934614721	60.8068130641	-57.4488999145	-116.577715924	-175.715665833	-234.944520319	-295.041385036	-361.184296058	-441.50346326
R00292 + C00282 = R00350 + C00001	-22.9305017641	497.180285775	0.465049747893	-10.0832318862	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00292 = R00350 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CC(C)O = CCCC(C)=O	4	83.2856812836	-49.2218641812	364.67274031	305.544939669	246.417139027	187.289338385	128.161537744	69.033737102	9.90593646042	-108.349664823	-167.477465464	-226.605266106	364.67274031	305.544939669	246.417139027	187.289338385	128.161537744	69.033737102	9.90593646042	-108.349664823	-167.477465464	-226.605266106	-285.733066748	-344.860867389	-403.988668031	-463.116468673
R00166 + C00282 = R00267 + C00001	-27.5958297384	598.334160179	0.378439722557	-8.20534898647	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00166 = R00267 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)C=O = O=CCCCC=O	4	184.439552463	-0.985602445472	412.909008246	353.781207604	294.653406963	235.525606321	176.397805673	117.270004976	58.1422037763	-60.1134588883	-119.241817528	-178.375196821	412.909008246	353.781207604	294.653406963	235.525606321	176.397805673	117.270004976	58.1422037763	-60.1134588883	-119.241817528	-178.375196821	-237.55865106	-297.230109076	-360.811122098	-437.514116234
R00301 + C00282 = R00172 + C00001	-27.2019641286	589.794346333	0.618679388303	-13.414237431	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00301 = R00172 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCCO = CCCC(O)C=O	4	175.899741772	-5.05789882784	408.836705798	349.708905157	290.581104515	231.453303873	172.325503232	113.197702589	54.0699019351	-64.1857006825	-123.313513454	-182.441435337	408.836705798	349.708905157	290.581104515	231.453303873	172.325503232	113.197702589	54.0699019351	-64.1857006825	-123.313513454	-182.441435337	-241.570442948	-300.709792266	-359.91727736	-419.194958153
R00203 + C00282 = R00245 + C00001	-24.8755543	539.35301211	0.600507647193	-13.0202368318	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00203 = R00245 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)C(O)CCO = CC(O)CCCO	4	125.458406274	-29.1113674	384.783239676	325.655439034	266.527638393	207.399837751	148.272037107	89.1442364421	30.0164355678	-88.2391913035	-147.367224561	-206.497351132	384.783239676	325.655439034	266.527638393	207.399837751	148.272037107	89.1442364421	30.0164355678	-88.2391913035	-147.367224561	-206.497351132	-265.648387916	-325.00626604	-386.233037291	-457.167292296
R00185 + C00282 = R00170 + C00001	-29.5883987271	641.537140622	0.562399423101	-12.1939724117	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00185 = R00170 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CCO = CCC(O)CC=O	4	227.642536131	19.616183761	433.510788252	374.382987611	315.255186969	256.127386327	196.999585686	137.871785044	78.7439844026	-39.5116168806	-98.6394175222	-157.767218164	433.510788252	374.382987611	315.255186969	256.127386327	196.999585686	137.871785044	78.7439844026	-39.5116168806	-98.6394175222	-157.767218164	-216.895018805	-276.022819447	-335.150620089	-394.27842073
R00266 + C00282 = R00245 + C00001	-25.2222945767	546.871052127	0.471313177281	-10.2190358755	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00266 = R00245 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)CO = CC(O)CCCO	4	132.976447636	-25.52631221	388.368292281	329.24049164	270.112690998	210.984890356	151.857089715	92.7292890732	33.6014884316	-84.6541128516	-143.781913493	-202.909714135	388.368292281	329.24049164	270.112690998	210.984890356	151.857089715	92.7292890732	33.6014884316	-84.6541128516	-143.781913493	-202.909714135	-262.037514776	-321.165315418	-380.29311606	-439.420916701
R00191 + C00282 = R00267 + C00001	-26.19273698	567.912232837	0.586777741667	-12.7225443337	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00191 = R00267 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CC=O = O=CCCCC=O	4	154.017628346	-15.4926092175	398.401995274	339.274194632	280.146393991	221.018593349	161.890792707	102.762992066	43.6351914241	-74.6204098591	-133.748210501	-192.876011142	398.401995274	339.274194632	280.146393991	221.018593349	161.890792707	102.762992066	43.6351914241	-74.6204098591	-133.748210501	-192.876011142	-252.003811784	-311.131612426	-370.259413067	-429.387213709
R00175 + C00282 = R00209 + C00001	-27.4697717299	595.600964137	0.352951492911	-7.65271191687	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00175 = R00209 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(O)CCCCO = CCCCC(=O)O	4	169.370384614	-8.17148980713	418.097355248	358.966016746	299.802956508	240.334043455	178.641254855	113.155036325	51.3227258698	-67.3372604126	-126.468871854	-185.597053714	418.097355248	358.966016746	299.802956508	240.334043455	178.641254855	113.155036325	51.3227258698	-67.3372604126	-126.468871854	-185.597053714	-244.724892479	-303.852696933	-362.980497956	-422.108298636
R00266 + C00282 = R00256 + C00001	-22.9921931597	498.517881699	0.590682539769	-12.8072083616	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00266 = R00256 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(O)CO = CCCC(O)CO	4	84.6232772076	-48.5840178355	365.310586656	306.182786014	247.054985373	187.927184731	128.799384089	69.6715834477	10.5437828061	-107.711818477	-166.839619119	-225.96741976	365.310586656	306.182786014	247.054985373	187.927184731	128.799384089	69.6715834477	10.5437828061	-107.711818477	-166.839619119	-225.96741976	-285.095220402	-344.223021044	-403.350821685	-462.478622327
R00228 + C00282 = R00341 + C00001	-29.5486231422	640.674724401	0.527171323541	-11.4301549956	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00228 = R00341 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)CO = CC(O)CCC=O	4	226.78011991	19.204931734	433.099536225	373.971735584	314.843934942	255.7161343	196.588333659	137.460533017	78.3327323756	-39.9228689076	-99.0506695492	-158.178470191	433.099536225	373.971735584	314.843934942	255.7161343	196.588333659	137.460533017	78.3327323756	-39.9228689076	-99.0506695492	-158.178470191	-217.306270832	-276.434071474	-335.561872116	-394.689672757
R00215 + C00282 = R00350 + C00001	-27.9047367753	605.031897999	0.269037992752	-5.83329521062	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00215 = R00350 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(C)=O = CCCC(C)=O	4	191.137288737	2.20828184411	416.102895506	356.975094865	297.847294223	238.71949358	179.59169293	120.463892206	61.3360907393	-56.9196013334	-116.048227305	-175.184278326	416.102895506	356.975094865	297.847294223	238.71949358	179.59169293	120.463892206	61.3360907393	-56.9196013334	-116.048227305	-175.184278326	-234.394292485	-294.316510373	-359.478728091	-438.612013069
R00204 + C00282 = R00214 + C00001	-29.6816111453	643.558176933	0.601130236031	-13.0337358338	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00204 = R00214 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=C(CCO)CCO = CCC(=O)CCO	4	229.663572442	20.5799356702	434.474540162	375.34673952	316.218938878	257.091138237	197.963337595	138.835536953	79.7077363118	-38.5478649714	-97.675665613	-156.803466255	434.474540162	375.34673952	316.218938878	257.091138237	197.963337595	138.835536953	79.7077363118	-38.5478649714	-97.675665613	-156.803466255	-215.931266896	-275.059067538	-334.18686818	-393.314668821
R00301 + C00282 = R00200 + C00001	-28.1206405778	609.713135039	0.538080756406	-11.6666938644	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00301 = R00200 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CC(O)CCCO = O=CCCCCO	4	195.818527468	4.44057858187	418.335188994	359.207388353	300.079587711	240.951787069	181.823986422	122.696185727	63.5683845525	-54.6872753495	-113.815608876	-172.948737151	418.335188994	359.207388353	300.079587711	240.951787069	181.823986422	122.696185727	63.5683845525	-54.6872753495	-113.815608876	-172.948737151	-232.129692896	-291.777280902	-355.195368209	-431.600049565
R00169 + C00282 = R00254 + C00001	-22.2282662021	481.954379208	0.534961620766	-11.5990646095	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00169 = R00254 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CC(C)O = CCCC(C)O	4	68.0597747166	-56.4824940095	357.412110482	298.28430984	239.156509199	180.028708557	120.900907915	61.7731072737	2.64530663212	-115.610294651	-174.738095293	-233.865895934	357.412110482	298.28430984	239.156509199	180.028708557	120.900907915	61.7731072737	2.64530663212	-115.610294651	-174.738095293	-233.865895934	-292.993696576	-352.121497218	-411.249297859	-470.377098501
R00340 + C00282 = R00225 + C00001	-25.640005954	555.927891095	0.728635740198	-15.7983165507	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00340 = R00225 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(C)O = CCC(O)CC	4	142.033286604	-21.2074655869	392.687138904	333.559338263	274.431537621	215.30373698	156.175936338	97.0481356963	37.9203350547	-80.3352662285	-139.46306687	-198.590867512	392.687138904	333.559338263	274.431537621	215.30373698	156.175936338	97.0481356963	37.9203350547	-80.3352662285	-139.46306687	-198.590867512	-257.718668153	-316.846468795	-375.974269437	-435.102070078
R00185 + C00282 = R00200 + C00001	-26.601776904	576.78105692	0.694403072342	-15.0560821348	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00185 = R00200 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCC(O)CCO = O=CCCCCO	4	162.886452429	-11.2634194221	402.631185069	343.503384428	284.375583786	225.247783144	166.119982503	106.992181861	47.8643812195	-70.3912200637	-129.519020705	-188.646821347	402.631185069	343.503384428	284.375583786	225.247783144	166.119982503	106.992181861	47.8643812195	-70.3912200637	-129.519020705	-188.646821347	-247.774621989	-306.90242263	-366.030223272	-425.158023913
R00132 + C00282 = R00350 + C00001	-27.7886314649	602.514496855	0.178863280367	-3.87812258797	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00132 = R00350 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(=O)CCCO = CCCC(C)=O	4	188.619892364	1.00783554424	414.902440036	355.774639394	296.646838752	237.519038111	178.391237469	119.263436827	60.1356361859	-58.1199650974	-117.247765739	-176.375566381	414.902440036	355.774639394	296.646838752	237.519038111	178.391237469	119.263436827	60.1356361859	-58.1199650974	-117.247765739	-176.375566381	-235.503367022	-294.631167664	-353.758968305	-412.886768947
R00228 + C00282 = R00200 + C00001	-25.9056717406	561.688069962	0.414100040277	-8.97853777845	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00228 = R00200 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCC(O)CO = O=CCCCCO	4	147.793465471	-18.4606651705	395.433939321	336.306138679	277.178338038	218.050537396	158.922736754	99.7949361127	40.6671354711	-77.5884658121	-136.716266454	-195.844067095	395.433939321	336.306138679	277.178338038	218.050537396	158.922736754	99.7949361127	40.6671354711	-77.5884658121	-136.716266454	-195.844067095	-254.971867737	-314.099668379	-373.22746902	-432.355269662
R00159 + C00282 = R00316 + C00001	-29.5769606888	641.289140502	1.03786284425	-22.5029940821	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00159 = R00316 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)CCO = CCC(O)CCO	4	227.394536011	19.4979223582	433.39252685	374.264726208	315.136925566	256.009124925	196.881324283	137.753523641	78.6257229998	-39.6298782834	-98.757678925	-157.885479567	433.39252685	374.264726208	315.136925566	256.009124925	196.881324283	137.753523641	78.6257229998	-39.6298782834	-98.757678925	-157.885479567	-217.013280208	-276.14108085	-335.268881492	-394.396682133
R00340 + C00282 = R00254 + C00001	-26.2815977997	569.838917574	0.378856028712	-8.21437535737	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00340 = R00254 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)C(C)O = CCCC(C)O	4	155.944313083	-14.5738498247	399.320754667	340.192954025	281.065153383	221.937352742	162.8095521	103.681751459	44.5539508169	-73.7016504663	-132.829451108	-191.95725175	399.320754667	340.192954025	281.065153383	221.937352742	162.8095521	103.681751459	44.5539508169	-73.7016504663	-132.829451108	-191.95725175	-251.085052391	-310.212853033	-369.340653674	-428.468454316
R00214 + C00282 = R00311 + C00001	-27.7698227595	602.106685563	0.506396086326	-10.9797052635	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00214 = R00311 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(=O)CCO = CCC(=O)CC	4	188.212081072	0.813366543794	414.707971035	355.580170394	296.452369752	237.32456911	178.196768469	119.068967827	59.9411671854	-58.3144340978	-117.442234739	-176.570035381	414.707971035	355.580170394	296.452369752	237.32456911	178.196768469	119.068967827	59.9411671854	-58.3144340978	-117.442234739	-176.570035381	-235.697836023	-294.825636664	-353.953437306	-413.081237948
R00196 + C00282 = R00256 + C00001	-26.735396441	579.678202404	0.43725363128	-9.48055509615	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00196 = R00256 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCC(O)CO = CCCC(O)CO	4	165.783597913	-9.88188586112	404.01271863	344.884917989	285.757117347	226.629316705	167.501516064	108.373715422	49.2459147805	-69.0096865027	-128.137487144	-187.265287786	404.01271863	344.884917989	285.757117347	226.629316705	167.501516064	108.373715422	49.2459147805	-69.0096865027	-128.137487144	-187.265287786	-246.393088428	-305.520889069	-364.648689711	-423.776490352
R00196 + C00282 = R00245 + C00001	-28.848177734	625.487632037	0.43943483082	-9.5278479735	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00196 = R00245 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCC(O)CO = CC(O)CCCO	4	211.593027546	11.9628108567	425.857415348	366.729614706	307.601814065	248.474013423	189.346212782	130.21841214	71.0906114983	-47.1649897849	-106.292790427	-165.420591068	425.857415348	366.729614706	307.601814065	248.474013423	189.346212782	130.21841214	71.0906114983	-47.1649897849	-106.292790427	-165.420591068	-224.54839171	-283.676192351	-342.803992993	-401.931793635
R00158 + C00282 = R00350 + C00001	-30.6705246626	664.99984926	0.450113748566	-9.75938880213	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00158 = R00350 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(=O)CO = CCCC(C)=O	4	251.105243037	30.8046163751	444.699224196	385.571423555	326.443622913	267.315822271	208.188021626	149.060220955	89.9324200134	-28.3232142336	-87.4513145418	-146.582111465	444.699224196	385.571423555	326.443622913	267.315822271	208.188021626	149.060220955	89.9324200134	-28.3232142336	-87.4513145418	-146.582111465	-205.739836523	-265.163106877	-326.922719197	-399.512606563
R00245 + C00282 = R00254 + C00001	-27.3659845059	593.350644358	0.450747195817	-9.77312323702	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00245 = R00254 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCCO = CCCC(C)O	4	179.456039867	-3.36204157861	410.532562913	351.404762271	292.27696163	233.149160988	174.021360346	114.893559705	55.765759063	-62.4898422202	-121.617642862	-180.745443503	410.532562913	351.404762271	292.27696163	233.149160988	174.021360346	114.893559705	55.765759063	-62.4898422202	-121.617642862	-180.745443503	-239.873244145	-299.001044787	-358.128845428	-417.25664607
R00196 + C00282 = R00194 + C00001	-25.5473778356	553.919523601	0.472709510048	-10.2493112322	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00196 = R00194 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCC(O)CO = OCCCCCO	4	140.02491911	-22.1651762407	391.729428251	332.601627609	273.473826967	214.346026326	155.218225684	96.0904250425	36.9626244009	-81.2929768823	-140.420777524	-199.548578166	391.729428251	332.601627609	273.473826967	214.346026326	155.218225684	96.0904250425	36.9626244009	-81.2929768823	-140.420777524	-199.548578166	-258.676378807	-317.804179449	-376.93198009	-436.059780732
R00256 + C00282 = R00254 + C00001	-29.6187661657	642.195568944	0.762507134497	-16.5327178157	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00256 = R00254 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)CO = CCCC(C)O	4	228.300964453	19.9301620645	433.824766556	374.696965914	315.569165273	256.441364631	197.313563989	138.185763348	79.0579627061	-39.1976385771	-98.3254392187	-157.45323986	433.824766556	374.696965914	315.569165273	256.441364631	197.313563989	138.185763348	79.0579627061	-39.1976385771	-98.3254392187	-157.45323986	-216.581040502	-275.708841144	-334.836641785	-393.964442427
R00316 + C00282 = R00225 + C00001	-25.9054244171	561.682707483	0.539241329517	-11.6918574688	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00316 = R00225 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CCO = CCC(O)CC	4	147.788102992	-18.4632223237	395.431382168	336.303581526	277.175780884	218.047980243	158.920179601	99.7923789595	40.6645783179	-77.5910229653	-136.718823607	-195.846624249	395.431382168	336.303581526	277.175780884	218.047980243	158.920179601	99.7923789595	40.6645783179	-77.5910229653	-136.718823607	-195.846624249	-254.97442489	-314.102225532	-373.230026173	-432.357826815
R00341 + C00282 = R00218 + C00001	-23.9014482777	518.232396631	0.393527316777	-8.53247895873	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00341 = R00218 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCC=O = CCCCC=O	4	104.33779214	-39.1829490363	374.711655455	315.583854813	256.456054172	197.32825353	138.200452889	79.0726522469	19.9448516053	-98.3107496779	-157.43855032	-216.566350961	374.711655455	315.583854813	256.456054172	197.32825353	138.200452889	79.0726522469	19.9448516053	-98.3107496779	-157.43855032	-216.566350961	-275.694151603	-334.821952244	-393.949752886	-453.077553528
R00172 + C00282 = R00218 + C00001	-28.5381824237	618.766298219	0.598524108084	-12.9772296376	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00172 = R00218 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)C=O = CCCCC=O	4	204.871690718	8.75767240121	422.652282679	363.524482037	304.396681396	245.268880753	186.141080107	127.013279413	67.8854782505	-50.3701803171	-109.498501714	-168.631508748	422.652282679	363.524482037	304.396681396	245.268880753	186.141080107	127.013279413	67.8854782505	-50.3701803171	-109.498501714	-168.631508748	-227.811257523	-287.447296852	-350.785699707	-427.040500912
R00170 + C00282 = R00218 + C00001	-24.794214497	537.589398436	0.645984455244	-14.0062672579	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00170 = R00218 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CC=O = CCCCC=O	4	123.694793945	-29.9523640414	383.94224045	324.814439808	265.686639167	206.558838525	147.431037883	88.3032372418	29.1754366002	-89.080164683	-148.207965325	-207.335765966	383.94224045	324.814439808	265.686639167	206.558838525	147.431037883	88.3032372418	29.1754366002	-89.080164683	-148.207965325	-207.335765966	-266.463566608	-325.59136725	-384.719167891	-443.846968533
R00159 + C00282 = R00194 + C00001	-25.7228989777	557.725181779	0.39728533797	-8.61396056198	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00159 = R00194 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCC(O)CCO = OCCCCCO	4	143.830577288	-20.3504090765	393.544195415	334.416394773	275.288594132	216.16079349	157.032992848	97.9051922067	38.7773915651	-79.4782097181	-138.60601036	-197.733811001	393.544195415	334.416394773	275.288594132	216.16079349	157.032992848	97.9051922067	38.7773915651	-79.4782097181	-138.60601036	-197.733811001	-256.861611643	-315.989412285	-375.117212926	-434.245013568
R00316 + C00282 = R00309 + C00001	-23.371952188	506.751835938	0.869115651014	-18.8442090011	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00316 = R00309 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CCO = CCCCCO	4	92.8572314466	-44.6575722416	369.23703225	310.109231608	250.981430967	191.853630325	132.725829683	73.5980290416	14.4702284	-103.785372883	-162.913173525	-222.040974166	369.23703225	310.109231608	250.981430967	191.853630325	132.725829683	73.5980290416	14.4702284	-103.785372883	-162.913173525	-222.040974166	-281.168774808	-340.29657545	-399.424376091	-458.552176733
R00200 + C00282 = R00218 + C00001	-27.6032300009	598.494613042	0.480285775775	-10.4135802047	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00200 = R00218 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	O=CCCCCO = CCCCC=O	4	184.600008551	-0.909087312898	412.985517178	353.857716537	294.729915895	235.602115254	176.474314612	117.34651397	58.2187133287	-60.0368879545	-119.164688596	-178.292489238	412.985517178	353.857716537	294.729915895	235.602115254	176.474314612	117.34651397	58.2187133287	-60.0368879545	-119.164688596	-178.292489238	-237.420289879	-296.548090521	-355.675891163	-414.803691804
R00256 + C00282 = R00309 + C00001	-26.229921036	568.718459398	0.410456376565	-8.8995356795	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00256 = R00309 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(O)CO = CCCCCO	4	154.823854907	-15.1081518066	398.786452685	339.658652043	280.530851402	221.40305076	162.275250118	103.147449477	44.019648835	-74.2359524482	-133.36375309	-192.491553731	398.786452685	339.658652043	280.530851402	221.40305076	162.275250118	103.147449477	44.019648835	-74.2359524482	-133.36375309	-192.491553731	-251.619354373	-310.747155015	-369.874955656	-429.002756298
R00245 + C00282 = R00309 + C00001	-24.1003322991	522.544609925	0.369324660185	-8.00771574841	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00245 = R00309 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CC(O)CCCO = CCCCCO	4	108.650005434	-37.1266258656	376.767978626	317.640177984	258.512377343	199.384576701	140.256776059	81.1289754176	22.001174776	-96.2544265072	-155.382227149	-214.51002779	376.767978626	317.640177984	258.512377343	199.384576701	140.256776059	81.1289754176	22.001174776	-96.2544265072	-155.382227149	-214.51002779	-273.637828432	-332.765629074	-391.893429715	-451.021230357
R00194 + C00282 = R00309 + C00001	-27.5403094431	597.130366362	0.432268426884	-9.37246564503	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00194 = R00309 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	OCCCCCO = CCCCCO	4	183.235761871	-1.55964234516	412.334962146	353.207161505	294.079360863	234.951560221	175.82375958	116.695958938	57.5681582965	-60.6874429868	-119.815243628	-178.94304427	412.334962146	353.207161505	294.079360863	234.951560221	175.82375958	116.695958938	57.5681582965	-60.6874429868	-119.815243628	-178.94304427	-238.070844912	-297.198645553	-356.326446195	-415.454246837
R00254 + C00282 = R00138 + C00001	-23.9628824961	519.564416424	0.519261130132	-11.2586457867	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00254 = R00138 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCC(C)O = CCCCC	4	105.669811933	-38.5477617259	375.346842765	316.219042124	257.091241482	197.963440841	138.835640199	79.7078395573	20.5800389157	-97.6755623675	-156.803363009	-215.931163651	375.346842765	316.219042124	257.091241482	197.963440841	138.835640199	79.7078395573	20.5800389157	-97.6755623675	-156.803363009	-215.931163651	-275.058964292	-334.186764934	-393.314565576	-452.442366217
R00225 + C00282 = R00138 + C00001	-24.3817144435	528.645551651	0.38425304559	-8.33139374717	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00225 = R00138 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCC(O)CC = CCCCC	4	114.75094716	-34.2173291823	379.677275309	320.549474667	261.421674026	202.293873384	143.166072743	84.0382721009	24.9104714593	-93.3451298239	-152.472930466	-211.600731107	379.677275309	320.549474667	261.421674026	202.293873384	143.166072743	84.0382721009	24.9104714593	-93.3451298239	-152.472930466	-211.600731107	-270.728531749	-329.85633239	-388.984133032	-448.111933674
R00309 + C00282 = R00138 + C00001	-27.0820123435	587.193545732	0.511159235756	-11.0829801077	B2PLYP	DefBas-5	D3	COSMO	B32DC	R00309 = R00138 + C00001	B2PLYP_DefBas-5_COSMO_D3	B25DC_B32DC	CCCCCO = CCCCC	4	173.298941241	-6.29811725614	407.596487235	348.468686594	289.340885952	230.21308531	171.085284669	111.957484027	52.8296833855	-65.4259178978	-124.553718539	-183.681519181	407.596487235	348.468686594	289.340885952	230.21308531	171.085284669	111.957484027	52.8296833855	-65.4259178978	-124.553718539	-183.681519181	-242.809319823	-301.937120464	-361.064921106	-420.192721748