mol_id	log(IGC50-1)	ALOGPs	ALOGpS	TotalEnergy	ElectronicEnergy	CoreRepulsion	FinalHeat	IonisationPotential	HomoEnergy	LumoEnergy	DipolPointCharge	DipolHybrid	DipolSum	ElectronNuclear1	ElectronElectron1	ResonanceEnergy	ExchangeEnergy	ElectronElectronRepulsion	ElectronNuclearAttraction	NuclearNuclearRepulsion	TotalElectrostaticInteraction	PrincipalMomentsInertiaA	PrincipalMomentsInertiaB	PrincipalMomentsInertiaC
mol_1	-0.12	2.03	-1.86	-850.34	-3253.19	2402.85	22.02	9.65	-9.65	0.55	0	0	0	-1131.92	468.57	-170.15	-80.24	2300.55	-4640	2402.85	63.41	147.68	147.78	295.46
mol_2	0.25	3.15	-2.72	-1162.07	-5372.47	4210.4	6.79	9.06	-9.06	0.49	0.07	0.01	0.08	-1530.58	630.28	-237.91	-112.97	4073.03	-8194.32	4210.4	89.11	158.38	573.81	721.18
mol_3	0.25	2.56	-2.26	-1006.2	-4273.18	3266.97	14.41	9.33	-9.33	0.52	0.3	0.04	0.27	-1331.29	549.47	-204.04	-96.6	3146.96	-6337.67	3266.97	76.26	153.03	328.62	476.14
mol_4	1.25	4.34	-4.3	-1473.66	-7696.28	6222.62	-5.07	9.37	-9.37	0.52	0.31	0.06	0.26	-1933.54	795.62	-304.28	-145.46	6046.58	-12155.2	6222.62	114	228.63	1474.85	1563.16
mol_5	1.79	4.81	-4.79	-1629.5	-8908.36	7278.87	-11.92	9.37	-9.37	0.52	0.32	0.06	0.26	-2134.36	877.75	-337.72	-161.75	7084.08	-14236.35	7278.87	126.59	234.99	2183.97	2271.36
mol_6	-0.24	0.9	-1.04	-1226.95	-5459.14	4232.19	19.37	9.45	-9.46	0.46	0.23	1.12	1.32	-1663.93	688.72	-234.37	-107.75	4083.64	-8225.46	4232.19	90.37	175.82	569.7	711.98
mol_7	0.69	3.67	-3.51	-1317.7	-6657.81	5340.11	4.71	9.38	-9.38	0.54	0.3	0.06	0.25	-1732.4	713.13	-270.69	-129.16	5183.8	-10422.48	5340.11	101.42	249.75	760.77	833.84
mol_8	0.42	3.01	-3.14	-1950.14	-10334.75	8384.61	-57.06	9.4	-9.4	0.5	1.05	0.62	1.54	-2657.26	1094.24	-356.99	-167.15	8160.99	-16408.58	8384.61	137.02	262.64	3110.11	3170.07
mol_9	-0.07	2.9	-2.48	-1949.87	-10879.32	8929.45	-50.98	9.4	-9.4	0.48	1.04	0.74	1.48	-2658.91	1095.98	-356.67	-167.08	8704.34	-17496.98	8929.45	136.81	357.4	2048.1	2166.81
mol_10	-0.21	2	-1.54	-1638.46	-7869.39	6230.93	-43.21	9.43	-9.43	0.48	1.06	0.62	1.54	-2255.44	929.8	-290.11	-134.58	6045.19	-12164.27	6230.93	111.86	222.62	1498.36	1587.38
mol_11	-0.83	1.07	-0.61	-1326.7	-5550.98	4224.28	-27.49	9.58	-9.58	0.42	1.17	0.57	1.55	-1852.44	764.19	-223.12	-102.05	4078.51	-8216.09	4224.28	86.71	178.03	570.72	693.78
mol_12	-0.66	1.58	-0.9	-1482.47	-6845.92	5363.45	-32.85	9.4	-9.4	0.5	1.01	0.64	1.56	-2055.3	848.53	-256.48	-118.26	5197.04	-10461.46	5363.45	99.03	243.43	722.68	880.21
mol_13	0.07	2.19	-1.71	-1638.36	-7980.35	6341.99	-40.89	9.32	-9.32	0.4	1.08	0.62	1.37	-2252.39	926.97	-290.35	-134.7	6160.64	-12390.51	6341.99	112.12	239.84	1255.98	1327.93
mol_14	-0.01	2.44	-1.79	-1794.1	-9521.11	7727.01	-45.56	9.43	-9.43	0.49	1.14	0.63	1.58	-2456.54	1012.33	-323.3	-150.82	7522.63	-15125.41	7727.01	124.23	502.92	1187.77	1448.33
mol_15	0.92	3.18	-3.36	-2149.58	-11790.22	9640.64	-1.94	8.93	-8.93	-0.13	1.14	0.57	1.52	-2954.16	1219.3	-385.52	-176.95	9399.08	-18891.97	9640.64	147.75	333.2	2762.07	2969.98
mol_16	1.97	5.04	-5.18	-1984.86	-11617.67	9632.81	34.18	8.82	-8.83	-0.06	0.35	0.06	0.3	-2633.56	1086.41	-399.81	-187.79	9398.86	-18881.78	9632.81	149.89	341.53	2715.65	2915.04
mol_17	1.05	4.02	-4.01	-1673.21	-8879.42	7206.21	47.6	8.95	-8.95	-0.07	0	0	0	-2233.62	923.65	-332.56	-155.14	7008.14	-14089.88	7206.22	124.47	295.35	1515.72	1739.84
mol_18	0.8	3.35	-3.9	-2460.81	-15863.72	13402.91	-5.69	9.24	-9.24	0.55	0.88	0.65	1.46	-3359.54	1387.2	-451.54	-209.3	13126.94	-26357.48	13402.91	172.37	1128.56	1953.6	2360.38
mol_19	0.75	3.48	-3.23	-2460.88	-15707.19	13246.31	-7.15	9.26	-9.26	0.36	1.11	0.65	1.54	-3359.22	1386.75	-451.61	-209.31	12968.26	-26042.07	13246.31	172.51	1122.09	2076.48	2602.88
mol_20	-0.16	1.82	-1.43	-1383.02	-6728.64	5345.63	7.17	8.02	-8.02	0.76	0.79	0.5	1.26	-1863.44	773.29	-271.97	-124.63	5178.62	-10420.52	5345.63	103.73	280.79	640.17	909.99
mol_21	-1.13	-0.14	-0.44	-1547.77	-6855.6	5307.83	-29.95	8.46	-8.46	0.57	0.38	0.84	1.16	-2184.87	905.08	-255.7	-113.56	5132.33	-10338.88	5307.83	101.28	307.59	665.66	964.31
mol_22	0.61	2.5	-2.63	-2014.58	-10606.32	8591.75	-34.35	7.87	-7.87	0.65	1.12	0.62	1.73	-2782.65	1148.62	-357.19	-162.59	8359.96	-16812.48	8591.75	139.23	212.38	2710.89	2901.25
mol_23	-0.05	1.34	-0.93	-1227.19	-5461.87	4234.68	13.99	8.06	-8.06	0.79	0.94	0.49	1.42	-1664.05	692.36	-238.13	-108.29	4084.39	-8228.14	4234.68	90.94	156.22	570.03	720.75
mol_24	-0.03	1.9	-1.53	-1382.97	-6671.73	5288.76	8.32	8.17	-8.17	0.74	1	0.48	1.46	-1865.15	774.82	-271.48	-124.55	5119.92	-10305.28	5288.76	103.4	285.6	721.53	942.15
mol_25	0.03	1.91	-1.55	-1382.97	-6646.1	5263.12	8.21	8.08	-8.09	0.79	0.97	0.5	1.47	-1864.66	774.26	-271.5	-124.58	5095.27	-10254.89	5263.12	103.5	191.39	875.54	996.52
mol_26	-0.28	1.32	-1.01	-1227.23	-5473.41	4246.18	12.99	8.48	-8.48	0.61	0.71	0.79	1.44	-1662.76	689.3	-236.49	-108.13	4096.45	-8251.78	4246.18	90.85	231.46	467	692.2
mol_27	0.76	3.57	-3.4	-2005.9	-12655.48	10649.57	-9.78	8.33	-8.33	0.64	0.77	0.85	1.48	-2664.42	1097.44	-403.32	-189.52	10409.29	-20904.96	10649.57	153.91	563.18	1670.46	2003.47
mol_28	-0.22	1.91	-1.51	-1382.99	-6773.34	5390.35	7.92	8.43	-8.43	0.61	0.89	0.8	1.57	-1863.18	770.98	-269.82	-124.41	5221.54	-10508.45	5390.35	103.44	321.54	584.43	840.63
mol_29	0.31	2.86	-2.28	-1694.6	-9533.15	7838.55	-4.39	8.35	-8.35	0.61	0.9	0.81	1.58	-2263.09	933.68	-336.96	-157.03	7633.62	-15343.36	7838.55	128.81	512.24	980.17	1337.19
mol_30	-0.14	1.31	-0.54	-1646.77	-6971.91	5325.14	-59.35	8.64	-8.64	0.3	0.8	0.35	0.55	-2365.36	972.02	-243.78	-107.84	5148.68	-10375.63	5325.14	98.19	176.33	842.35	1013.05
mol_31	0.93	2.77	-1.92	-1638.45	-8187.16	6548.71	-42.93	8.75	-8.75	0.43	1.31	0.72	1.53	-2248.76	924.76	-292.51	-135.03	6363.44	-12799.06	6548.71	113.1	481.03	662.59	1127.06
mol_32	0.06	2.51	-2.89	-1366.33	-5455.02	4088.7	6.91	9.7	-9.7	0.08	1.72	0.02	1.7	-1930.24	786.83	-204.3	-95.63	3956.06	-7967.74	4088.7	77.01	198.69	839.5	942
mol_33	0.25	2.63	-2.35	-1482.06	-6780.92	5298.86	-23.39	8.79	-8.79	0.52	0.89	0.36	1.25	-2045.93	839.49	-256.89	-118.44	5135.38	-10334.54	5298.86	99.7	178.86	843.68	1011.4
mol_34	0.91	3.47	-2.37	-1793.88	-9615.56	7821.67	-40.56	8.89	-8.89	0.47	1.04	0.73	1.38	-2451.52	1008.24	-324.68	-151.16	7617.12	-15313.55	7821.67	125.25	329.54	1289.19	1437.06
mol_35	-0.1	2.1	-1.54	-1326.2	-5604.27	4278.07	-15.85	9	-9	0.48	0.89	0.36	1.25	-1846.8	758.86	-223.03	-102.06	4131.75	-8323	4278.07	86.82	169.22	533.98	697.57
mol_36	0.21	2.54	-1.3	-1482.59	-6746.65	5264.06	-35.57	8.92	-8.92	0.44	0.96	0.71	1.32	-2050.44	844.66	-258.27	-118.66	5095.18	-10259.12	5264.06	100.12	190.93	875.09	995.56
mol_37	0.29	2.53	-1.23	-1482.59	-6769.77	5287.18	-35.55	9.05	-9.05	0.38	0.77	0.75	1.08	-2050.77	845.03	-258.26	-118.64	5118.19	-10305.32	5287.18	100.04	284.04	722.64	941.67
mol_38	-0.29	1.89	-0.59	-1326.77	-5634.06	4307.29	-29.01	8.96	-8.96	0.41	0.38	0.75	0.96	-1849.66	762.58	-224.9	-102.37	4158.64	-8378.35	4307.29	87.58	258.3	379.92	632.75
mol_39	0.16	2.45	-1.1	-1482.55	-6876.1	5393.56	-34.51	8.99	-8.99	0.41	0.38	0.75	1	-2050.23	844.44	-258.23	-118.65	5227.57	-10521.01	5393.56	100.12	319.51	579.97	833.7
mol_40	-0.35	1.39	-0.31	-1170.94	-4456.05	3285.12	-22.25	9.11	-9.11	0.4	0.74	0.7	1.23	-1650.68	682.11	-191.04	-86	3152.2	-6362.65	3285.12	74.67	150.41	320.27	470.68
mol_41	0.33	2.4	-1.64	-1609.71	-7664.88	6055.17	-9.97	9.02	-9.02	0.36	0.55	0.73	1.13	-2228.16	919.84	-280.75	-129.05	5872.52	-11819.28	6055.17	108.41	353.86	881.13	1150.31
mol_42	0.36	3	-3.15	-1183.95	-4250.12	3066.17	38.12	9.65	-9.65	0.06	0.01	1.42	1.43	-1691.9	693.6	-168.24	-79.1	2958.79	-5963.26	3066.17	61.7	147.69	1085.01	1232.7
mol_43	0.05	1.95	-1.37	-1431.45	-5541.96	4110.5	13.87	8.31	-8.31	0.47	2.68	0.41	3.09	-2058.17	844.2	-205.53	-91.19	3967.61	-7998.87	4110.5	79.24	151.76	856.29	1008.05
mol_44	-0.83	0.85	-0.74	-1803.22	-8213.25	6410.03	-80.35	8.86	-8.86	0.47	1.24	0.92	1.79	-2574.04	1061.82	-277.42	-123.99	6214.82	-12514.43	6410.03	110.42	242.99	1173.05	1367.58
mol_45	0.18	2.35	-1.97	-1587.35	-6806.29	5218.94	5.58	8.47	-8.47	0.31	1.36	0.76	1.7	-2255.58	921.54	-237.98	-107.45	5059.77	-10186.6	5218.94	92.12	374.4	773.5	1141.66
mol_46	1.31	3.16	-2.3	-2270.69	-12166.49	9895.8	-100.3	9.08	-9.08	0.35	1.82	0.98	2.8	-3171.57	1304.83	-379.58	-173.27	9636.26	-19383.16	9895.8	148.9	556.4	2818.8	3207.46
mol_47	-0.33	1.32	-0.45	-1646.81	-7006.67	5359.86	-60.42	8.94	-8.94	0.41	0.2	0.68	0.7	-2365.52	972.6	-244	-107.81	5182.32	-10444.26	5359.86	97.92	298.03	646.9	939.29
mol_48	1.8	3.77	-2.63	-2426.49	-13664.38	11237.89	-106.39	8.85	-8.85	0.35	0.59	0.79	1	-3371.82	1386.29	-413	-189.57	10967.17	-22043.45	11237.89	161.61	446.91	3881.77	4052.81
mol_49	0.47	3.35	-3.26	-1345.82	-5386.15	4040.33	19	9.35	-9.35	0.04	1.29	0.5	1.79	-1899.18	776.85	-203.69	-95.68	3912.17	-7876.62	4040.33	75.88	153.32	1313.8	1461.61
mol_50	0.6	2.81	-2.64	-1686.31	-6861.41	5175.1	-23.01	9.02	-9.02	0.19	1.8	0.36	1.97	-2439.37	990.7	-224.32	-101.35	5018.55	-10105.62	5175.1	88.03	176.23	1216.46	1387.05
mol_51	-0.65	0.7	-0.13	-1491.54	-5761.29	4269.75	-66.46	9.13	-9.13	0.37	1.39	1.05	2.44	-2168.89	895.38	-212.05	-91.77	4105.76	-8289.71	4269.75	85.8	226.41	459.08	685.49
mol_52	0.08	2.65	-2.58	-1189.95	-4289.1	3099.15	26.75	9.6	-9.6	0.06	0.91	0.54	1.45	-1699.62	695.75	-169.81	-79.32	2989.63	-6025.72	3099.15	63.05	147.97	847.74	995.71
mol_53	0.85	2.92	-2.35	-1504.56	-5532.85	4028.29	-6.36	9.24	-9.24	0.02	0.69	1.71	1.59	-2210.12	906.77	-189.21	-84.87	3889.2	-7844.62	4028.29	72.87	150.46	1676.47	1826.94
mol_54	0.14	1.9	-2.47	-1742.9	-7912.6	6169.7	5.31	9.38	-9.38	0.08	1.29	1.12	1.75	-2457.62	1002.96	-269.11	-123.31	5990.5	-12056.01	6169.7	104.18	204.35	1858.39	1973.65
mol_55	0.16	1.47	-1.93	-1587.07	-6711.72	5124.65	12.1	9.4	-9.4	0.09	1.51	1.11	2.1	-2256.73	920.8	-235.67	-107.03	4966.04	-9999.13	5124.65	91.56	182.85	1259.12	1404.73
mol_56	0.56	2.73	-2.43	-1791.56	-6888.74	5097.18	6.76	8.47	-8.47	0.12	2.46	0.43	2.82	-2650.07	1075.42	-206.84	-90.51	4944.65	-9961.39	5097.18	80.44	393.61	1132.99	1526.6
mol_57	0.22	1.93	-1.42	-1431.44	-5555.62	4124.18	14.09	8.46	-8.46	0.38	2.25	0.43	2.6	-2058.2	844.36	-205.57	-91.21	3980.62	-8025.61	4124.18	79.19	246.1	699.88	945.98
mol_58	1.18	3.49	-3.91	-2397.77	-12925.45	10527.69	-73.73	9.31	-9.31	-0.34	3.02	0.17	3.17	-3342.9	1370.81	-397.07	-183.07	10256.25	-20629.48	10527.69	154.46	296.94	4389.12	4658.58
mol_59	0.65	2.34	-2.49	-1837.1	-7969.27	6132.17	17.25	10.3	-10.3	-1.05	5.87	0.14	5.73	-2660.49	1091.61	-260	-113.99	5917.31	-11943.71	6132.17	105.77	213.61	1040.06	1248.15
mol_60	0.67	2.73	-3.01	-1765.96	-8925.59	7159.63	-26.46	9.75	-9.75	-0.41	2.91	0.35	3.23	-2425.04	996.15	-310.96	-145.05	6957.24	-13997.94	7159.63	118.93	282.32	1505.87	1611.39
mol_61	0.56	2.84	-2.81	-1992.82	-9558.36	7565.54	12.94	9.94	-9.94	-0.95	5.34	0.14	5.24	-2860.46	1173	-293.58	-130.23	7333.41	-14780.51	7565.54	118.44	436.1	890.08	1310.71
mol_62	0.87	2.35	-0.94	-1531.03	-5652.98	4121.95	-29.04	9.34	-9.34	0.02	1.6	0.66	2.25	-2242.71	913.53	-192.41	-85.33	3979.53	-8025.6	4121.95	75.88	245	700.27	945.27
mol_63	0.42	2.32	-2.46	-1837.08	-8001.71	6164.62	17.59	10.2	-10.2	-1.02	5.56	0.13	5.43	-2660.14	1091.19	-259.96	-114.01	5950.22	-12009	6164.62	105.85	311.7	866.47	1172.64
mol_64	0.26	2.32	-2.42	-1837.02	-8150.52	6313.5	18.92	10.17	-10.17	-1.01	5.08	0.07	5.04	-2660.9	1091.97	-259.84	-113.9	6100.85	-12308.7	6313.5	105.65	360.97	676.85	1032.3
mol_65	0.68	3.71	-3.58	-1529.54	-5400.18	3870.64	32.02	9.63	-9.63	-0.39	0	0	0	-2266.07	921.78	-169.52	-78.45	3753.36	-7561.29	3870.64	62.71	148.17	2964.06	3112.23
mol_66	-0.2	1.6	-1.29	-1298.59	-5152.68	3854.09	-8.92	10	-10	-0.44	2.55	0.39	2.93	-1824.18	751.18	-210.43	-96.14	3708.94	-7482.06	3854.09	80.98	160.89	536.74	697.63
mol_67	-0.03	1.31	-1.48	-2095.05	-9421.95	7326.9	-90.97	9.13	-9.14	-0.48	2.83	1.11	3.91	-3057.83	1254.99	-284.2	-123.76	7101.84	-14312.99	7326.9	115.75	456.92	1079.39	1530.66
mol_68	1.04	3.14	-1.82	-1891.1	-6991.88	5100.78	-35.14	9.27	-9.27	-0.25	0.68	0.73	0.4	-2833.94	1144.07	-193.73	-84.63	4947.59	-9971.23	5100.78	77.14	394.5	1132.18	1526.68
mol_69	0.56	2.94	-2.97	-1921.85	-10147.13	8225.28	-34.54	9.92	-9.92	-0.34	2.34	0.45	2.78	-2629.07	1081.69	-344.37	-161.27	8003.21	-16097.31	8225.28	131.17	303.13	2202.79	2484.05
mol_70	0.21	2.55	-2.69	-1766.02	-8873.04	7107.02	-27.74	9.92	-9.92	-0.34	2.37	0.45	2.81	-2428.34	999.65	-310.93	-144.98	6903.58	-13892.02	7107.02	118.58	295.91	1500.72	1780.21
mol_71	1.56	3.89	-4.19	-2233.52	-12771.52	10538	-48.24	9.92	-9.92	-0.34	2.32	0.45	2.77	-3030.71	1245.94	-411.26	-193.85	10278.45	-20660.1	10538	156.36	341.53	4193.55	4502.31
mol_72	-0.46	1.65	-1.95	-1454.39	-6380.43	4926.04	-15.01	9.94	-9.94	-0.36	2.57	0.4	2.97	-2027.04	835.77	-244.05	-112.41	4759.75	-9592.45	4926.04	93.34	228.84	683.69	906.99
mol_73	0.14	1.89	-2.03	-1681.21	-6742.15	5060.94	25.29	10.56	-10.56	-1.07	5.33	0.09	5.24	-2460.51	1010.03	-226.1	-97.65	4866.44	-9834.36	5060.94	93.02	208.26	667.16	875.4
mol_74	1.89	4.44	-4.78	-2389.35	-14122.77	11733.42	-55.09	9.92	-9.93	-0.35	2.31	0.46	2.77	-3231.52	1328.07	-444.71	-210.14	11455.19	-23019.67	11733.42	168.94	367.02	5529.48	5858.26
mol_75	0.03	1.53	-1.79	-1902.23	-8094.45	6192.22	24.02	9.25	-9.25	-0.95	5.8	0.73	5.94	-2792.02	1150.24	-258.93	-109.32	5965.87	-12050.28	6192.22	107.81	307.81	868.12	1175.14
mol_76	0.71	2.71	-2.43	-1791.54	-6843.94	5052.4	7.34	8.69	-8.69	0.05	2.58	0.41	2.99	-2649.87	1075.51	-206.98	-90.58	4899.16	-9871.19	5052.4	80.38	591.51	976.5	1568
mol_77	1.28	3.35	-2.61	-2026.44	-8283.96	6257.52	-30.16	9.24	-9.24	-0.23	1	1.05	0.81	-3008.06	1219.94	-225.96	-100.77	6088.74	-12257.84	6257.52	88.42	673.36	1844.42	2512.31
mol_78	0.87	3.03	-3.66	-2121.3	-11571.02	9449.73	20.39	9.87	-9.87	-0.48	2.64	0.34	2.98	-2928.05	1208.6	-372.42	-170.96	9205.64	-18513.83	9449.73	141.53	512.89	1965.35	2312.11
mol_79	1.18	2.57	-3.15	-2197.16	-9343.56	7146.4	11.09	10.65	-10.65	-1.33	4.83	0.12	4.72	-3257.61	1327.23	-260.37	-113.11	6916.22	-13955.93	7146.4	106.69	278.2	2015.21	2159.24
mol_80	0.55	1.6	-1.75	-2250.73	-10888.27	8637.54	-94.36	9.21	-9.21	-0.1	3.67	0.78	4.32	-3256.99	1336.67	-318.38	-140.2	8399	-16908.39	8637.54	128.15	405.94	1533.84	1856.44
mol_81	1.56	3.09	-1.79	-1891.11	-6944.02	5052.91	-35.39	9.54	-9.54	-0.29	0.85	0.69	1.41	-2833.62	1143.98	-193.87	-84.71	4900.21	-9876	5052.91	77.11	593.09	976.56	1569.66
mol_82	0.4	2.28	-2.27	-1658.68	-6382.21	4723.53	-15.71	9.91	-9.91	-0.74	1.7	0.42	2.09	-2415.97	982.35	-211.8	-95.48	4567.69	-9209	4723.53	82.22	167	1213.56	1380.56
mol_83	0.87	4.08	-3.77	-1930.6	-6831.78	4901.18	2.18	9.92	-9.92	-0.4	0	0	0	-2906.45	1161.27	-174.26	-78.25	4770.99	-9605.08	4901.18	67.08	974.84	974.96	1949.8
mol_84	1.3	3.47	-3.22	-2151.59	-8316.96	6165.36	1.4	8.63	-8.63	-0.2	2.6	0.42	3.02	-3239.15	1304.22	-208.42	-89.97	6005.93	-12089.58	6165.36	81.72	599.05	1538.24	2137.3
mol_85	1.26	3.84	-4.75	-2460.88	-13024.6	10563.71	25.66	9.83	-9.83	-0.75	2.41	0.45	2.67	-3494.9	1434.98	-372.12	-170.08	10308.58	-20731.06	10563.71	141.23	630.74	4798.24	5260.85
mol_86	1.41	3.78	-2.56	-2251.03	-8433.69	6182.65	-38.31	9.39	-9.39	-0.5	0.46	0.7	1.07	-3421.99	1371.78	-195.21	-84.1	6023.12	-12127.29	6182.65	78.48	998.11	1157.91	2156.02
mol_87	0.62	2.33	-2.12	-2434.42	-10925.1	8490.67	-80.82	9.24	-9.24	-0.72	2.48	0.27	2.67	-3619.8	1476.89	-284.1	-123.04	8261.93	-16636.98	8490.67	115.63	1080.31	1683.96	2758.62
mol_88	0.83	2.56	-2.57	-2312.9	-10818.65	8505.75	-19.28	9.86	-9.86	-0.95	6.41	0.38	6.31	-3376.61	1383.25	-312.53	-135.73	8241.09	-16618.12	8505.75	128.72	242.11	2086.57	2317.55
mol_89	0.82	2.89	-3.22	-2197.07	-9572.28	7375.21	13.32	10.05	-10.05	-1.22	4.66	0.09	4.61	-3251.29	1321.82	-261.28	-113.29	7150.87	-14419.1	7375.21	106.98	492.25	1295.27	1781.31
mol_90	1.78	3.72	-3.05	-2230.54	-8361.22	6130.67	-26.59	9.45	-9.45	-0.51	0.82	1	1.07	-3396.82	1366.87	-193.57	-83.87	5972.68	-12026.51	6130.67	76.84	997.73	1946.08	2943.82
mol_91	0.68	2.87	-3.22	-2196.99	-9638.66	7441.67	15.11	10.13	-10.13	-1.2	4.28	0.06	4.26	-3251.64	1322.13	-261.14	-113.25	7217.77	-14552.53	7441.67	106.91	462.65	1217.27	1669.02
mol_92	1.76	4.18	-3.96	-2511.6	-9915.58	7403.99	-3.36	8.86	-8.86	-0.51	1.52	0.45	1.97	-3827.61	1532.46	-209.93	-89.44	7236.9	-14557.97	7403.99	82.92	909.31	1808.17	2717.48
mol_93	0.45	1.12	-2.78	-2001.62	-8452.68	6451.06	59.16	10.84	-10.84	-1.51	4.44	0.68	4.4	-2931.52	1198.1	-264.17	-113.55	6214	-12555.54	6451.06	109.52	369.46	1134.45	1503.83
mol_94	2.1	3.79	-2.62	-2251.11	-8422.19	6171.08	-40.03	9.39	-9.39	-0.56	0.75	0.7	1.3	-3422.18	1372.08	-195.35	-84.11	6010.95	-12103.57	6171.08	78.46	599.07	1538.64	2137.71
mol_95	2	4.61	-4.66	-2290.57	-8304.87	6014.3	-1.9	9.65	-9.66	-0.73	0	0	0	-3492.88	1387.59	-175.98	-77.79	5880.24	-11826.05	6014.3	68.49	724.95	1784.06	2509.01
mol_96	0.73	2.49	-2.82	-2041.25	-8082.84	6041.59	19.79	10.37	-10.37	-1.29	4.74	0.08	4.67	-3050.76	1239.76	-227.54	-97.05	5835.82	-11783.07	6041.59	94.34	361.48	1177.68	1539.15
mol_97	1.96	4.13	-3.96	-2511.54	-9916.33	7404.79	-2	8.76	-8.76	-0.42	3.17	0.41	3.56	-3825.68	1530.71	-210.05	-89.52	7242	-14563.79	7404.79	83	967.33	1602.43	2569.76
mol_98	1.91	4.2	-3.78	-2189.52	-8208.19	6018.66	-2.21	9.5	-9.5	-0.62	0.44	0.73	1.09	-3346.65	1357.32	-190.19	-83.36	5864.06	-11809.38	6018.66	73.35	2337.53	2404.67	4742.2
mol_99	1.16	3.05	-3.62	-2176.59	-9383.46	7206.87	24.73	10.3	-10.3	-1.35	4.93	0.68	4.25	-3225.97	1316.68	-259.67	-113.16	6982.55	-14083.88	7206.87	105.54	364.79	2295.97	2655.23
mol_100	0.33	1.47	-1.87	-2449.83	-10790.01	8340.18	-44.48	10.28	-10.28	-1.53	4.64	1.08	5.28	-3669.4	1504.2	-287.27	-119.41	8063.79	-16281.93	8340.18	122.05	621.14	1070.26	1667.98
mol_101	2.57	5.08	-5.16	-2684.93	-11300.12	8615.19	-3.3	9.5	-9.5	-0.88	0.79	1	1.62	-4108.03	1660.11	-223.98	-99.02	8442.1	-16971.29	8615.19	86	2028.03	3788.53	5811.03
mol_102	2.18	4.37	-3.37	-2610.99	-10021.09	7410.1	-41.86	9.45	-9.45	-0.75	0.37	0.72	0.47	-4008.13	1597.9	-196.93	-83.65	7246.1	-14576.38	7410.1	79.83	1112.7	1557.79	2670.49
mol_103	0.26	1.95	-2.79	-3427.92	-12859.42	9431.5	-193.69	9.1	-9.1	-0.94	3.36	0.23	3.6	-5383.57	2196.22	-250.37	-94.77	9190.97	-18517.91	9431.5	104.56	820.87	848.48	1669.35
mol_104	1.65	3.1	-3.3	-2298.3	-9274.3	6976	-40.99	9.66	-9.66	-0.92	2.34	0.8	3.09	-3474.72	1416.12	-230.77	-100.06	6779.8	-13664.67	6976	91.13	1314.55	2423.78	3738.33
mol_105	1.13	3.08	-3.61	-2401.27	-9516.99	7115.72	14.8	10.42	-10.42	-1.49	4.02	0.05	3.97	-3639.92	1468.53	-229.06	-96.5	6898.56	-13918.59	7115.72	95.69	1034.21	1226.12	2260.32
mol_106	1.27	2.55	-2.26	-2361.61	-9753.1	7391.49	-18.97	9.84	-9.84	-1.1	5.58	0.61	6.14	-3564.56	1448.76	-248.87	-103.15	7156.74	-14442.01	7391.49	106.21	598.84	1051.31	1570.95
mol_107	2.72	4.41	-3.4	-2611.05	-10023.89	7412.84	-43.29	9.51	-9.51	-0.75	1.11	0.72	1.22	-4008.24	1598.12	-197.04	-83.66	7248.46	-14581.53	7412.84	79.77	971.9	1601.32	2573.22
mol_108	0.09	1.64	-2.06	-1393.31	-6236.53	4843.22	41.02	8.48	-8.48	-0.58	2.98	1.68	4.62	-1950.52	807.93	-234.2	-106.31	4667.57	-9421	4843.22	89.79	273.15	891.66	1087.45
mol_109	0.77	2.53	-2	-3113.28	-12590.72	9477.43	-176.97	8.76	-8.76	-0.4	5.47	0.24	5.62	-4824.67	1983.8	-272.25	-109.78	9228.2	-18596.01	9477.43	109.62	575.51	1189.66	1616.48
mol_110	0.68	2.48	-2.83	-2041.07	-8215.76	6174.69	23.82	10.33	-10.33	-1.07	5.5	0.11	5.39	-3047.55	1236.84	-227.79	-97.24	5973.58	-12053.59	6174.69	94.68	545.32	709.88	1190.64
mol_111	0.76	1.7	-3.06	-2511.89	-10856.8	8344.92	33.13	11.43	-11.43	-1.91	4.91	0.07	4.84	-3785.14	1547.87	-282.35	-115.26	8047.79	-16269.71	8344.92	123	428.68	1405.07	1833.71
mol_112	0.87	1.9	-3.27	-2667.73	-12476.28	9808.56	26.2	11.03	-11.03	-1.84	5.55	0.13	5.43	-3986.2	1630.54	-316.12	-131.47	9491.23	-19164.26	9808.56	135.53	555.12	1557.44	2106.16
mol_113	1.66	2.92	-3.5	-2622.43	-11219.42	8596.98	10.1	9.26	-9.26	-1.24	4.34	0.48	4.52	-3973.49	1612.88	-263.25	-108.15	8349.12	-16836.52	8596.98	109.58	681.14	1793.51	2473.6
mol_114	1.63	2.65	-2.88	-3527.33	-12975.56	9448.23	-232.65	9.94	-9.94	-1.3	1.41	0.67	1.7	-5562.71	2260.59	-237.9	-89.11	9204.97	-18551.41	9448.23	101.8	823.83	843.98	1667.81
mol_115	0.8	2.56	-2.92	-2512.53	-9779.12	7266.6	-22.26	10.45	-10.45	-1.55	3.19	0.13	3.3	-3832.87	1555.52	-237.05	-97.67	7037.37	-14204.43	7266.6	99.54	462.2	1392.87	1855.05
mol_116	1.16	3.11	-3.62	-2401.25	-9544.59	7143.34	15.1	10.39	-10.39	-1.52	3.83	0.05	3.79	-3638.61	1467.42	-229.21	-96.55	6928.72	-13976.35	7143.34	95.7	512.7	1690.51	2203.19
mol_117	1.13	3.04	-3.63	-2401.1	-9637.92	7236.82	18.53	10.22	-10.22	-1.29	4.82	0.08	4.74	-3637.04	1465.89	-229.31	-96.67	7024.1	-14164.9	7236.82	96.02	609.15	1519.64	2064.03
mol_118	0.99	3.07	-3.62	-2401.12	-9618.17	7217.06	18.22	10.47	-10.47	-1.35	4.37	0.07	4.3	-3637.17	1466.08	-229.34	-96.67	7003.96	-14125.04	7217.06	95.98	546.91	1619.84	2105.52
mol_119	1.41	3.08	-3.03	-1365.2	-5712.42	4347.22	59.51	8.69	-8.69	-0.55	0.92	1.43	2.07	-1910.33	783.42	-222.09	-100.93	4191.06	-8453.55	4347.22	84.74	163.26	1287.34	1450.6
mol_120	1.65	2.31	-3.53	-3572.15	-15914.94	12342.79	-167.36	10.5	-10.5	-1.59	6.73	0.66	7.11	-5546.6	2270.8	-306.42	-121.09	12018.01	-24229.63	12342.79	131.17	915.68	1319.15	2083.59
mol_121	1.81	3.41	-3.66	-2668.73	-10990.53	8321.8	20.52	10.24	-10.24	-1.42	5.45	1.42	4.37	-4090.34	1666	-243.52	-101.2	8080.8	-16302.26	8321.8	100.33	1878.76	4045.23	5923.99
mol_122	1.75	3.07	-3.09	-2721.7	-11376.44	8654.74	-25.52	9.96	-9.96	-1.43	4.42	0.71	5	-4154.15	1678.06	-250.35	-102.44	8410.09	-16957.66	8654.74	107.18	1154.01	1302.17	2455.83
mol_123	1.51	3.65	-4.39	-2761.04	-11266.11	8505.07	15.47	10.43	-10.43	-1.47	4.05	0.08	3.98	-4222.69	1691.54	-231.03	-96.25	8286.42	-16694.1	8505.07	97.39	799.91	1822.69	2551.41
mol_124	0.82	2.33	-2.83	-3654.89	-14010.99	10356.1	-217.14	10.29	-10.29	-1.78	1.42	0.63	1.65	-5734.07	2328.13	-257.61	-99.36	10097.79	-20345.88	10356.1	108.02	843.95	1139.04	1982.99
mol_125	2.12	2.43	-4.03	-2845.11	-12384.34	9539.23	58.39	11.1	-11.1	-2.07	5.38	1.43	4.46	-4337.71	1765.7	-280.66	-114.41	9237.82	-18655.08	9539.23	121.97	822.34	2969.36	3673.61
mol_126	0.72	1.71	-2.79	-2733.18	-12573.38	9840.2	25.43	9.92	-9.92	-1.47	6.9	0.46	7.25	-4119.88	1693.53	-316.61	-126.89	9509.99	-19213.53	9840.2	136.66	565.1	1542.98	2106.54
mol_127	1.89	1.98	-3.37	-3094.97	-12039.68	8944.71	-99.22	10.69	-10.69	-1.85	4.17	0.39	4.09	-4804.78	1954.9	-254.77	-99.69	8680.85	-17516.18	8944.71	109.37	480.75	1232.87	1713.55
mol_128	2.21	2.8	-4.18	-3231.61	-14471.69	11240.08	30.32	11.01	-11.01	-2.24	6.32	0.06	6.27	-4955.71	1998.26	-286.11	-114.66	10927.39	-22040.86	11240.08	126.6	988.41	2188.79	3085.93
mol_129	1.73	2.09	-2.84	-2988.41	-14353.06	11364.65	-20.01	10.51	-10.51	-1.83	5.24	0.86	4.68	-4502.99	1842.97	-337.78	-137.37	11008	-22225.9	11364.65	146.75	859.13	1555.31	2408.91
mol_130	1.8	3.51	-3.6	-3455.38	-19861.37	16405.99	-28.32	10.33	-10.33	-1.83	5.48	0.85	5.16	-5102.85	2086.78	-437.58	-186.22	15992.27	-32213.78	16405.99	184.47	1622.15	1997.65	3437.8
mol_131	2.31	2.32	-4.14	-2851.15	-12444.09	9592.94	45.93	11.12	-11.12	-2.09	4.71	0.59	4.36	-4345.08	1767.79	-282.46	-114.75	9288.57	-18758.15	9592.94	123.36	770.72	2425.15	3077.76
mol_132	1.06	1.89	-2.69	-2832.39	-12693.78	9861.39	-8.84	10.81	-10.81	-1.81	5.57	0.67	6.21	-4299.13	1757.55	-303.95	-121.28	9536.14	-19263.12	9861.39	134.41	548.81	1557.53	2106.33
mol_133	2.42	2.77	-4.1	-3231.52	-14583.08	11351.56	32.3	11.06	-11.06	-2.09	6.87	0.05	6.82	-4954.88	1997.44	-286.12	-114.72	11039.48	-22264.29	11351.56	126.75	1282.06	1752.54	2901.18
mol_134	1.87	1.95	-3.69	-3566.15	-14088.47	10522.32	-138.98	10.63	-10.63	-2.07	4.1	0.19	4.13	-5582.99	2267.39	-264.68	-100.54	10235.43	-20643.07	10522.32	114.67	680.11	1281.84	1961.32
mol_135	0.83	1.87	-2.83	-2832.41	-12878.57	10046.15	-9.41	10.66	-10.66	-1.95	4.53	0.76	4.38	-4300.66	1759.39	-304.03	-121.12	9716.72	-19628.87	10046.15	134.01	513.13	1446.27	1958.69
mol_136	2.16	2.29	-3.74	-2871.72	-12541.51	9669.79	32.32	11.14	-11.14	-2.06	4.63	0.05	4.59	-4370.5	1773.23	-284.23	-114.95	9363.94	-18909	9669.79	124.72	668.07	1829.12	2433.33
mol_137	1.71	1.66	-3.89	-2983.12	-12818.24	9835.11	-7.92	11.27	-11.27	-2.15	4.33	0.18	4.35	-4564.78	1861.6	-292.29	-116.03	9514.13	-19220.86	9835.11	128.38	557.61	1572.9	2130.36
mol_138	2.43	2.3	-3.83	-4037.25	-16205.21	12167.96	-176.94	10.7	-10.7	-2.33	2.84	0.2	3.05	-6360.25	2577.93	-274.25	-101.4	11856.25	-23903.49	12167.96	120.72	906.14	1360.51	2265.25
mol_139	2.82	3.74	-5.25	-3951.25	-18308.97	14357.72	29.33	10.74	-10.74	-2.21	0.01	0	0.01	-6122.55	2445.45	-289.88	-114.07	14027.21	-28255.14	14357.72	129.79	1930.93	2465.04	4159.26
mol_140	2.08	1.56	-4.53	-3454.33	-14885.85	11431.52	-48.37	11.44	-11.44	-2.38	3.47	0.21	3.68	-5343.28	2174.51	-302.37	-116.87	11085.39	-22383.22	11431.52	133.69	702.36	1734.67	2436.99
mol_141	2.6	3.22	-4.73	-3591.39	-16301.17	12709.78	30.72	10.85	-10.85	-2.13	3.7	0.06	3.65	-5538.98	2221.81	-287.97	-114.35	12387.48	-24969.15	12709.78	128.11	1600.19	2113.96	3528.79
mol_142	2.19	3.21	-4.72	-3591.38	-16360.53	12769.15	30.92	11.16	-11.16	-2.04	4.22	0.05	4.18	-5538.53	2221.49	-288.19	-114.45	12446.29	-25087.14	12769.15	128.3	1387.28	2321.48	3472.27
mol_143	2.66	2.04	-3.64	-3191.83	-14814.44	11622.61	73.05	11.24	-11.24	-2.25	2.43	0.75	1.68	-4835.9	1956.13	-322.58	-131.14	11273.89	-22754.84	11622.61	141.66	1498.09	1511.28	2875.66
mol_144	-0.49	1.54	-1.1	-1482.57	-6725.01	5242.44	-35.15	9.27	-9.28	0.39	1.13	0.6	1.4	-2051.83	845.12	-256.99	-118.41	5079.28	-10222.18	5242.44	99.54	186.56	888.28	1008.03
mol_145	0.16	2.91	-2.37	-1950.05	-10738	8787.96	-54.99	9.35	-9.35	0.5	1.09	0.68	1.6	-2658.16	1095.23	-356.94	-167.12	8563.25	-17214.26	8787.96	136.95	317.11	2240.79	2372.2
mol_146	-0.04	1.67	-1.91	-1538.65	-7831.41	6292.76	4.95	9.16	-9.17	0.42	0.55	1.12	1.49	-2064.11	851.71	-301.7	-140.4	6107.03	-12283.95	6292.76	115.84	204.86	1371.89	1479.97
mol_147	-0.01	1.39	-1.48	-1382.92	-6637.69	5254.77	9.44	9.28	-9.28	0.31	0.65	1.18	1.76	-1864.07	770.26	-268.27	-124.1	5083.65	-10235.16	5254.77	103.26	187.77	883.75	1023.05
mol_148	-0.08	1.93	-1.76	-1609.93	-7367.01	5757.07	-15.16	8.89	-8.89	-0.01	1.01	0.63	1.54	-2230.58	921.35	-279.68	-128.78	5574.57	-11223.89	5757.07	107.75	190.61	1477.55	1656.22
mol_149	0.48	3.31	-2.8	-1949.65	-10977.23	9027.57	-45.93	9.3	-9.3	0.43	1.16	0.62	1.41	-2653.46	1090.52	-356.77	-167.2	8810.87	-17701.19	9027.57	137.25	362.17	1798.38	1914.15
mol_150	-0.26	1.94	-1.71	-1638.48	-8016.54	6378.06	-43.63	9.05	-9.05	0.52	0.95	0.62	1.47	-2254.64	929.19	-290.44	-134.61	6196.33	-12462.37	6378.06	112.01	245.66	1172.08	1365.15
mol_151	-0.43	1.52	-1.07	-1482.54	-6870.01	5387.47	-34.38	9.28	-9.28	0.45	1.12	0.57	1.57	-2052.17	845.47	-256.95	-118.37	5224.83	-10512.82	5387.47	99.48	306.9	593.39	843.25
mol_152	-0.43	2.03	-1.27	-1638.27	-8196.87	6558.61	-38.74	9.42	-9.42	0.49	1.11	0.63	1.57	-2255.79	930.28	-289.87	-134.54	6373.38	-12820.35	6558.61	111.65	371.45	877.08	1082.85
mol_153	-0.4	2.06	-1.5	-1638.29	-8149.98	6511.69	-39.23	9.39	-9.39	0.52	0.97	0.67	1.42	-2255.32	929.62	-289.84	-134.53	6328.41	-12728.32	6511.69	111.79	359.81	977.61	1066.52
mol_154	-0.57	2.05	-1.49	-1638.11	-8297.2	6659.1	-35.08	9.4	-9.4	0.52	0.94	0.67	1.52	-2256.73	931.31	-289.66	-134.5	6473.98	-13021.61	6659.1	111.47	320.2	868.79	1010.89
mol_155	0.5	2.76	-2.55	-2149.42	-12196.69	10047.27	1.72	9.37	-9.37	0.23	0.94	0.65	1.52	-2957.56	1222.59	-384.9	-176.77	9802.82	-19702.86	10047.27	147.23	622.16	1919.59	2106.4
mol_156	-0.11	1.71	-2.14	-1518.1	-6332.43	4814.33	24.43	9.25	-9.25	-0.17	1.02	0.51	0.65	-2153.33	885.71	-239.18	-107.15	4646.38	-9364.86	4814.33	95.84	162.22	940.72	1102.94
mol_157	0.36	2.98	-2.41	-1694.01	-9462.25	7768.24	9.03	8.14	-8.14	0.75	0.86	0.45	1.3	-2265.54	937.54	-338.01	-157.22	7566.42	-15205.44	7768.24	129.21	330.86	1321.8	1466.87
mol_158	-0.29	1.84	-1.41	-1383.08	-6725.16	5342.08	5.66	8.28	-8.28	0.61	0.68	0.81	1.42	-1861.41	769.33	-270.28	-124.51	5175.75	-10414.04	5342.08	103.78	284.81	637.62	910.6
mol_159	0.61	3.25	-2.53	-1694.52	-9412.1	7717.58	-2.65	8.38	-8.38	0.63	0.67	0.8	1.46	-2264.27	934.61	-336.54	-156.98	7515	-15103.92	7717.58	128.66	386.05	1353.42	1425.19
mol_160	-0.43	1.8	-1.39	-1382.97	-6797.48	5414.51	8.3	8.09	-8.09	0.7	1.13	0.47	1.55	-1863.54	773.35	-271.83	-124.59	5246.65	-10557.52	5414.51	103.64	373.32	476.16	838.45
mol_161	-0.36	1.42	-1.23	-1326.68	-5796.78	4470.1	46.68	9.83	-9.83	0.11	2.38	0.6	2.97	-1807.71	742.31	-241.36	-112.21	4311.84	-8689.65	4470.1	92.29	214.51	811.44	898.07
mol_162	0.01	2.13	-1.68	-1482.37	-7113.34	5630.97	43.19	9.78	-9.78	0.16	2.41	0.6	2.99	-2008.4	824.27	-274.59	-128.47	5452.83	-10978.98	5630.97	104.82	315.7	944.78	1030.41
mol_163	0.07	2.23	-1.31	-1382.51	-6616.89	5234.37	18.81	8.07	-8.07	0.79	1.64	0.4	1.87	-1862.28	771.14	-269.94	-124.3	5065.27	-10196.78	5234.37	102.86	175.62	950.82	1115.41
mol_164	0.06	1.68	-0.9	-1226.7	-5483.68	4256.98	25.1	8.12	-8.12	0.77	1.4	0.4	1.65	-1660.77	688.29	-236.76	-108.07	4108.14	-8274.51	4256.98	90.61	169.72	552.41	716.58
mol_165	0.37	2.77	-2.02	-2014.88	-11237.59	9222.71	-41.4	8.29	-8.29	0.52	0.78	1.03	1.34	-2783.09	1147.75	-356.72	-162.66	8990.76	-18073.64	9222.71	139.83	457.44	1440.3	1714.78
mol_166	-0.69	0.93	-0.59	-1547.14	-6981.52	5434.38	-15.4	7.95	-7.95	0.71	0.63	0.17	0.8	-2180.18	902.17	-256.88	-113.74	5258.87	-10591.76	5434.38	101.49	334.28	539.01	867.65
mol_167	0.47	2.49	-1.64	-1738.21	-8977.59	7239.38	57.25	9.15	-9.15	-0.35	1.03	1.04	2.05	-2361.53	974.27	-325.48	-149.43	7029.96	-14145.37	7239.38	123.96	292.8	1511.06	1738.19
mol_168	-1.07	-0.13	-0.43	-1547.84	-6971.18	5423.35	-31.37	8.41	-8.41	0.54	0.73	0.83	1.15	-2185.23	905.49	-255.65	-113.53	5246.91	-10569.18	5423.35	101.08	294.41	593.53	846.16
mol_169	0.38	2.94	-2.14	-1893.94	-10399.62	8505.67	52.9	9.37	-9.37	0.1	0.56	1.14	1.67	-2562.99	1056.96	-358.48	-165.65	8284.87	-16654.33	8505.67	136.22	436.45	1840.9	1999.45
mol_170	0.63	2.87	-2.42	-1893.98	-10385.1	8491.12	51.96	9.57	-9.57	0.15	1.2	0.99	2.2	-2563.03	1057.01	-358.75	-165.69	8263.07	-16617.71	8491.12	136.48	437.77	1881.14	2025.18
mol_171	0.12	2.41	-1.35	-1482.64	-6828.5	5345.86	-36.74	8.82	-8.82	0.4	1.06	0.74	1.23	-2049.28	843.74	-258.75	-118.7	5178.05	-10423.56	5345.86	100.35	280.52	639.2	908.74
mol_172	0.74	3.43	-2.33	-1793.88	-9664.46	7870.58	-40.54	9.03	-9.03	0.42	0.79	0.75	1.03	-2451.92	1008.66	-324.65	-151.14	7666.32	-15411.74	7870.58	125.16	428.14	1091.96	1338.3
mol_173	1.16	4.06	-3.2	-2105.48	-12932.63	10827.15	-52.57	8.68	-8.68	0.46	0.6	0.68	1.22	-2850.08	1169.76	-392.23	-183.82	10592.95	-21269.22	10827.15	150.88	791.28	1226.65	1824.51
mol_174	0.47	2.84	-1.88	-1638.3	-8098.62	6460.32	-39.51	8.92	-8.92	0.45	1	0.71	1.36	-2251	926.49	-291.55	-134.92	6273.32	-12620.95	6460.32	112.69	254.76	1127.87	1205.96
mol_175	0.61	2.83	-1.78	-1638.3	-8142.04	6503.74	-39.49	9.05	-9.05	0.4	0.71	0.76	1.02	-2251.34	926.87	-291.54	-134.91	6316.95	-12708.07	6503.74	112.62	375.39	911.16	1109.78
mol_176	0.12	2.34	-1.31	-1482.6	-6900.97	5418.37	-35.8	8.93	-8.93	0.39	0.52	0.77	0.77	-2049.31	843.77	-258.7	-118.69	5252.23	-10570.27	5418.37	100.32	372.95	472.11	834.07
mol_177	0.61	2.78	-1.64	-1638.25	-8250.47	6612.22	-38.44	8.99	-8.99	0.42	0.37	0.75	0.96	-2251.01	926.5	-291.5	-134.9	6428.27	-12927.84	6612.22	112.66	409.23	767.66	1000.2
mol_178	-0.52	1.29	-1.97	-3233.03	-23779.88	20546.85	-7.59	8.69	-8.69	0.42	0.68	1.13	1.41	-4432.93	1814.4	-578.59	-265.24	20192.44	-40509.97	20546.85	229.33	2559.1	2918.18	4770.17
mol_179	-0.37	1.26	-0.94	-1542.75	-5839.34	4296.59	-24.02	8.35	-8.35	0.39	1.63	0.53	1.73	-2252.88	932.41	-213.1	-92.31	4142.66	-8356.12	4296.59	83.13	263.61	379.21	642.82
mol_180	-0.76	1.22	-1.23	-1547.73	-7080.22	5532.49	44.64	8.71	-8.71	0.24	2.57	0.49	2.86	-2139.22	882.38	-274.06	-123.78	5344.12	-10769.66	5532.49	106.95	229.08	1180.34	1258.39
mol_181	0.16	2.01	-2.78	-1454.02	-6465.1	5011.08	67.13	9.43	-9.43	-0.67	3.05	0.62	3.66	-1982.66	815	-264.52	-122.74	4835.04	-9745.22	5011.08	100.9	165.97	1367.48	1527.01
mol_182	-0.39	1.25	-1.05	-1798.13	-7052.37	5254.24	-73.02	9.48	-9.48	0.12	1.82	0.59	2.05	-2640.07	1084.9	-232.21	-102.46	5086.1	-10248.64	5254.24	91.7	252.54	785.76	1001.21
mol_183	-0.47	1.24	-1.08	-1391.84	-5887.78	4495.93	52.81	8.66	-8.66	-0.18	3.52	0.92	4.43	-1938.49	802.21	-242.22	-107.75	4323.39	-8724.91	4495.93	94.41	248.86	695.61	944.47
mol_184	-0.1	1.21	-0.77	-1542.76	-5777.47	4234.71	-24.28	8.49	-8.49	0.4	2.59	0.4	2.82	-2252.46	932.62	-213.42	-92.34	4079.55	-8231.41	4234.71	82.85	227.64	475.83	703.47
mol_185	1.08	3.42	-2.15	-1842.65	-8233.38	6390.73	-41.51	9.05	-9.05	0.1	0.55	0.77	1.09	-2643.28	1076.81	-259.49	-117.91	6212.56	-12502.06	6390.73	101.22	479.45	982.77	1396.13
mol_186	0.69	3.19	-2.38	-1842.72	-8258.89	6416.17	-43.25	8.96	-8.96	0.05	1.96	0.8	1.45	-2641.65	1075.4	-260.05	-117.97	6236.83	-12551.45	6416.17	101.55	424.02	1030.82	1443.86
mol_187	-0.09	1.27	-1.14	-2122.67	-9888.69	7766.02	-98.12	8.95	-8.95	0.42	0.99	1.03	2	-3079.7	1262.66	-297.03	-129.64	7543.42	-15188.4	7766.02	121.04	501.59	1098.26	1588.57
mol_188	-0.38	1.93	-1.24	-1647.29	-7183.21	5535.92	2.38	9.31	-9.31	0.06	2.2	0.94	3.01	-2326.07	955.5	-262.3	-117.99	5346.03	-10778.37	5535.92	103.58	229.76	1178.6	1255.43
mol_189	1.16	3.05	-2.42	-1822.23	-8203.18	6380.94	-31.51	9	-9	0.09	0.96	0.94	1.88	-2616.49	1070.49	-258.48	-117.81	6203.84	-12484.72	6380.94	100.06	474.89	1632.47	2096.36
mol_190	0.54	2.77	-1.52	-1686.89	-6910.82	5223.93	-36.34	9.15	-9.15	0.02	1.68	0.78	1.16	-2442.46	994.73	-226.21	-101.62	5062.39	-10197.65	5223.93	88.67	294.12	883.3	1171.91
mol_191	0.68	2.5	-1.58	-1510.55	-5574	4063.45	-17.6	9.19	-9.19	0.02	0.63	0.97	1.59	-2217.82	908.86	-190.78	-85.1	3922.32	-7911.48	4063.45	74.29	150.71	1322.37	1473.08
mol_192	0.32	2.27	-1.9	-1842.73	-8098.79	6256.06	-43.39	9.28	-9.28	0.18	2.09	0.58	2.46	-2648.39	1080.66	-257.83	-117.51	6080.56	-12236.28	6256.06	100.34	251.75	1624.5	1829.12
mol_193	0.25	1.87	-1.27	-1686.81	-6805.86	5119.05	-34.68	9.5	-9.5	0.04	1.94	0.52	2.45	-2445.15	996.18	-224.41	-101.34	4962.93	-9994.08	5119.05	87.9	183.44	1266.81	1386.04
mol_194	0.86	3.23	-3.21	-2148.65	-11038.11	8889.46	6.19	9.94	-9.94	-0.48	4.97	0.1	4.87	-3059.18	1253.48	-327.77	-146.77	8636.31	-17394.18	8889.46	131.58	540.59	1129.23	1535.82
mol_195	0.15	1.86	-1.27	-1686.86	-6829.2	5142.34	-35.68	9.44	-9.44	0.19	1.15	0.63	1.58	-2446.34	997.45	-224.5	-101.29	4985.57	-10040.08	5142.34	87.82	263.62	1085	1343
mol_196	0.33	2.52	-1.36	-1510.51	-5643.79	4133.28	-16.53	9.3	-9.3	-0.05	0.89	0.23	0.94	-2217.7	908.8	-190.75	-85.06	3991.7	-8050.79	4133.28	74.2	295.89	860.2	1156.09
mol_197	-0.03	1.68	-1.43	-1967.31	-8846	6878.69	-28.56	9.18	-9.19	-0.43	2.03	0.94	2.91	-2838.84	1162.48	-281.87	-123.65	6658.43	-13422.55	6878.69	114.58	479.29	1007.5	1481.14
mol_198	-0.22	1.14	-1.61	-2157.63	-9492.37	7334.74	-25.41	10.21	-10.21	-1	5	0.62	4.99	-3182.36	1307.12	-279.17	-119.42	7091.24	-14309.79	7334.74	116.19	327.34	1295.93	1617.55
mol_199	0.1	1.47	-1.45	-1646.74	-7211.06	5564.32	15.05	9.39	-9.39	-0.33	3.25	0.71	3.95	-2319.96	948.96	-261.08	-117.86	5377.08	-10838.2	5564.32	103.21	176.43	1182.01	1352.79
mol_200	0.71	2.23	-2.05	-2086.56	-10753.19	8666.63	-70.75	9.04	-9.04	0.07	3.44	0.87	4.05	-2942.11	1209.02	-333	-151.04	8436.01	-16972.07	8666.63	130.56	517.1	1294.03	1643.22
mol_201	0.15	1.59	-1.78	-1774.45	-7903.08	6128.64	-46.75	9.38	-9.38	-0.37	3.62	0.76	4.36	-2539.97	1042.51	-263.26	-117.89	5937.37	-11961.84	6128.64	104.17	504.29	623.66	1122.3
mol_202	0.31	1.73	-1.89	-2151.53	-10602.89	8451.36	-60.16	8.55	-8.55	-0.05	3.88	0.36	4.17	-3075.23	1268.99	-330.66	-145.81	8211.61	-16531.78	8451.36	131.19	260.81	1991.87	2241.53
mol_203	1.26	3.43	-4.1	-2441.2	-13096.43	10655.23	-7.75	9.27	-9.27	-0.5	2.26	0.25	2.5	-3440.5	1415.41	-392.33	-176.56	10379.84	-20882.29	10655.23	152.79	479.83	3044.05	3307.71
mol_204	-0.1	1.46	-2.25	-2726.01	-14363.77	11637.75	-118.8	8.64	-8.64	-0.35	3.69	0.71	4.38	-3966.37	1619.92	-369.14	-161.71	11360.63	-22847.08	11637.75	151.3	1105.71	1387.36	2476.13
mol_205	0.68	2.64	-3.21	-2342.38	-13113.85	10771.47	17.69	8.77	-8.77	-0.32	3.24	0.73	3.72	-3260.2	1349.69	-405.4	-182.52	10498.66	-21114.08	10771.47	156.05	568.24	2563.66	2966.48
mol_206	1.23	3.43	-3.54	-2369.89	-12448.55	10078.67	-60.57	9.41	-9.41	-0.66	2.13	0.04	2.09	-3325.16	1369.47	-387.23	-177.31	9810.61	-19738.94	10078.67	150.34	320.33	4046.1	4331.91
mol_207	0.99	3.1	-3.1	-2214.05	-11107.21	8893.16	-53.81	9.41	-9.41	-0.67	2.17	0.06	2.12	-3124.41	1287.4	-353.78	-161.01	8644.41	-17399.82	8893.16	137.75	304.2	3057.26	3338.75
mol_208	1.19	3.38	-3.56	-2077.68	-11447.18	9369.49	-41.4	9.92	-9.92	-0.34	2.33	0.46	2.78	-2829.91	1163.84	-377.82	-177.56	9128.59	-18354.32	9369.49	143.76	336.48	3066.07	3375.23
mol_209	1.53	3.93	-4.12	-2525.72	-13810.64	11284.92	-67.37	9.41	-9.41	-0.67	2.13	0.03	2.1	-3525.9	1451.52	-420.67	-193.59	10997.87	-22119.86	11284.92	162.93	380.5	5181.81	5526.11
mol_210	0.66	2.29	-2.49	-1686.78	-7071.43	5384.65	39.81	9.73	-9.73	-0.25	2.01	0.62	2.57	-2399.82	973.75	-242.69	-111.53	5215.71	-10506.85	5384.65	93.51	235.59	1619.49	1686.57
mol_211	0.58	2.58	-2.87	-2058.27	-9772.23	7713.97	-48.04	9.43	-9.43	-0.68	2.26	0.1	2.18	-2922.98	1204.57	-320.43	-144.76	7483.82	-15072.46	7713.97	125.33	243.8	2368.23	2593.87
mol_212	0.77	2.53	-2.51	-2406.76	-12140.51	9733.75	-105.62	9.39	-9.39	-0.29	1.99	0.38	1.87	-3462.13	1421.83	-350.3	-156.07	9474.98	-19068.81	9733.75	139.92	331.24	2522.96	2837.49
mol_213	-0.48	0.33	-1.5	-1895.09	-9087.4	7192.31	13.28	9.46	-9.46	0.39	3.02	1.85	4.74	-2685.1	1108.89	-306.63	-135.28	6979.27	-14048.55	7192.31	123.03	253.26	1599.82	1652.3
mol_214	0.73	3.15	-1.77	-1890.98	-7062.88	5171.91	-32.39	9.37	-9.37	-0.26	1.63	0.71	1.77	-2831.97	1142.23	-193.74	-84.69	5022.56	-10117.27	5171.91	77.19	394.73	997.93	1392.66
mol_215	1.48	3.35	-2.94	-2718.88	-15018.25	12299.37	-129.74	9.51	-9.51	-0.36	1.52	0.73	1.22	-3868	1590.97	-418.51	-188.87	11997.36	-24131.19	12299.37	165.53	474.73	4197.73	4568.16
mol_216	1.07	3.32	-3.33	-2597.74	-14523.19	11925.46	-30.83	9.4	-9.4	-0.38	1.82	0.58	1.87	-3647.5	1504.27	-427.06	-193.04	11633.86	-23393.72	11925.46	165.6	405.2	4149.13	4254.02
mol_217	1.45	3.43	-4.03	-2597.79	-14612.76	12014.97	-32.08	9.71	-9.71	-0.35	2.25	0.02	2.26	-3649.27	1505.13	-425.66	-192.8	11724.58	-23574.73	12014.97	164.81	640.55	3648.96	3988.26
mol_218	1.02	3.42	-3.02	-2441.92	-13222.79	10780.88	-24.32	9.4	-9.4	-0.49	2.84	1	3.83	-3446.53	1422.03	-393.42	-176.72	10504.18	-21132.34	10780.88	152.73	564.95	2579.39	2977.74
mol_219	0.66	2.28	-1.78	-2157.62	-9583.5	7425.88	-25.19	9.81	-9.81	-1.13	5.23	0.85	4.53	-3177.87	1303.79	-280.98	-119.86	7178.96	-14487.53	7425.88	117.31	334.36	1177.03	1505.92
mol_220	0.59	1.8	-2	-2200.54	-9479.66	7279.13	-66.69	9.44	-9.44	-0.44	3.85	1.18	4.99	-3273.79	1345.07	-266.47	-112.91	7055.87	-14227.44	7279.13	107.55	513.67	1315.99	1794.07
mol_221	0.51	1.92	-1.57	-2001.75	-8195.56	6193.81	-17.43	9.95	-9.95	-1.16	5.44	0.61	6.03	-2977.81	1222.21	-247.11	-103.55	5966.47	-12055.77	6193.81	104.51	306.31	868.76	1175.05
mol_222	0.18	1.28	-1.93	-1746.82	-7292.44	5545.62	-39.5	10.34	-10.34	-0.87	2.44	0.4	2.84	-2516.01	1033.42	-250.69	-112.05	5354.44	-10801.56	5545.62	98.51	322.16	942.98	1265.13
mol_223	0.25	1.21	-1.29	-2095.47	-9475.5	7380.03	-100.72	9.29	-9.29	-0.18	2.9	1.03	3.82	-3060.46	1259.57	-286.45	-124.15	7155.38	-14419.38	7380.03	116.03	377.22	1100.48	1406.99
mol_224	1.55	3.83	-4.35	-2481.39	-13197.56	10716.17	13.68	9.78	-9.78	-0.64	1.67	0.37	1.99	-3520.06	1439.9	-373.73	-170.27	10460.54	-21033.95	10716.17	142.76	939.8	2491.94	3179.19
mol_225	1.35	3.38	-3.74	-2441.72	-13191.62	10749.9	-19.69	9.39	-9.39	-0.48	2.14	0.04	2.15	-3445.53	1420.75	-393.23	-176.68	10477.51	-21074.44	10749.9	152.97	397.49	3010.64	3286.56
mol_226	0.64	1.95	-3.17	-1774.34	-8338.47	6564.13	103.08	9.76	-9.76	-1.23	3.91	0.64	4.53	-2453.56	1002.97	-302.45	-138.58	6351.58	-12798.43	6564.13	117.28	392.25	1527.09	1840.57
mol_227	1.58	3.73	-3.9	-2823.82	-15055.56	12231.73	26.47	9.73	-9.73	-1.04	6.12	0.22	6.02	-4076.49	1674.02	-408.06	-178.07	11901.19	-23968.14	12231.73	164.79	491.43	3713.43	3975.54
mol_228	-0.02	2.33	-3.13	-2406.66	-12860.66	10454	-29.63	9.97	-9.97	-0.06	3.96	0.68	4.56	-3418.94	1401.08	-369.97	-166.81	10179.63	-20485.64	10454	147.98	1031.61	1553.41	2205.3
mol_229	-0.07	2.02	-2.26	-2156.95	-9789.39	7632.44	-9.65	9.79	-9.79	-0.93	6.01	0.32	6.31	-3172.13	1297.59	-279.32	-119.62	7397.92	-14913.82	7632.44	116.54	592.65	698.02	1284.99
mol_230	0.61	2.28	-1.78	-2157.46	-9824.45	7666.99	-21.42	9.84	-9.84	-0.59	5.31	0.71	5.74	-3175.41	1301.93	-281.32	-120.03	7423.66	-14973.27	7666.99	117.38	529.63	739.62	1146.11
mol_231	-0.72	0.25	-2.5	-2350.54	-10894.24	8543.7	-8.34	10.73	-10.73	-1.09	5.12	0.67	4.94	-3488.75	1438.77	-300.46	-125.51	8263.05	-16681.35	8543.7	125.39	727.05	825.14	1362.43
mol_232	0.17	1.36	-2.32	-2129.26	-9218.95	7089.69	-0.92	10.77	-10.77	-1.49	5.09	0.4	5.14	-3151.38	1291.18	-266.27	-113.6	6847.92	-13826.79	7089.69	110.82	596.06	690.23	1273.73
mol_233	0.57	2.29	-1.83	-2157.54	-9699.03	7541.49	-23.37	9.68	-9.68	-0.97	6.02	0.69	6.48	-3174.41	1300.76	-281.28	-120	7302.04	-14726.15	7541.49	117.39	455.31	909.84	1359.3
mol_234	0.96	2.08	-2.88	-3403.51	-19198.39	15794.88	-152.34	9.1	-9.1	0	2.78	0.95	3.73	-4998	2059.05	-456.82	-194.27	15433.49	-31041.83	15794.88	186.53	1059.38	3632.98	3837.02
mol_235	0.2	1.45	-2.28	-2129.37	-8976.85	6847.48	-3.5	10.83	-10.83	-1.67	3.77	0.46	3.56	-3150.98	1290.89	-266.47	-113.69	6604.06	-13340.66	6847.48	110.88	227.17	1446.24	1673.4
mol_236	0.59	2.29	-1.85	-2157.56	-9678.85	7521.29	-23.82	9.87	-9.87	-0.99	6.4	0.63	6.86	-3175.14	1301.66	-281.33	-119.95	7280.69	-14684.77	7521.29	117.21	356.98	1057.56	1408.94
mol_237	1.55	2.89	-2.27	-2339.29	-9425.42	7086.13	-64.8	9.58	-9.58	-0.89	1.99	1.15	3.1	-3525.06	1425.77	-234.06	-100.54	6886.65	-13878.17	7086.13	94.6	995.76	1155.83	2151.59
mol_238	1.72	3.1	-3.68	-2919	-16442.46	13523.46	65.98	8.89	-8.89	-0.86	3.91	1.64	4.51	-4194.05	1717.63	-423	-187.66	13191.64	-26547.02	13523.46	168.07	937.4	3867.16	4385.98
mol_239	0.71	2.25	-2.87	-2761.64	-13484.06	10722.43	-61.42	10.8	-10.8	-1.62	4.52	0.11	4.42	-4074.09	1671.14	-353.39	-151.82	10405.94	-20981.85	10722.43	146.52	395.87	2957.2	3341.94
mol_240	1.04	2.87	-2.83	-2018.69	-7797.94	5779.24	-20.61	10.02	-10.02	-0.97	1.29	0.44	1.72	-3007.03	1212.86	-213.11	-94.82	5612.9	-11308.75	5779.24	83.4	536.57	1334.07	1870.64
mol_241	0.62	2.65	-1.51	-2741.63	-10641.58	7899.94	-178.99	9.79	-9.79	-0.35	3.06	0.69	3.26	-4225.76	1736.47	-249.9	-103.24	7668.25	-15467.39	7899.94	100.8	299.25	1377.94	1529.3
mol_242	-0.01	1.6	-2.54	-1548.73	-7505.64	5956.91	43.88	8.59	-8.59	-0.59	3.56	1.23	4.78	-2148.6	886.98	-266.65	-122.36	5757.13	-11612.13	5956.91	101.91	253.53	1427.67	1610.25
mol_243	-0.2	1.52	-2.62	-3683.16	-14578.4	10895.25	-239.27	10	-10	-1.16	2.63	0.3	2.91	-5768.19	2346.46	-269.8	-104.99	10638.16	-21420.03	10895.25	113.37	881.26	1165.91	1974.51
mol_244	-0.02	2.54	-2.04	-3113.48	-12588.22	9474.74	-181.46	8.82	-8.82	-0.36	3.5	0.35	3.59	-4827.31	1986.3	-272.01	-109.61	9218.67	-18584.26	9474.74	109.16	565.57	1226.53	1645.16
mol_245	1.37	3.31	-3.93	-2360.04	-9474.4	7114.36	43.87	10.29	-10.29	-1.24	4.68	0.11	4.57	-3586.4	1455.52	-225.9	-96.24	6905	-13926.39	7114.36	92.97	711.88	3224.09	3818.08
mol_246	0.31	1.26	-2.1	-1618.81	-6823.07	5204.26	29.24	10.29	-10.29	-1.03	3.53	0.41	3.87	-2295.65	940.07	-248.05	-112	5019.82	-10127.26	5204.26	96.81	287.39	857.17	1144.55
mol_247	0.33	1.9	-3.01	-2623.77	-10140.02	7516.25	-58.91	10.29	-10.29	-1.57	4.94	0.06	4.88	-4025.87	1642.3	-245	-98.94	7276.55	-14689.05	7516.25	103.75	463.4	945.4	1408.55
mol_248	1.62	2.93	-3.75	-2581.48	-11093.03	8511.55	32.98	9.31	-9.31	-1.24	4.36	0.96	3.95	-3925.11	1604.78	-259.62	-107.52	8263.01	-16668.56	8511.55	105.99	1717.29	2447.51	4161.95
mol_249	0.61	1.39	-1.94	-2449.87	-10796.66	8346.79	-45.4	10.25	-10.25	-1.34	6.56	1.05	7.46	-3664.98	1500.54	-287.97	-119.62	8078.34	-16302.96	8346.79	122.17	542.79	1172.7	1715.16
mol_250	0.1	2.9	-3.44	-1813.5	-7981.52	6168.02	27.48	9.81	-11.13	3.78	2.19	1.38	2.65	-2606	1070.07	-262.27	-116.85	5969.12	-12035.59	6168.02	101.55	280.18	1943.18	2223.36
mol_251	-2.67	-1.38	1.21	-504	-1069.99	565.99	-57.03	11.13	4.09	4.23	1.14	0.62	1.62	-749.42	308.05	-61.41	-27.22	514.22	-1054.2	565.99	26	6.91	33.38	34.69
mol_252	-1.99	-0.4	1.1	-659.79	-1788.92	1129.13	-62.66	10.88	-10.88	3.57	1.12	0.64	1.55	-950.59	390.57	-94.74	-43.49	1058.88	-2149.55	1129.13	38.46	24.41	88.78	102.14
mol_253	-1.54	0.66	0.42	-971.36	-3636.59	2665.23	-74.2	10.9	-10.9	3.48	1.06	0.7	1.53	-1353.27	555.94	-161.48	-76.03	2557.05	-5158.81	2665.23	63.47	105.44	240.89	309.19
mol_254	-1.03	1.47	-0.37	-1127.29	-4520.93	3393.64	-83.17	10.85	-10.85	3.39	1.12	0.66	1.53	-1553.02	636.95	-195.08	-92.35	3266.44	-6583.86	3393.64	76.22	54.74	712.75	740.07
mol_255	-1.16	1.18	-0.17	-1127.2	-4655.37	3528.17	-81.06	10.89	-10.89	3.48	1.03	0.7	1.52	-1554.09	638.07	-194.92	-92.32	3401.71	-6853.82	3528.17	76.06	116.73	475.26	544.18
mol_256	-1.24	1.22	-0.12	-1127.24	-4706.41	3579.16	-82.11	10.81	-10.81	3.48	1.02	0.7	1.54	-1554.71	638.72	-195.02	-92.31	3450.16	-6953.24	3579.16	76.09	117.64	431.89	495.45
mol_257	-1	0.89	-0.11	-1127.05	-4799.62	3672.57	-77.61	10.82	-10.82	3.49	0.93	0.71	1.47	-1553.63	637.58	-194.79	-92.3	3547.89	-7144.38	3672.57	76.09	184.85	311.9	355.12
mol_258	-0.95	1.24	-0.32	-1127.12	-4741.6	3614.48	-79.19	10.82	-10.82	3.53	0.86	0.68	1.4	-1552.55	636.42	-194.89	-92.33	3491.51	-7029.75	3614.48	76.24	194.92	318.06	420.95
mol_259	-0.87	1.15	-0.16	-1127	-4815.66	3688.66	-76.49	10.87	-10.87	3.44	0.88	0.68	1.4	-1552.24	636.05	-194.77	-92.33	3566.16	-7178.53	3688.66	76.29	188.31	318.2	319.66
mol_260	-1.37	0.78	-0.19	-1603.29	-6934.08	5330.79	-124.18	10.61	-10.61	2.64	1.39	0.82	2.04	-2272.3	930.51	-246.41	-113.85	5157.84	-10389.87	5330.79	98.76	73.96	1563.65	1600.83
mol_261	-0.38	2.03	-1.09	-1283.12	-5573.78	4290.66	-90.01	10.85	-10.85	3.37	1.12	0.66	1.52	-1753.83	719.06	-228.52	-108.64	4144.73	-8346.58	4290.66	88.81	66.73	1121.93	1155.79
mol_262	-0.74	1.76	-0.95	-1282.81	-5928.99	4646.18	-82.8	10.76	-10.76	3.38	1.13	0.64	1.52	-1753.47	718.56	-228.12	-108.59	4501.83	-9059.2	4646.18	88.82	200.48	580.25	588.45
mol_263	-0.71	1.84	-1.09	-1438.64	-7338.52	5899.88	-89.62	10.6	-10.6	3.39	1.08	0.67	1.57	-1956.04	802.57	-261.65	-124.83	5733.86	-11532.45	5899.88	101.3	293.38	603.95	714.08
mol_264	0.58	3.21	-2.39	-1594.79	-7838.63	6243.84	-103.71	10.85	-10.85	3.34	1.12	0.66	1.51	-2155.46	883.31	-295.41	-141.22	6060.51	-12190.36	6243.84	113.99	87.59	2360.35	2404.16
mol_265	0	2.96	-2.06	-1594.7	-8026.17	6431.47	-101.58	10.89	-10.89	3.46	1.01	0.7	1.51	-2156.51	884.41	-295.25	-141.18	6250.02	-12567.67	6431.47	113.83	150.01	1912.18	1985.37
mol_266	0.03	2.84	-1.91	-1594.75	-8125.75	6531	-102.68	10.75	-10.75	3.4	0.98	0.71	1.52	-2157.18	885.12	-295.36	-141.18	6345.86	-12763.01	6531	113.85	150.31	1759.33	1828.47
mol_267	0.17	3.01	-2.21	-1594.58	-8323.82	6729.24	-98.71	10.69	-10.69	3.47	0.81	0.69	1.37	-2155.09	882.87	-295.15	-141.16	6551.18	-13166.45	6729.24	113.97	303.31	1250.74	1407.89
mol_268	0.84	3.76	-2.98	-1750.63	-9039.17	7288.55	-110.56	10.85	-10.85	3.34	1.12	0.67	1.52	-2356.28	965.43	-328.85	-157.51	7086.54	-14248.51	7288.55	126.58	97.14	3225.15	3273.06
mol_269	0.62	3.56	-2.68	-1750.53	-9236.24	7485.7	-108.43	10.89	-10.89	3.45	1.01	0.7	1.51	-2357.33	966.54	-328.69	-157.47	7285.79	-14645.08	7485.7	126.41	159.31	2708.62	2780.7
mol_270	-0.17	3.15	-2.09	-1749.69	-10548.2	8798.51	-88.93	10.5	-10.5	3.41	1.08	0.73	1.5	-2356.96	965.89	-327.65	-157.21	8600.19	-17272.48	8798.51	126.23	537.83	737.99	874.59
mol_271	1.95	4.83	-4.18	-2062.3	-11555.96	9493.66	-124.25	10.85	-10.85	3.33	1.12	0.67	1.52	-2757.9	1129.68	-395.74	-190.09	9254.35	-18596.26	9493.66	151.76	118.11	5530.96	5588.92
mol_272	2.16	5.36	-4.86	-2218.13	-12865.82	10647.69	-131.1	10.85	-10.85	3.33	1.12	0.66	1.51	-2958.72	1211.8	-429.18	-206.37	10389.76	-20873.11	10647.69	164.34	129.33	7008.58	7072.32
mol_273	-0.77	1.35	-0.77	-1255.48	-5686.72	4431.23	-82.43	10.67	-10.67	3.37	1.22	0.69	1.6	-1728.5	710.01	-219.75	-103.12	4289.97	-8635.32	4431.23	85.88	195.52	369.77	513.14
mol_274	-1.63	-0.08	0.57	-1447.89	-5981.07	4533.18	-127.46	10.81	-10.81	3.13	1.5	1.09	2.15	-2077.7	855.27	-214.24	-97.7	4377.15	-8823.86	4533.18	86.47	123.38	742.74	811.19
mol_275	-1.93	-0.1	0.49	-1447.92	-5743.94	4296.02	-128.24	10.88	-10.88	3.17	1.89	1.11	3	-2075.83	853.35	-214.36	-97.75	4140.17	-8349.53	4296.02	86.66	62.02	1133.16	1167.66
mol_276	-1.95	0.34	0.14	-1603.49	-7547	5943.51	-128.96	10.67	-10.67	3.15	2.03	0.62	2.29	-2280.74	939.82	-247.4	-113.9	5764.09	-11608.88	5943.51	98.72	258.03	654.16	709.18
mol_277	-1.27	0.41	0.18	-1603.72	-7124.21	5520.49	-134.28	10.81	-10.81	3.12	1.49	1.09	2.14	-2278.48	937.36	-247.68	-113.98	5346.12	-10767.55	5520.49	99.06	135.21	1184.22	1250.35
mol_278	-1.49	0.59	-0.15	-1603.76	-6853.31	5249.54	-135.21	10.87	-10.87	3.2	0	0	0.01	-2276.83	935.65	-247.79	-114.04	5074.78	-10225.09	5249.54	99.23	71.53	1689.73	1728.28
mol_279	-1.96	0.31	0.25	-1603.56	-7219.73	5616.16	-130.58	10.76	-10.76	3.52	1.72	0.47	2.18	-2278.5	937.44	-247.49	-113.96	5445.51	-10962.72	5616.16	98.95	195.2	995.93	1025.28
mol_280	0.76	2.71	-2.07	-2227.06	-12069.28	9842.22	-161.67	10.81	-10.81	3.11	1.47	1.09	2.12	-3081.74	1265.85	-381.45	-179.14	9593.88	-19286.69	9842.22	149.41	178.4	4659.41	4731.21
mol_281	0.22	2.7	-2.26	-2227.13	-11890.52	9663.39	-163.22	10.77	-10.77	3.43	1.04	1.2	2.23	-3080.98	1265.03	-381.58	-179.16	9415.3	-18929.13	9663.39	149.56	191.72	5036.66	5120.41
mol_282	-1.7	0.61	0.12	-942.74	-3234.25	2291.51	-43.88	10.04	-10.04	1.37	1.08	0.65	1.54	-1328.97	547.65	-150.61	-70.18	2187.77	-4419.91	2291.51	59.37	73.52	307.46	337.29
mol_283	-1.18	0.72	0.21	-1098.58	-4298.35	3199.77	-50.96	9.7	-9.7	1.29	1.18	0.65	1.64	-1528.78	628.9	-184.32	-86.51	3078.37	-6206.01	3199.77	72.13	141.65	380.16	451.97
mol_284	-1.39	1.2	-0.47	-1098.31	-4421.82	3323.51	-44.73	10.04	-10.05	1.43	1.01	0.68	1.52	-1530.98	631.17	-183.76	-86.44	3200.1	-6451.91	3323.51	71.7	178.2	304.78	305.32
mol_285	-1.22	0.8	-0.3	-1098.62	-4171.82	3073.2	-51.79	10.08	-10.08	1.3	1.07	0.63	1.55	-1530.13	630.16	-184.13	-86.47	2948.44	-5949.69	3073.2	71.95	53.66	662.43	679.4
mol_286	-1.52	1.08	-0.17	-1098.5	-4290.23	3191.73	-49.05	9.99	-9.99	1.4	1.19	0.68	1.64	-1530.85	630.93	-183.93	-86.44	3067.88	-6187.81	3191.73	71.8	112.94	434.25	497.21
mol_287	-1.42	0.45	-1.96	-1069.68	-3828.43	2758.76	-14.25	10.7	-10.7	1.87	1.19	0.5	1.66	-1504.57	621.13	-173.78	-80.85	2636.59	-5326.95	2758.76	68.39	50.96	617.77	652.19
mol_288	-1.31	0.08	-1.97	-1069.34	-4020.47	2951.12	-6.58	10.96	-10.96	1.68	1.12	0.83	1.54	-1504.99	621.72	-173.18	-80.82	2829.14	-5712.35	2951.12	67.92	174.18	301.18	307.62
mol_289	-0.78	1.69	-0.79	-1254.52	-5220.78	3966.26	-60.17	9.6	-9.6	1.3	0.97	0.65	1.41	-1729.56	711.03	-217.91	-102.8	3826.61	-7708.15	3966.26	84.72	142.91	843.55	920.91
mol_290	-1.29	1.13	-2.23	-1225.52	-4836.76	3611.24	-21.36	10.67	-10.67	1.89	0.73	0.65	1.37	-1705.73	703.59	-207.2	-97.13	3469.64	-6999.92	3611.24	80.95	58.04	1001.72	1037.77
mol_291	-1.32	0.34	-2.19	-1225.04	-5170.36	3945.32	-10.19	10.66	-10.66	1.8	1.36	0.48	1.77	-1705.11	703.27	-206.63	-97.16	3805.35	-7670.09	3945.33	80.58	287.51	340.11	452.69
mol_292	-0.43	2.02	-2.35	-1536.91	-7478.37	5941.46	-28.45	10.23	-10.23	1.7	1.24	0.64	1.55	-2102.95	864.32	-274.83	-129.91	5767	-11601.99	5941.46	106.48	462.55	818.82	1087.37
mol_293	-0.75	1.74	-0.8	-1254.58	-5169.98	3915.4	-61.7	9.62	-9.62	1.23	1.12	0.66	1.53	-1729.98	711.5	-218.05	-102.8	3772.95	-7603.6	3915.4	84.75	68.93	1066.5	1092.31
mol_294	-0.84	1.3	-0.94	-1254.45	-5203.64	3949.19	-58.7	10.06	-10.06	1.32	0.96	0.65	1.46	-1731.04	712.38	-217.57	-102.76	3805.47	-7670.13	3949.19	84.53	64.17	1055.69	1074.76
mol_295	-1.02	1.16	-1.87	-1225.41	-4815.93	3590.52	-18.86	10.16	-10.16	1.96	1.08	0.63	1.55	-1700.39	698.71	-209.12	-97.64	3454.91	-6962.4	3590.52	83.02	161.46	748.76	866.46
mol_296	-0.32	1.74	-2.19	-1381.19	-5982.27	4601.08	-24.28	10.14	-10.15	1.95	1.11	0.61	1.59	-1901.08	780.72	-242.78	-113.99	4447.42	-8952.55	4601.08	95.96	255.29	906.08	1092.2
mol_297	-0.04	2.66	-2.71	-1693.06	-8509.51	6816.45	-42.77	10.08	-10.08	1.8	0.9	0.74	1.43	-2304.68	947.1	-308.72	-146.17	6622.49	-13319.53	6816.45	119.41	310.9	1742.61	1919.38
mol_298	1.13	3.5	-3.46	-1848.61	-9695.45	7846.84	-42.99	10.15	-10.15	1.94	1.09	0.61	1.59	-2503.45	1027.05	-343.97	-163.09	7636.86	-15348.84	7846.84	134.86	652.11	1969.86	2516.54
mol_299	-1.92	-0.03	0.56	-786.91	-2319.54	1532.62	-37.35	10.04	-10.04	1.22	1.07	0.63	1.58	-1128.42	465.89	-117.19	-53.91	1445.72	-2931.63	1532.62	46.71	24.62	197.49	216.52
mol_300	-1.66	0.34	0.51	-942.74	-3286.13	2343.39	-43.88	9.79	-9.79	1.17	0.88	0.67	1.43	-1327.53	546.43	-150.96	-70.25	2240.65	-4524.47	2343.39	59.56	105.06	209.7	288.1
mol_301	-1.05	0.48	0.17	-942.65	-3288.04	2345.39	-41.94	10.11	-10.11	1.25	1.15	0.65	1.65	-1330.28	549.12	-150.46	-70.16	2238.23	-4524.5	2345.39	59.12	101.2	220.82	294.71
mol_302	-2.15	-0.64	0.77	-1263.47	-4290.56	3027.1	-91.16	9.7	-9.7	1.02	0.09	0.02	0.1	-1850.89	763.51	-170.28	-75.66	2893.81	-5851.05	3027.1	69.86	42.93	694.13	725.69
mol_303	-1.24	0.92	0.09	-1098.72	-4236.81	3138.08	-54.28	9.38	-9.38	1.09	1.34	0.63	1.72	-1527.78	628.21	-184.89	-86.57	3015.39	-6081.17	3138.08	72.31	112	454.97	550.37
mol_304	-1.11	1.2	-0.2	-1098.79	-4137.36	3038.58	-55.72	9.85	-9.85	1	1.42	0.59	1.86	-1530.01	630.29	-184.57	-86.5	2911.38	-5877.94	3038.58	72.01	61.48	678.25	682.05
mol_305	-1.4	1.2	-0.09	-1098.62	-4247.11	3148.5	-51.8	9.68	-9.68	1.18	1.22	0.69	1.64	-1530.06	630.4	-184.37	-86.49	3023.63	-6100.22	3148.5	71.91	110.47	464.59	537.77
mol_306	-1.35	1.13	-0.2	-1098.45	-4338.82	3240.37	-47.97	10.15	-10.15	1.24	1.23	0.64	1.66	-1530.73	630.84	-183.87	-86.44	3114.42	-6283.04	3240.37	71.75	228.18	249.13	434.41
mol_307	-0.81	1.71	-0.7	-1254.28	-5422.33	4168.05	-54.79	10.14	-10.14	1.24	1.25	0.64	1.67	-1731.5	712.91	-217.31	-102.72	4022.88	-8106.59	4168.05	84.33	239.16	508.19	692.44
mol_308	0.77	3.58	-2.7	-1722.03	-8558.2	6836.16	-81	9.63	-9.63	1.16	1.14	0.68	1.56	-2332.14	957.63	-318.28	-151.69	6637.64	-13351.37	6836.16	122.43	115.26	3097.63	3120.37
mol_309	1.61	4.67	-4.05	-2033.67	-11260.73	9227.05	-94.04	9.59	-9.6	1.17	1.12	0.67	1.55	-2733.76	1121.87	-385.14	-184.26	8991.95	-18071.39	9227.05	147.62	480.49	4022.15	4388.34
mol_310	2.09	5.14	-4.58	-2189.54	-12343.27	10153.73	-101.54	9.63	-9.63	1.16	1.14	0.67	1.55	-2934.58	1203.99	-418.6	-200.55	9899.24	-19892.78	10153.73	160.19	150.49	6782.22	6813.63
mol_311	-1.6	0.18	0.54	-1108.16	-3496.26	2388.1	-96.41	11.41	-11.41	1.1	1.84	0.11	1.78	-1644.85	675.6	-135.69	-59.47	2273	-4604.85	2388.1	56.25	82.24	203.96	275.08
mol_312	-1.24	1.28	-0.56	-1419.78	-5569.52	4149.74	-108.97	11.19	-11.19	1.15	1.92	0.06	1.87	-2047	840.47	-202.49	-92.02	3995.88	-8064.36	4149.74	81.26	109.41	714.1	801.46
mol_313	-1.59	1.26	-0.5	-1419.66	-5726.88	4307.23	-106.2	11.2	-11.2	1.19	1.81	0.08	1.79	-2048.07	841.62	-202.35	-91.97	4154.15	-8380.26	4307.23	81.11	176.54	495.93	574.05
mol_314	-0.68	1.97	-1.12	-1575.46	-6974.02	5398.56	-112.35	11.13	-11.13	1.2	1.86	0.08	1.83	-2248.81	923.66	-235.75	-108.25	5226.85	-10531.72	5398.56	93.69	281.34	638.84	772.62
mol_315	0.16	2.46	-1.88	-1731.44	-7836.16	6104.72	-122.61	11.17	-11.18	1.15	1.94	0.06	1.88	-2448.58	1004.66	-269.37	-124.6	5912.63	-11910.91	6104.72	106.44	131.29	1749.83	1848.17
mol_316	-0.12	3.16	-2.24	-1887.06	-9667.13	7780.07	-124.44	11.05	-11.05	1.16	2.05	0.11	1.96	-2649.15	1086.49	-302.58	-140.84	7571.84	-15232.9	7780.07	119.01	542.95	1050.69	1319.36
mol_317	1.06	4.12	-3.65	-2198.95	-11542.46	9343.51	-143.15	11.17	-11.17	1.15	1.94	0.05	1.89	-3051.02	1251.02	-369.7	-173.46	9094.87	-18294.18	9343.51	144.2	162.78	4609.8	4723.27
mol_318	0.17	2.38	-1.61	-1731.41	-7907.85	6176.44	-121.79	11.15	-11.15	1.2	1.81	0.08	1.78	-2448.34	1004.39	-269.33	-124.58	5984.62	-12054.6	6176.44	106.46	129.13	1612.21	1708.42
mol_319	-0.69	2.22	-1.53	-1731.31	-8098.43	6367.13	-119.43	11.19	-11.19	1.2	1.86	0.11	1.81	-2448.27	1004.26	-269.19	-124.57	6176.42	-12437.09	6367.13	106.46	197.47	1255.84	1359.59
mol_320	-0.81	1.81	-1.03	-1575.58	-6740.67	5165.09	-114.99	11.16	-11.16	1.2	1.8	0.1	1.77	-2247.59	922.32	-235.89	-108.29	4992.42	-10063.65	5165.09	93.87	115.39	1064.4	1152.32
mol_321	-0.41	2.36	-1.65	-1731.03	-8414.93	6683.9	-113.01	10.81	-10.81	1.3	1.59	0.17	1.62	-2450.14	1006.43	-269.07	-124.48	6494.9	-13072.57	6683.9	106.24	258.74	907.1	970.42
mol_322	-0.49	1.8	-0.99	-1575.58	-6741.77	5166.19	-115.13	11.21	-11.22	1.2	1.8	0.13	1.76	-2247.76	922.49	-235.87	-108.28	4993.17	-10065.52	5166.19	93.84	132.55	1035.4	1140.47
mol_323	-0.89	2.38	-1.5	-1731.28	-8260.41	6529.14	-118.71	11.05	-11.05	1.27	1.78	0.13	1.72	-2448.31	1004.26	-269.1	-124.54	6337.61	-12760.34	6529.14	106.4	345.68	915.92	1036.43
mol_324	-0.36	2.36	-1.55	-1731.42	-7915.96	6184.54	-121.93	11.21	-11.21	1.2	1.78	0.14	1.74	-2448.51	1004.55	-269.32	-124.57	5992.46	-12070.57	6184.54	106.43	138.63	1570.78	1676.49
mol_325	-0.72	2.21	-1.51	-1731.31	-8135.09	6403.78	-119.62	11.19	-11.19	1.22	1.77	0.13	1.72	-2448.59	1004.58	-269.15	-124.54	6212.06	-12509.44	6403.78	106.39	221.33	1219.78	1239.85
mol_326	-0.41	2.32	-1.49	-1731.41	-7927.36	6195.94	-121.9	11.16	-11.16	1.2	1.79	0.11	1.76	-2448.5	1004.56	-269.33	-124.57	6003.45	-12092.96	6195.94	106.44	137.99	1549.86	1654.92
mol_327	0.52	2.82	-2.02	-1887.25	-9145.36	7258.12	-128.7	11.15	-11.15	1.2	1.8	0.1	1.77	-2649.26	1086.62	-302.77	-140.86	7046.49	-14185.58	7258.12	119.02	161.19	2206.52	2329.33
mol_328	-0.04	2.93	-2.16	-1887.24	-9114.29	7227.05	-128.63	11.15	-11.15	1.2	1.81	0.08	1.78	-2649.17	1086.52	-302.76	-140.87	7016.22	-14124.24	7227.05	119.04	137.69	2331.19	2430.51
mol_329	-0.59	2.56	-1.87	-1887.03	-9543.36	7656.33	-123.75	11.05	-11.05	1.26	1.84	0.13	1.76	-2648.75	1085.98	-302.45	-140.84	7446.43	-14983.73	7656.33	119.03	296.06	1474.8	1561.75
mol_330	0.06	2.92	-2.09	-1887.25	-9124.32	7237.07	-128.78	11.2	-11.2	1.2	1.78	0.15	1.74	-2649.34	1086.69	-302.75	-140.86	7025.89	-14143.95	7237.07	119.01	153.89	2269.38	2384.89
mol_331	-1.61	0.68	0.17	-1263.96	-4523.57	3259.61	-102.43	11.29	-11.29	1.15	1.75	0.16	1.69	-1845.45	757.47	-169.08	-75.74	3125.48	-6316.25	3259.61	68.84	89.11	392.28	464.84
mol_332	-1.25	1.22	-0.56	-1419.79	-5586.39	4166.59	-109.34	11.29	-11.29	1.15	1.76	0.17	1.69	-2046.37	839.7	-202.52	-92.02	4012.52	-8097.7	4166.59	81.41	100.68	699.05	777.72
mol_333	-0.84	1.75	-1.19	-1575.63	-6703.41	5127.79	-116.15	11.27	-11.27	1.15	1.74	0.19	1.67	-2247.11	921.76	-235.96	-108.31	4954.58	-9988.36	5127.79	94.01	112.28	1123.1	1207.92
mol_334	-1.17	1.81	-1.05	-1575.49	-6992.21	5416.72	-112.91	11.11	-11.11	1.22	1.74	0.17	1.64	-2246.93	921.48	-235.73	-108.28	5243.98	-10566.73	5416.72	93.97	302.21	594.63	719.7
mol_335	-0.56	2.38	-1.76	-1731.46	-7861.04	6129.58	-123	11.25	-11.25	1.15	1.74	0.19	1.68	-2447.95	1003.9	-269.4	-124.6	5937.23	-11960.22	6129.58	106.59	120.91	1709.33	1797.33
mol_336	0.1	2.96	-2.37	-1887.3	-9062.09	7174.8	-129.84	11.24	-11.24	1.15	1.74	0.2	1.67	-2648.75	1086.01	-302.84	-140.89	6963.54	-14019.16	7174.8	119.18	134.22	2448.65	2544.5
mol_337	0.54	3.54	-3.03	-2043.13	-10299.87	8256.74	-136.68	11.21	-11.21	1.15	1.74	0.2	1.67	-2849.56	1168.13	-336.28	-157.18	8026.6	-16151.57	8256.74	131.77	142.22	3387.65	3486.05
mol_338	1.04	3.96	-3.58	-2198.96	-11573.65	9374.68	-143.53	11.18	-11.18	1.15	1.74	0.2	1.66	-3050.38	1250.25	-369.72	-173.47	9125.76	-18356.09	9374.68	144.35	155.95	4517.85	4624.52
mol_339	1.38	4.58	-4	-2354.8	-12879.8	10525	-150.38	11.15	-11.15	1.15	1.74	0.2	1.67	-3251.19	1332.37	-403.17	-189.76	10257.31	-20625.37	10525	156.95	163.86	5883.01	5992.14
mol_340	1.42	5.02	-4.63	-2510.63	-14216.1	11705.47	-157.22	11.13	-11.13	1.15	1.74	0.2	1.67	-3452.01	1414.5	-436.61	-206.04	11419.05	-22954.98	11705.47	169.53	177.3	7479.72	7596.83
mol_341	-1.5	-0.31	0.82	-952.39	-2547.64	1595.25	-91.05	11.57	-11.57	1.09	1.53	0.02	1.51	-1443.97	593.04	-102.06	-43.18	1500.34	-3051.81	1595.25	43.77	43.42	119.82	157.64
mol_342	-0.93	1.53	-0.7	-1419.84	-5487.85	4068.01	-110.47	11.27	-11.27	1.15	1.76	0.09	1.71	-2046.87	839.97	-202.3	-92.01	3914.41	-7901.05	4068.01	81.38	76.67	884.33	939.02
mol_343	-1.37	1.54	-0.61	-1419.48	-5868.45	4448.97	-102.05	11.02	-11.02	1.26	1.59	0.03	1.62	-2048.69	842.03	-202.08	-91.9	4297.08	-8664.89	4448.97	81.16	203.57	407.49	426.7
mol_344	-0.78	2.1	-1.45	-1575.68	-6587.01	5011.34	-117.32	11.26	-11.26	1.15	1.77	0.1	1.71	-2247.7	922.1	-235.75	-108.3	4838.58	-9755.94	5011.34	93.97	94.14	1365.15	1431.86
mol_345	-0.88	1.63	-0.75	-1546.87	-6334.63	4787.76	-82.72	10.19	-10.19	1.08	1.73	0.13	1.7	-2224.43	915.34	-224.88	-102.42	4617.19	-9315.43	4787.76	89.53	107.31	1014.01	1104.59
mol_346	0.73	3.57	-3.35	-2170.2	-11217.34	9047.13	-110.12	10.19	-10.19	1.08	1.72	0.17	1.67	-3027.72	1243.87	-358.65	-167.57	8799.39	-17706.66	9047.13	139.86	162.99	3973.4	4097.52
mol_347	-0.49	1.19	-0.37	-1390.88	-5324.49	3933.62	-72.28	9.86	-9.86	0.81	1.57	0.08	1.6	-2021.2	831.4	-192.46	-86.27	3784.06	-7640.03	3933.62	77.65	167.77	461.97	523.55
mol_348	-0.86	0.83	-0.12	-1235.14	-4141.44	2906.3	-67.78	9.9	-9.9	0.65	1.76	0.05	1.73	-1821.31	750.08	-158.81	-69.97	2772.78	-5614.2	2906.3	64.87	91.15	375.4	461.02
mol_349	1.05	3.9	-3.3	-2169.95	-12024	9854.06	-104.15	9.84	-9.84	0.76	1.75	0.11	1.67	-3026.08	1242.55	-359.13	-167.61	9604.59	-19318.33	9854.06	140.32	892.63	1504.96	2120.03
mol_350	-0.66	1.12	-2.27	-1517.82	-5944.36	4426.54	-42.77	10.84	-10.84	1.06	1.61	0.29	1.66	-2197.57	905.07	-214.42	-96.85	4259.95	-8600.54	4426.54	85.94	117.51	937.62	1038.53
mol_351	-0.65	1.34	-0.43	-1390.94	-5218.19	3827.24	-73.83	9.88	-9.88	0.69	1.74	0.11	1.69	-2021.95	831.98	-192.21	-86.24	3674.22	-7423.98	3827.24	77.48	97.65	627.08	713.59
mol_352	-0.38	1.84	-0.9	-1546.78	-6324.34	4777.56	-80.74	9.87	-9.87	0.7	1.79	0.13	1.72	-2222.86	914.21	-225.65	-102.52	4604.32	-9291.83	4777.56	90.05	120.04	995.59	1099.2
mol_353	-0.88	1.43	-2	-1518.06	-5806.73	4288.67	-48.3	10.36	-10.36	1.06	2.09	0.06	2.09	-2194.15	902.29	-215.8	-97.04	4124.5	-8326.52	4288.67	86.64	123.1	1080.76	1187.16
mol_354	-1.17	0.78	-0.44	-1098.95	-4365.58	3266.63	-59.41	10.41	-10.41	0.91	2.33	0.38	2.7	-1526.06	625.56	-182.53	-86.49	3141.95	-6338	3266.63	70.58	176.47	301.96	361.79
mol_355	-1.21	1.31	-0.96	-1254.79	-5463.78	4208.99	-66.45	10.49	-10.49	0.9	2.3	0.42	2.71	-1727.44	708.3	-216	-102.76	4066.11	-8191.99	4208.99	83.11	179.33	558.7	609.01
mol_356	-1.23	1.03	-0.7	-1227.34	-5261.49	4034.15	-63.33	10.3	-10.31	0.92	2.7	0.29	2.97	-1700.99	698.06	-207.45	-97.29	3893.14	-7846.96	4034.15	80.32	196.94	334.73	477.95
mol_357	-1.44	1.59	-0.93	-1254.57	-5628.32	4373.75	-61.49	10.34	-10.34	0.94	2.42	0.35	2.77	-1726.6	707.27	-215.7	-102.73	4230.28	-8520.85	4373.75	83.18	261.39	357.85	432.05
mol_358	-0.49	1.92	-1.7	-1410.73	-6407.83	4997.1	-75.75	10.52	-10.52	0.88	2.36	0.42	2.77	-1928.15	790.38	-249.62	-119.08	4834.69	-9736.05	4997.1	95.74	123.46	1249.73	1340.39
mol_359	-0.67	2.06	-1.4	-1410.7	-6476.81	5066.11	-74.98	10.4	-10.41	0.91	2.22	0.44	2.66	-1927.8	790	-249.63	-119.08	4903.9	-9874.2	5066.11	95.82	131.11	1115.75	1214.09
mol_360	-0.15	2.54	-2.25	-1566.56	-7557.96	5991.39	-82.59	10.52	-10.52	0.88	2.35	0.41	2.75	-2128.95	872.49	-283.06	-135.37	5810.28	-11693.34	5991.39	108.33	136.33	1852.95	1951.02
mol_361	0.07	3.1	-2.31	-1722.36	-8864.79	7142.42	-88.59	10.39	-10.39	0.91	2.17	0.44	2.61	-2329.28	954.1	-316.52	-151.66	6942.82	-13964.23	7142.42	121.01	145.41	2333.83	2435.56
mol_362	0.58	3.63	-3.61	-1878.23	-9983.54	8105.31	-96.29	10.51	-10.51	0.87	2.35	0.42	2.75	-2530.58	1036.73	-349.95	-167.95	7886.8	-15858.61	8105.31	133.51	157.86	3586.8	3695.49
mol_363	0.63	3.68	-3.27	-1878.19	-10059.44	8181.25	-95.39	10.4	-10.4	0.91	2.21	0.44	2.64	-2530.05	1036.16	-349.96	-167.95	7963.43	-16011.06	8181.25	133.61	150.41	3397.48	3498.76
mol_364	1.53	4.25	-4.16	-2034.07	-11252.44	9218.38	-103.14	10.51	-10.51	0.87	2.34	0.42	2.75	-2731.4	1118.86	-383.39	-184.24	8981.19	-18053.47	9218.38	146.1	166.08	4753.17	4864.62
mol_365	1.67	4.74	-4.84	-2189.9	-12555.18	10365.28	-109.98	10.51	-10.51	0.87	2.34	0.42	2.75	-2932.21	1200.98	-416.83	-200.53	10109.45	-20316.04	10365.28	158.69	179.27	6129.94	6249.13
mol_366	1.52	5.05	-5.02	-2345.7	-14074.48	11728.78	-115.98	10.38	-10.38	0.91	2.14	0.45	2.58	-3132.56	1282.61	-450.29	-216.82	11454.02	-23011.44	11728.78	171.36	190.04	6913.66	7038.2
mol_367	-1.14	1.08	-0.99	-1226.23	-4937.02	3710.79	-37.6	10.09	-10.09	0.83	2.34	0.41	2.74	-1704.51	701.54	-205.23	-96.91	3569.51	-7201.42	3710.79	78.88	110.84	734.7	807.97
mol_368	-0.87	1.42	-1.17	-1382.07	-6141.81	4759.74	-44.66	9.81	-9.81	0.84	2.37	0.39	2.76	-1904.18	782.65	-238.96	-113.24	4600.24	-9268.32	4759.74	91.66	191.62	930.93	940.94
mol_369	-0.45	2.01	-1.55	-1538.03	-7259.64	5721.61	-54.5	9.31	-9.31	0.86	2.14	0.43	2.55	-2104.15	864.16	-272.92	-129.57	5545.29	-11162.45	5721.61	104.45	189.1	1404.89	1564.14
mol_370	-1.97	-0.01	-0.17	-659.7	-1946.28	1286.58	13.02	11.99	-11.99	1.71	2.32	0.62	2.94	-905.41	368.19	-112.87	-53.67	1208.74	-2451.26	1286.58	44.05	29.96	176.76	195.71
mol_371	-1.44	0.59	-0.38	-815.54	-2793.62	1978.08	6.14	11.75	-11.75	1.7	2.4	0.61	3	-1106.32	450.41	-146.3	-69.95	1879.51	-3800.96	1978.08	56.63	35.54	363.94	383.01
mol_372	-1.01	1.1	-0.62	-971.37	-3729.52	2758.15	-0.69	11.61	-11.61	1.7	2.44	0.59	3.03	-1307.1	532.49	-179.75	-86.24	2639.66	-5328.59	2758.15	69.22	55.67	616.2	649.94
mol_373	-0.88	1.07	-0.59	-971.24	-3877.43	2906.19	2.34	11.81	-11.81	1.74	2.29	0.64	2.91	-1307.19	532.55	-179.63	-86.22	2788.99	-5625.93	2906.19	69.25	154.64	341.85	369.59
mol_374	-0.38	1.64	-0.93	-1127.2	-4736.43	3609.22	-7.54	11.49	-11.49	1.7	2.48	0.59	3.05	-1507.92	614.62	-213.18	-102.52	3471.1	-6998.52	3609.22	81.8	61.83	997.69	1032.14
mol_375	-0.79	1.65	-0.86	-1127.07	-4926.88	3799.82	-4.41	11.5	-11.5	1.73	2.32	0.64	2.94	-1507.94	614.57	-213.01	-102.49	3663.26	-7381.28	3799.82	81.8	187.38	583.51	624.8
mol_376	0.62	3.42	-3.16	-1594.71	-8098.27	6503.56	-28.07	11.26	-11.26	1.7	2.52	0.58	3.08	-2110.35	860.98	-313.51	-151.39	6307.81	-12691.81	6503.56	119.57	101.53	2934.46	2992.24
mol_377	1.65	4.45	-3.75	-1906.38	-10562.39	8656.02	-41.76	11.19	-11.19	1.7	2.53	0.57	3.09	-2511.98	1025.22	-380.4	-183.97	8422.36	-16933.62	8656.02	144.75	123.15	5105.22	5173.72
mol_378	-0.18	2.73	-2.25	-990.44	-3381.1	2390.66	-26.77	10.69	-10.69	0.83	1.25	0.49	1.72	-1404.75	572.69	-141.46	-69.55	2298.05	-4636.08	2390.66	52.62	51.72	910.7	940.49
mol_379	0.48	3.27	-3.03	-1146.28	-4365.27	3219	-33.62	10.69	-10.69	0.83	1.28	0.49	1.74	-1605.57	654.82	-174.9	-85.83	3107.03	-6260.82	3219	65.21	58.03	1505.37	1536
mol_380	1.87	4.91	-4.7	-1613.78	-7674.44	6060.66	-54.15	10.69	-10.69	0.83	1.31	0.48	1.76	-2208.01	901.17	-275.22	-134.7	5891.64	-11849.33	6060.66	102.98	98.56	4446.76	4501.57
mol_381	1.15	4.31	-4.21	-1641.56	-6753.51	5111.95	-32.08	10.61	-10.61	0.44	1.72	0.82	2.51	-2378.77	968.31	-207.22	-100.99	4971.83	-10006.69	5111.95	77.09	528.05	2296.51	2727.91
mol_382	1.05	4.16	-4.38	-1641.73	-6529.34	4887.61	-35.91	10.78	-10.78	0.69	0	0	0	-2381.49	970.99	-207.44	-101.01	4742.41	-9552.8	4887.61	77.22	80.17	6695.35	6742.61
mol_383	1	4.29	-4.17	-1641.38	-7006.35	5364.97	-27.78	10.56	-10.56	0.44	1.74	0.81	2.53	-2379.82	969.12	-206.75	-100.85	5224.9	-10512.95	5364.97	76.92	740.56	1423.82	1680.57
mol_384	0	3.28	-3.26	-1156.63	-5455.01	4298.37	-34.26	8.48	-8.48	0.91	0.04	1.54	1.57	-1542.86	629.89	-216.57	-107.23	4162.12	-8380.36	4298.37	80.13	162.47	871.92	903.7
mol_385	1.04	4.25	-3.9	-1468.34	-7761.75	6293.41	-48.76	8.5	-8.5	0.9	0.12	1.52	1.62	-1944.52	794.17	-283.49	-139.81	6118.18	-12306.27	6293.41	105.32	298.65	1807.13	1908.51
mol_386	1.02	4.28	-3.37	-1312.65	-6438.64	5125.99	-45.38	8.94	-8.94	0.88	0.73	1.41	1.95	-1741.3	709.08	-250.23	-123.6	4970.81	-10003.4	5125.99	93.4	81.7	2231.3	2270.94
mol_387	0	3.11	-2.76	-1129.16	-5422.29	4293.14	-30.41	8.93	-8.93	0.91	0.82	1.39	2	-1514.26	616.78	-207.99	-101.78	4163.2	-8378.23	4293.14	78.1	195.83	585.16	723.7
mol_388	-2.45	-1.09	-0.08	-853.39	-2584.15	1730.76	-39.36	9.53	-9.53	0.81	4.97	2.3	3.95	-1268.82	538.26	-98.68	-47.34	1624.55	-3332.13	1730.76	23.19	113.37	120.08	192.72
mol_389	-0.26	2.47	-1.57	-1788.27	-9454.9	7666.63	-77.59	9.37	-9.37	0.75	4.78	2.37	3.71	-2471.79	1027.96	-299.2	-145.12	7445.16	-15011.91	7666.63	99.87	369.8	1884.15	2008.01
mol_390	0.09	1.91	-0.99	-2117.94	-9987.28	7869.34	-155.46	10.14	-10.15	0.5	7.05	1.19	6.02	-3115.56	1295.28	-267.47	-123.48	7626.72	-15402.77	7869.34	93.29	708.53	1317.22	1919.69
mol_391	-0.7	-0.29	-0.9	-2126.83	-9247.24	7120.4	-185.23	11.73	-11.73	-0.64	3.75	0.22	3.85	-3263.56	1407.09	-222.99	-96.92	6789.15	-13860.01	7120.4	49.55	476.75	795.58	1070.09
mol_392	0.62	1.61	-2.15	-2749.5	-14403.94	11654.44	-197.06	11.63	-11.63	-1.31	1.46	0.17	1.29	-4063.15	1725.08	-356.07	-162.56	11258.7	-22805.94	11654.44	107.21	447.62	4131.22	4367.95
mol_393	-1.25	0.31	-0.26	-1006.92	-3363.84	2356.92	-15.29	9.89	-9.9	1.06	0.91	0.49	0.78	-1452.27	594.13	-144.13	-64.84	2249.49	-4546.21	2356.92	60.19	95.83	209.65	294.47
mol_394	0.1	2.4	-1.68	-1630.18	-7906.81	6276.63	-40.82	9.9	-9.9	1.08	0.9	0.5	0.74	-2255.33	922.41	-277.8	-129.98	6094.76	-12260.87	6276.63	110.52	325.63	1192.53	1330.11
mol_395	-1.97	-0.57	0.74	-1173.36	-3591.28	2417.92	-91.23	10.87	-10.87	1.56	2.08	0.4	2.35	-1780.07	739.31	-135.61	-54.83	2287.65	-4647.72	2417.92	57.85	78.62	195.78	268.79
mol_396	-1.65	-0.14	0.62	-1329.15	-4604.38	3275.24	-96.99	10.82	-10.82	1.54	2.16	0.43	2.4	-1981.65	822.28	-168.95	-71.08	3125.64	-6330.63	3275.24	70.25	95.04	395.16	479.13
mol_397	-0.97	0.78	-0.15	-1640.81	-6781.41	5140.6	-110.54	10.82	-10.82	1.54	2.17	0.47	2.4	-2383.13	986.38	-235.83	-103.66	4952.35	-9997.53	5140.6	95.42	115.33	1156.29	1249.63
mol_398	1.35	4.22	-3.94	-3435.36	-20190.81	16755.46	-240.1	11.18	-11.18	1.17	0.01	0	0.01	-4871.04	1999.33	-530.02	-243.62	16373.69	-32919.14	16755.46	210	287.91	14121.21	14343.32
mol_399	0.7	3.09	-2.91	-3123.69	-17333.99	14210.3	-226.38	11.21	-11.21	1.15	0.01	0	0.01	-4469.38	1835.06	-463.15	-211.05	13865.86	-27891.32	14210.3	184.83	268	9318.36	9531.48
mol_400	-0.85	1.25	-1.02	-2500.29	-12099.62	9599.33	-197.63	11.31	-11.31	1.03	1.35	0.06	1.29	-3665.64	1506.19	-329.32	-145.91	9332.31	-18797.26	9599.33	134.39	328.5	2764.78	2796.5
mol_401	-1.29	0.08	0.02	-2032.67	-8077.61	6044.94	-174.47	11.5	-11.5	0.78	3.04	0.03	3.01	-3056.75	1253.52	-229.55	-97.43	5838.18	-11785.57	6044.94	97.55	148.38	1159.35	1291.02
mol_402	0.79	4.01	-3.52	-3435.26	-23403.45	19968.18	-237.94	11.15	-11.15	1.12	0.23	0.03	0.26	-4870.52	1998.79	-529.94	-243.59	19582.96	-39341.14	19968.18	210.01	2094.63	2940.81	4459.15
mol_403	1.65	4.51	-4.95	-3591.28	-21463.53	17872.25	-249.05	11.18	-11.18	1.14	3.28	0.04	3.24	-5070.69	2080.1	-563.64	-259.97	17471.92	-35121.25	17872.25	222.92	269.98	18192.36	18391.1
mol_404	0.3	1.94	-2.31	-2812.11	-14404.12	11592.01	-214.79	11.27	-11.27	1.1	0.01	0	0.01	-4066.55	1669.44	-396.45	-178.54	11285.14	-22717.16	11592.01	159.99	204.01	6422.65	6582.7
mol_405	-1.17	0.59	-0.86	-2344.56	-10506.57	8162.01	-193.19	11.34	-11.34	1.01	3.24	0.04	3.2	-3463.04	1422.09	-296.19	-129.74	7912.82	-15952.5	8162.01	122.33	172.74	2604.29	2749.44
mol_406	0.56	2.65	-2.18	-2967.42	-17428.19	14460.76	-209.66	10.96	-10.96	0.68	3	0.11	3.01	-4263.25	1747.86	-429.64	-194.95	14139.72	-28427.93	14460.76	172.55	1876.68	1957.32	3446.99
mol_407	-0.24	1.78	-1.28	-2655.76	-14200.63	11544.88	-196.02	11.11	-11.11	0.67	3.1	0.1	3.09	-3861.74	1583.75	-362.76	-162.38	11260.45	-22657.96	11544.88	147.37	888.73	1814.71	2373.61
mol_408	-0.38	1.48	-2.23	-3259.61	-19068.02	15808.42	-228.43	10.89	-10.89	0.36	4.65	0.4	4.72	-4758.92	1952.67	-436.22	-194.41	15453.32	-31084.48	15808.42	177.26	816.08	3719.77	3767.25
mol_409	-0.64	1.19	-1.81	-3259.61	-18211.79	14952.18	-228.48	10.57	-10.57	0.91	2.78	0.26	2.81	-4756.57	1950.87	-440.94	-195.55	14612.84	-29382.44	14952.18	182.58	875.29	4670.04	5241.92
mol_410	0.13	2.21	-1.66	-2811.62	-15957.53	13145.9	-203.65	11.09	-11.09	0.86	2.27	0.12	2.32	-4063.36	1666.71	-396.24	-178.62	12843	-25829.01	13145.9	159.89	1427.05	1580.85	2690.01
mol_411	-1.2	0.32	-1	-3169.09	-17483.78	14314.68	-219.12	10.47	-10.47	0.42	5.85	0.7	6.4	-4689.48	1929.36	-401.77	-173.38	13964.04	-28112.55	14314.68	166.17	1711.39	1811.21	2543.9
mol_412	-0.06	1.98	-1.64	-2782.93	-15304.08	12521.15	-171.65	10.2	-10.2	0.78	2.87	0.09	2.84	-4039.71	1659.16	-385.23	-172.78	12220.78	-24586.3	12521.15	155.64	972.9	2080.48	2743.37
mol_413	0.51	3.08	-2.83	-3123.59	-19490.93	16367.35	-224.09	11.17	-11.17	0.87	0.81	0.06	0.8	-4468.15	1833.94	-463.23	-211.09	16020.39	-32202.79	16367.35	184.94	1740.53	2190.39	3592.73
mol_414	-1.45	0.29	0.51	-1108.45	-3460.13	2351.68	-103.2	11.25	-11.25	1.05	3.48	0.89	4.32	-1645.13	676.74	-137.19	-59.89	2231.81	-4526.47	2351.68	57.01	83.67	221.25	293.95
mol_415	-1.37	1.01	0.16	-1264.29	-4447.74	3183.45	-110.16	11.25	-11.25	1.06	3.51	0.89	4.34	-1846.12	759.05	-170.63	-76.17	3042.82	-6156.69	3183.45	69.57	93.85	455.98	533.4
mol_416	0	3.01	-2.28	-1887.63	-8947.34	7059.71	-137.5	11.2	-11.2	1.06	3.53	0.9	4.34	-2649.3	1087.46	-304.4	-141.32	6841.53	-13781.31	7059.71	119.93	136.71	2675.42	2773.89
mol_417	-1.65	-0.3	0.37	-1877.72	-6784.44	4906.73	-187.91	11.59	-11.59	0.7	3.4	0.73	4.13	-2862.09	1179.11	-198.95	-81.72	4702.01	-9522.81	4906.73	85.93	203.83	772.93	846.62
mol_418	-0.43	0.6	-0.13	-943.12	-3282.17	2339.06	-52.67	10.46	-10.46	0.9	2.24	0.33	2.56	-1323.79	541.59	-148.84	-70.19	2234.8	-4515.74	2339.06	58.12	103.54	214.67	292.54
mol_419	-0.02	1.41	-0.76	-1099.03	-4204.98	3105.95	-61.41	10.56	-10.56	0.87	2.2	0.38	2.56	-1524.65	623.86	-182.48	-86.5	2983.93	-6019.14	3105.95	70.73	82.88	555.47	616.51
mol_420	-0.31	1.19	-0.61	-1098.94	-4318.08	3219.14	-59.28	10.44	-10.44	0.92	2.36	0.3	2.66	-1524.6	623.7	-182.27	-86.47	3094.25	-6242.68	3219.14	70.7	210.82	276.67	440.98
mol_421	-0.47	1.72	-1.25	-1254.74	-5435.47	4180.73	-65.29	10.41	-10.41	0.91	2.12	0.37	2.48	-1725.03	705.44	-215.72	-102.76	4040.8	-8138.21	4180.73	83.33	226.7	501.98	665.5
mol_422	-0.37	1.91	-1.12	-1254.6	-5526.91	4272.32	-62.01	10.46	-10.46	0.92	2.52	0.29	2.81	-1725.73	706.1	-215.48	-102.72	4127.71	-8316.8	4272.32	83.23	194.17	534.56	540.58
mol_423	0.48	3.19	-2.65	-1566.54	-7478.42	5911.88	-81.95	10.55	-10.55	0.87	2.19	0.39	2.56	-2127.1	870.24	-282.8	-135.36	5733.29	-11536.68	5911.88	108.49	115.13	2071.12	2148.05
mol_424	0.16	2.92	-2.31	-1566.42	-7816.72	6250.3	-79.16	10.41	-10.41	0.94	2.3	0.31	2.6	-2127.19	870.2	-282.56	-135.31	6067.86	-12209.72	6250.3	108.44	282.16	1208.93	1409.08
mol_425	1.69	4.98	-4.93	-2034.01	-11301.87	9267.87	-101.71	10.53	-10.53	0.88	2.06	0.4	2.45	-2729.47	1116.51	-383.07	-184.22	9036.53	-18158.15	9267.87	146.24	234.96	4535.83	4627.12
mol_426	1.76	5.46	-5.31	-2189.9	-12392.97	10203.07	-109.9	10.57	-10.57	0.87	2.55	0.25	2.8	-2930.77	1199.12	-416.49	-200.5	9943.91	-19988.22	10203.07	158.75	124.04	6814.41	6869.46
mol_427	-0.13	-0.55	0.78	-1079.02	-3225.79	2146.77	-54.2	11.37	-11.37	0.91	3.81	0.32	4.12	-1615.41	661.59	-124.46	-53.84	2034.33	-4128.01	2146.77	53.09	68.44	164.01	221.17
mol_428	-1.72	-0.11	0.44	-1236.17	-4302.08	3065.91	-91.39	11.24	-11.24	1.1	4.14	0.43	4.56	-1816.65	744.85	-159.79	-70.38	2932.8	-5932.9	3065.91	65.81	117.84	235.84	337.09
mol_429	-0.76	0.18	0.54	-1234.81	-4250.82	3016.01	-60.09	11.29	-11.29	0.99	3.99	0.3	4.28	-1816.84	744.48	-157.93	-70.11	2882.61	-5833.03	3016.01	65.59	92.09	314.24	356.85
mol_430	-1.24	0.77	-0.71	-1547.72	-6649.05	5101.33	-102.35	11.17	-11.17	1.16	4.06	0.46	4.5	-2218.72	909.59	-226.55	-102.92	4929.69	-9940.15	5101.33	90.88	225.04	567.08	733.58
mol_431	-1.26	0.51	-0.69	-1547.8	-6783.85	5236.05	-104.21	10.87	-10.87	1.21	4.2	0.49	4.68	-2218.76	909.89	-227.2	-102.92	5063.36	-10208.21	5236.05	91.2	262.6	427.97	611.83
mol_432	0.01	2.41	-2.43	-2015.22	-10352.75	8337.53	-122.89	11.15	-11.15	1.16	3.99	0.48	4.44	-2821.15	1155.95	-326.88	-151.78	8109.13	-16318.02	8337.53	128.64	304.9	2155.64	2344.75
mol_433	0.49	3.52	-3.13	-2171.05	-11647.19	9476.13	-129.74	11.14	-11.14	1.16	3.98	0.48	4.43	-3021.96	1238.06	-360.32	-168.07	9229.1	-18564	9476.13	141.23	332.65	3026.41	3235.01
mol_434	-0.87	0.17	-1.33	-913.9	-2829.14	1915.25	-8.65	10.19	-10.19	1.62	1.22	0.59	1.52	-1298.37	534.31	-141.5	-64.82	1816.62	-3675.37	1915.25	56.49	33.76	395.45	418.04
mol_435	-0.4	-0.19	-1.7	-913.68	-2949.1	2035.42	-3.76	10.83	-10.83	1.6	1	0.84	1.5	-1303.78	539.12	-139.95	-64.54	1932.53	-3912.49	2035.42	55.46	94.84	214.43	285.51
mol_436	-0.57	0.75	-1.56	-1069.69	-3753.44	2683.75	-14.51	10.14	-10.14	1.64	1.13	0.63	1.46	-1498.89	616.13	-174.83	-81.11	2566.73	-5181.46	2683.75	69.02	78.44	594.45	656.04
mol_437	-0.55	0.32	-2	-1041.13	-3463.16	2422.03	14.23	9.51	-9.51	0.38	1.15	0.51	1.65	-1479.28	612.29	-163.42	-75.1	2303.9	-4661.54	2422.03	64.39	39.52	610.18	644.07
mol_438	0.66	0.96	-2.17	-1225.32	-4991.51	3766.19	-16.71	10.77	-10.77	1.61	1.03	0.85	1.48	-1705.44	703.42	-206.82	-97.1	3625.5	-7311.07	3766.19	80.62	212.22	534.02	698.17
mol_439	0.51	0.99	-1.82	-1225.52	-4848.74	3623.22	-21.21	10.43	-10.43	1.54	1.38	0.7	1.84	-1701.59	700.14	-208.06	-97.29	3483.99	-7025.93	3623.22	81.29	141.85	774.3	817.15
mol_440	-0.46	-0.88	-1.59	-1545.98	-6186.97	4640.99	-62.35	10.63	-10.63	1.24	1.82	0.11	1.71	-2224.23	916.46	-226.97	-102.67	4470.31	-9019.87	4640.99	91.43	190.96	1032.05	1060.31
mol_441	-0.27	1.68	-2.45	-1381.16	-6090.38	4709.22	-23.55	10.77	-10.77	1.61	1.04	0.86	1.48	-1906.29	785.56	-240.24	-113.38	4549.73	-9165.76	4709.22	93.19	234.36	900.81	1074.05
mol_442	-0.19	1.87	-2.2	-1381.33	-5921.41	4540.08	-27.57	10.15	-10.15	1.64	1.08	0.62	1.46	-1900.58	780.43	-241.69	-113.68	4386.97	-8832.87	4540.08	94.18	251.73	1010.74	1212.87
mol_443	0.65	3.05	-3.1	-1692.73	-8266.8	6574.06	-35.14	10.23	-10.23	1.65	0.97	0.62	1.36	-2301.87	944.38	-310.31	-146.79	6381.98	-12834.2	6574.06	121.85	466.26	1871.95	2262.51
mol_444	0.99	3.68	-3.58	-1848.83	-9538.47	7689.64	-48.1	10.15	-10.15	1.63	1.07	0.62	1.47	-2503.01	1026.78	-342.02	-162.54	7482.06	-15039.75	7689.64	131.95	554.9	2487.84	2949.43
mol_445	2.37	5.46	-4.66	-2316.34	-13458.92	11142.58	-68.64	10.15	-10.15	1.63	1.08	0.61	1.48	-3105.44	1273.14	-442.34	-211.41	10879.89	-21852.76	11142.58	169.71	702.8	5853.53	6426.21
mol_446	-0.03	0.6	-2.14	-1225.11	-5147.24	3922.13	-11.81	10.54	-10.54	1.78	1.48	0.46	1.86	-1704.72	702.74	-206.73	-97.14	3781.32	-7622.7	3922.13	80.75	271.07	372.5	473.19
mol_447	0.62	1.34	-2.36	-1381.04	-6246.13	4865.08	-20.96	10.71	-10.71	1.61	1.05	0.84	1.48	-1906.24	785.45	-240.08	-113.36	4706.19	-9478.09	4865.08	93.18	292.39	684.69	800.04
mol_448	0.74	1.96	-2.68	-1536.9	-7566.52	6029.62	-28.35	10.71	-10.71	1.67	1.18	0.77	1.66	-2107.6	868.19	-273.66	-129.65	5848.85	-11772.65	6029.62	105.82	413.68	835.03	1049.14
mol_449	-1.42	0	0.79	-1019.9	-2706.21	1686.31	-69.88	11.09	-11.09	1.43	1.86	0.61	2.23	-1550.35	628.77	-95.04	-42.49	1604.4	-3251.5	1686.31	39.22	54.99	277.19	299.18
mol_450	-1.49	0.43	0.3	-1175.72	-3711.48	2535.76	-76.43	11.08	-11.08	1.24	1.66	0.67	1.34	-1752.75	712.49	-128.38	-58.71	2430.35	-4914.48	2535.76	51.64	101.28	388.86	457.03
mol_451	-0.46	1.23	-0.95	-1739.77	-5034.92	3295.15	-76.16	11.58	-11.58	-0.4	1.48	0.74	1.38	-2735.34	1091.57	-95.77	-40.82	3192.89	-6447.45	3295.15	40.6	440.49	533.62	587.81
mol_452	-0.27	1.93	-1.58	-1643.3	-6753.29	5110	-98.65	10.95	-10.95	1.47	1.06	0.6	1.53	-2354.43	958.06	-228.83	-107.61	4948.43	-9968.91	5110	89.51	74.87	2311.73	2353.61
mol_453	0.01	2.35	-2.2	-1622.75	-6691.21	5068.46	-85.6	10.72	-10.72	0.79	0.81	0.76	1.54	-2329.26	953.41	-227.61	-107.52	4908.32	-9888.55	5068.46	88.23	77.69	3316.72	3361.47
mol_454	1.04	3.42	-3.4	-1934.42	-9046.76	7112.34	-99.32	10.71	-10.71	0.81	0.82	0.76	1.55	-2730.94	1117.7	-294.49	-140.09	6914.22	-13913.16	7112.34	113.4	100.88	6022.74	6079.77
mol_455	-0.46	1.62	-1.24	-1466.57	-6047.9	4581.33	-70.83	10.54	-10.54	0.94	1.23	0.53	1.62	-2128.73	871.45	-193.73	-91.16	4445.05	-8950.78	4581.33	75.61	315.04	825.54	947.19
mol_456	-1.19	0.76	-0.35	-1155.16	-3647.16	2492.01	-62.98	10.91	-10.91	0.57	1.23	0.24	1.24	-1727.48	707.82	-127.16	-58.62	2388.21	-4829.94	2492.01	50.29	102.27	609.36	676.58
mol_457	-0.49	1.64	-1.38	-1494.76	-4709.72	3214.96	-58	10.83	-10.84	0.17	1.23	0.38	1.51	-2298.74	938.09	-126.35	-57.55	3100.67	-6265.83	3214.96	49.8	390.94	1128.03	1463.02
mol_458	0.39	2.08	-2.31	-1915.22	-7844.18	5928.96	-111.02	10.79	-10.8	0.69	2.42	0.45	2.81	-2822.73	1156.45	-235.02	-107.19	5741.4	-11577.09	5928.96	93.27	133.32	3628	3733.76
mol_459	-0.13	2.22	-2.27	-2091.61	-9105.3	7013.69	-131.09	11.22	-11.22	1.06	1.69	0.1	1.6	-3048.95	1243.44	-269.67	-123.57	6805.32	-13711.87	7013.69	107.14	142.31	3450.14	3559.39
mol_460	-0.08	2.04	-2.19	-1915.24	-7869.49	5954.24	-111.45	10.81	-10.81	0.68	1.43	0.65	1.54	-2822.11	1155.72	-235.08	-107.21	5766.24	-11627.04	5954.24	93.44	120.95	3568.7	3662.13
mol_461	0.22	2.51	-2.58	-2071.03	-9131.71	7060.68	-117.26	10.8	-10.8	0.7	1.66	0.61	1.79	-3023.55	1238.56	-268.43	-123.47	6853.45	-13808.27	7060.68	105.87	162.89	4569.05	4698.96
mol_462	0.59	3.06	-2.95	-2226.87	-10377.11	8150.24	-124.14	10.76	-10.76	0.74	2.35	0.59	2.85	-3224.4	1320.7	-301.86	-139.75	7924.09	-15955.88	8150.24	118.45	163.66	6117.54	6242.76
mol_463	-0.5	1.23	-1.14	-1779.85	-6898.71	5118.86	-115.37	11.31	-11.31	1	2.13	0.09	2.15	-2645.71	1077.68	-202.81	-91.04	4952.26	-9989.09	5118.86	82.03	243.29	1150.39	1227.73
mol_464	-0.28	1.65	-1.57	-1935.73	-8055.31	6119.58	-123.08	11.31	-11.31	1.07	0.85	0.11	0.88	-2848.01	1161.2	-236.18	-107.26	5931.82	-11956.87	6119.58	94.53	261.24	1792.22	1998.26
mol_465	-0.21	1.76	-1.71	-1310.98	-4748.65	3437.67	4.22	10.91	-10.91	0.57	1.25	0.1	1.35	-1881.74	766.12	-178.86	-85.14	3305.68	-6674.71	3437.67	68.64	58.44	2073.3	2109.76
mol_466	0.51	3.21	-3.16	-1622.66	-6937.17	5314.51	-9.77	10.82	-10.82	0.69	1.24	0.1	1.34	-2283.85	930.8	-245.73	-117.7	5142.59	-10363.28	5314.51	93.82	84.21	4144.48	4195.79
mol_467	-1	0.41	-0.58	-1019.79	-2898.85	1879.06	6.35	11.57	-11.57	1.05	2.71	0.65	3.3	-1503.52	604.9	-113.31	-52.74	1789.82	-3624.02	1879.06	44.87	96.47	371.96	437.89
mol_468	-0.77	1.21	-0.98	-1603.87	-5510.97	3907.1	-104.59	10.97	-10.97	0.49	3.35	1.22	4.48	-2419.62	991.62	-169.81	-75.11	3753.37	-7591.41	3907.1	69.06	109.67	1770.14	1863.33
mol_469	-0.04	0.81	-0.45	-1448.03	-4460.88	3012.85	-97.67	11.11	-11.11	0.31	2.69	0.61	3.17	-2218.66	909.36	-136.39	-58.83	2878.91	-5835.27	3012.85	56.49	91.34	1115.67	1195.99
mol_470	-0.68	0.78	-0.4	-1624.44	-5622.62	3998.18	-118.16	11.38	-11.38	0.93	2.53	0.88	3.3	-2446.41	997.82	-170.97	-75.15	3842.38	-7770.28	3998.18	70.28	154.14	978.26	1080.2
mol_471	-0.33	0.44	0.2	-1468.58	-4601.78	3133.2	-110.7	11.35	-11.35	0.69	3.11	0.85	3.85	-2244.77	914.99	-137.58	-58.91	2995.79	-6071.29	3133.2	57.7	145.09	498.66	589.05
mol_472	-0.29	1.25	-0.89	-1780.28	-6674.54	4894.26	-125.23	11.34	-11.34	0.91	2.17	0.87	3.04	-2646.86	1079.55	-204.43	-91.46	4717.84	-9529.18	4894.26	82.91	112.39	1833.12	1923.52
mol_473	-0.55	1.58	-1.27	-1759.28	-7110.24	5350.96	-101.75	11.11	-11.11	-0.1	3.37	1.12	4.38	-2616.04	1069.43	-202.82	-91.38	5179.78	-10449.21	5350.96	81.53	482.04	826.69	1032.22
mol_474	0.45	2.35	-1.97	-1915.3	-8115.75	6200.44	-112.9	11.21	-11.21	-0.4	2.91	0.86	3.69	-2817.46	1152.08	-236.44	-107.7	6010.12	-12116.36	6200.44	94.21	520.09	1584.08	1954.02
mol_475	-1.38	-1.58	0.81	-1072.4	-3445.35	2372.95	-16.39	10.17	-10.17	1.5	3.22	1.86	5.01	-1583.68	654.38	-144.66	-60.4	2252.02	-4563.01	2372.95	61.96	84.24	219.7	293.91
mol_476	-0.97	-0.61	0.53	-1384.02	-5538.03	4154.01	-29.04	10.15	-10.15	1.55	3.01	1.93	4.82	-1984.91	818.18	-211.52	-92.96	3995.67	-8062.51	4154.01	87.18	104.37	715.86	799.34
mol_477	-1.37	-1.3	-1.29	-2429.2	-13337.41	10908.2	-46.72	10.07	-10.07	1.11	2.79	0.84	3.62	-3549.29	1467.85	-345.55	-147.38	10626.2	-21389.24	10908.2	145.16	810.02	859.21	1202.79
mol_478	-0.87	-1.76	0.85	-916.64	-2500.84	1584.2	-11.29	10.31	-10.31	1.55	3.11	1.85	4.93	-1382.01	571.03	-111.29	-44.13	1484.06	-3018.49	1584.2	49.77	37.1	143.47	176.11
mol_479	-1.54	-0.14	-1.26	-1291.9	-5125.84	3833.95	30.45	11.99	-11.99	1.39	0	0	0.01	-1784.22	726.05	-217.15	-101.84	3675.25	-7423.94	3833.95	85.25	61.91	1361.52	1401.45
mol_480	-0.27	-0.2	0.15	-1391.45	-5247.25	3855.8	-85.64	10.74	-10.74	0.34	1.61	0.36	1.95	-2022.47	831.49	-189.57	-86.03	3701.58	-7482.26	3855.8	75.12	193.55	448.01	568.42
mol_481	-1.67	0.1	0.11	-1519.72	-6221.82	4702.1	-86.64	10.57	-10.57	0.36	0.01	0	0.01	-2195.53	901.89	-214.43	-96.9	4529.55	-9146.4	4702.1	85.25	199.78	523.59	669.19
mol_482	-0.38	1.18	-0.77	-1703.05	-7695.2	5992.15	-97.65	10.61	-10.61	0.36	1.03	0.4	1.4	-2423.11	994.65	-256.46	-118.61	5800.74	-11692.4	5992.15	100.49	294.16	974.02	1057.96
mol_483	0.13	1.69	-1.42	-1858.92	-8875.21	7016.28	-105.36	10.62	-10.62	0.35	1.33	0.42	1.75	-2624.42	1077.33	-289.9	-134.89	6806.39	-13709.71	7016.28	112.96	318.98	1517.59	1685.54
mol_484	0.51	2.34	-2.04	-2014.76	-10140.76	8126	-112.21	10.62	-10.62	0.34	1.19	0.42	1.61	-2825.23	1159.44	-323.34	-151.18	7897.16	-15897.6	8126	125.55	356.91	2181.71	2373.12
mol_485	-1.39	-1.53	1.14	-880.57	-2688.94	1808.37	-58.57	9.84	-9.84	3.17	0.71	0.88	1.16	-1283.62	530.25	-125.19	-54.65	1708.61	-3464.34	1808.37	52.63	29.68	214.13	230.48
mol_486	-1.69	-1.01	0.97	-1036.4	-3606.49	2570.09	-65.27	9.77	-9.77	3.2	1.21	1.36	2.38	-1484.04	611.98	-158.64	-70.93	2450.98	-4955.85	2570.09	65.23	41.52	416.41	439.95
mol_487	-1.82	-1.05	1.06	-1036.03	-3622.74	2586.71	-56.68	9.47	-9.47	2.97	0.79	0.94	1.17	-1481.46	609.01	-157.76	-70.78	2470.74	-4992.49	2586.71	64.96	41.58	402.15	425.17
mol_488	-1.65	-0.49	0.87	-1191.83	-4616.77	3424.94	-62.82	9.42	-9.42	2.89	0.88	0.95	1.17	-1682.53	691.33	-190.88	-87.01	3290.4	-6638.07	3424.94	77.26	51.35	694.43	720.52
mol_489	-1.93	-0.45	0.75	-1191.92	-4901.26	3709.34	-64.91	9.92	-9.92	3.28	0.59	1.89	2.42	-1684.86	693.74	-191.18	-87.08	3575.78	-7207.67	3709.34	77.45	187.21	315.05	316.23
mol_490	-0.67	0.08	0.42	-1347.93	-5890.13	4542.2	-75.72	9.75	-9.75	3.19	0.5	0.71	0.49	-1886.55	777.02	-225.06	-103.42	4388.13	-8840.26	4542.2	90.08	222.76	590.01	756.58
mol_491	-0.92	-0.19	0.43	-1347.8	-6152.64	4804.84	-72.8	9.49	-9.49	3.34	0.88	1.26	1.37	-1885.47	775.79	-225.02	-103.44	4654.71	-9369.21	4804.84	90.34	315.7	334.88	455.49
mol_492	-0.96	0.26	-0.24	-1503.91	-6759.33	5255.42	-86.04	9.72	-9.72	3.26	0.79	1.06	1.52	-2086.69	858.54	-258.96	-119.79	5079.73	-10232.16	5255.42	102.98	72.27	1686.78	1724.55
mol_493	-0.58	0.56	0.01	-1503.76	-7040.53	5536.76	-82.58	9.75	-9.75	3.19	0.5	0.71	0.48	-2087.39	859.16	-258.5	-119.71	5364	-10798.1	5536.76	102.67	233.11	1000.53	1163.86
mol_494	-0.59	-0.3	0.44	-1347.8	-6048.06	4700.26	-72.72	9.71	-9.71	3.21	0.54	0.62	0.36	-1886.37	776.84	-224.96	-103.41	4547.64	-9157.8	4700.26	90.1	261.79	463.91	524.22
mol_495	-0.72	0.27	0.07	-1503.46	-7435.98	5932.52	-75.65	9.58	-9.58	3.26	1.07	0.93	1.01	-2086.88	858.44	-257.98	-119.63	5762.23	-11592.17	5932.52	102.57	291.88	601.44	689.71
mol_496	-0.66	0.27	0.08	-1503.59	-7338.36	5834.77	-78.5	9.69	-9.69	3.21	0.5	0.59	0.31	-2087.31	859.07	-258.32	-119.67	5664.03	-11396.16	5834.77	102.64	385.39	586.04	696.58
mol_497	-0.62	0.42	0.05	-1503.63	-7236.05	5732.41	-79.6	9.73	-9.73	3.19	0.47	0.76	0.55	-2087.09	858.78	-258.33	-119.69	5560.66	-11190.39	5732.41	102.69	293.23	755.23	848.46
mol_498	-1.67	0.4	0.42	-1503.15	-7196.57	5693.42	-68.43	9.39	-9.39	2.85	0.84	1.11	1.16	-2084.79	855.97	-256.81	-119.44	5523.53	-11115.04	5693.42	101.92	209.98	932.59	948.57
mol_499	-1.81	-1.84	1.03	-1357.05	-4968.51	3611.47	-110.56	9.91	-9.91	3.17	1.41	0.28	1.33	-2009.84	831.45	-177.78	-76.26	3462.92	-6999.01	3611.47	75.37	150.41	367.95	479.07
mol_500	-1.83	-0.87	1.01	-1667.73	-7234.54	5566.81	-101.62	9.28	-9.28	2.5	1.74	0.63	2.31	-2403.59	986.94	-242.47	-108.5	5389.16	-10856.07	5566.81	99.9	178.88	1084.59	1188.97
mol_501	-1.75	-1.38	0.52	-2144.17	-10235.68	8091.51	-152.63	9.32	-9.32	2.37	0.85	1.07	1.4	-3128.16	1286.43	-295.07	-130.13	7863.24	-15831.99	8091.51	122.76	672.49	1126.92	1681.05
mol_502	-0.71	0.31	0.59	-715.77	-2527.84	1812.07	-20.35	9.69	-9.69	3.59	0.47	1.12	1.45	-961.29	395.62	-139.36	-65.53	1721.39	-3478.68	1812.07	54.79	33.91	221.56	237.51
mol_503	-0.57	0.85	0.04	-871.6	-3440.85	2569.24	-27.16	9.69	-9.69	3.53	0.48	1.12	1.44	-1162.08	477.72	-172.8	-81.82	2459.78	-4961.65	2569.24	67.38	46.1	420.31	443
mol_504	-0.81	0.67	0.47	-871.23	-3457.76	2586.53	-18.62	9.34	-9.34	3.32	0.32	0.99	1.2	-1159.27	474.54	-171.97	-81.66	2479.84	-4999.25	2586.53	67.12	46.42	405.45	428.09
mol_505	0.21	2.57	-1.84	-1339.11	-6587.82	5248.72	-47.7	9.69	-9.69	3.45	0.49	1.12	1.44	-1764.53	724.09	-273.12	-130.68	5083.1	-10226.67	5248.72	105.14	76.86	1664.88	1701.93
mol_506	0.35	3.24	-2.55	-1494.94	-7744.07	6249.13	-54.55	9.69	-9.69	3.43	0.49	1.12	1.44	-1965.35	806.22	-306.57	-146.97	6064.84	-12196.23	6249.13	117.73	87.87	2353.13	2395.76
mol_507	1.7	3.69	-3.45	-1650.78	-8944.17	7293.4	-61.4	9.69	-9.69	3.42	0.49	1.12	1.44	-2166.17	888.34	-340.01	-163.26	7090.44	-14253.52	7293.4	130.32	97.82	3210.5	3257.6
mol_508	2.06	4.22	-4.2	-1806.61	-10183.99	8377.38	-68.25	9.69	-9.69	3.42	0.49	1.12	1.44	-2366.98	970.46	-373.45	-179.55	8155.82	-16390.29	8377.38	142.91	108.62	4252.37	4304.8
mol_509	2.33	4.74	-4.75	-1962.45	-11460.28	9497.83	-75.09	9.69	-9.69	3.41	0.49	1.12	1.44	-2567.8	1052.59	-406.9	-195.84	9257.59	-18599.93	9497.83	155.5	118.71	5499.05	5556.1
mol_510	-0.86	-0.05	0.54	-715.65	-2572.18	1856.53	-17.49	9.68	-9.68	3.52	0.46	1.12	1.41	-961.18	395.41	-138.95	-65.48	1767.47	-3569.45	1856.53	54.55	102.98	104.32	182.02
mol_511	-0.67	0.79	0.09	-871.47	-3537.01	2665.53	-24.12	9.65	-9.65	3.52	0.43	1.13	1.38	-1162.06	477.6	-172.39	-81.76	2557.63	-5156.03	2665.53	67.13	111.51	240.86	318.08
mol_512	-0.68	1.39	-0.61	-1027.3	-4552.23	3524.93	-30.87	9.66	-9.66	3.51	0.43	1.13	1.37	-1362.85	559.69	-205.82	-98.05	3398.34	-6843.55	3524.93	79.72	123.49	474.56	556.91
mol_513	-0.81	1.45	-0.58	-1027.29	-4594.39	3567.1	-30.71	9.63	-9.63	3.52	0.4	1.14	1.35	-1362.92	559.77	-205.83	-98.04	3440.43	-6927.81	3567.1	79.71	123.2	436.71	509.41
mol_514	-0.48	1.28	-0.7	-1027.29	-4655.38	3628.09	-30.67	9.62	-9.62	3.63	0.39	1.14	1.41	-1362.42	559.32	-206.15	-98.09	3501.73	-7049.79	3628.09	80.04	215.88	292.16	418.2
mol_515	-0.9	0.81	0.13	-871.35	-3603.91	2732.56	-21.34	9.83	-9.83	3.53	0.46	1.23	1.46	-1162.69	477.98	-171.8	-81.69	2624.58	-5290.28	2732.56	66.86	183.46	184.61	186.74
mol_516	-0.7	1.12	-0.48	-1027.12	-4707.46	3680.34	-26.63	9.8	-9.8	3.55	0.35	1.26	1.41	-1363.11	559.71	-205.23	-97.97	3555.76	-7156.63	3680.34	79.47	191.96	326.66	327.78
mol_517	-0.71	0.83	-0.57	-1027.17	-4684.45	3657.29	-27.81	9.62	-9.62	3.54	0.35	1.16	1.35	-1362.29	559.12	-205.74	-98.04	3533.06	-7110.57	3657.29	79.78	192	319.97	364.22
mol_518	-0.83	-0.72	-1.59	-658.23	-1956.44	1298.21	46.87	10.28	-10.28	1.71	0.13	1.35	1.26	-913.87	380.7	-117.91	-53.99	1211.58	-2462.95	1298.21	46.84	26.38	183.54	199.91
mol_519	-0.98	-0.55	-1.78	-813.56	-2817.2	2003.64	51.71	9.46	-9.46	1.72	0.68	1	1.33	-1110.65	458.58	-150.56	-70.17	1902.28	-3846.68	2003.64	59.24	32.19	357.26	374.39
mol_520	-1.15	0.09	-1.74	-968.88	-3876.51	2907.63	56.75	9.23	-9.23	1.77	0.57	0.78	1.17	-1308.23	537.04	-182.95	-86.28	2792.18	-5628.27	2907.63	71.54	103.37	387.97	462.28
mol_521	-1.77	-0.66	0.51	-1191.77	-4633.97	3442.2	-61.36	9.76	-9.76	2.89	1.21	1.26	2.27	-1679.7	688.3	-190.73	-87.04	3309.4	-6674.21	3442.2	77.4	48.93	687.38	712.71
mol_522	-0.83	-0.66	0.53	-1191.64	-4766.53	3574.89	-58.29	9.76	-9.76	2.89	0.57	0.83	0.6	-1680.4	688.89	-190.24	-86.97	3444.72	-6942.53	3574.89	77.09	116.91	446	519.77
mol_523	-0.51	0.31	0.68	-1108.45	-3460.13	2351.68	-103.2	11.25	-11.25	1.05	3.48	0.89	4.32	-1645.13	676.74	-137.19	-59.89	2231.81	-4526.47	2351.68	57.01	83.67	221.25	293.95
mol_524	-0.57	0.78	0.43	-1264.29	-4447.74	3183.45	-110.16	11.25	-11.25	1.06	3.51	0.89	4.34	-1846.12	759.05	-170.63	-76.17	3042.82	-6156.69	3183.45	69.57	93.85	455.98	533.4
mol_525	-0.11	2.41	-1.64	-1731.79	-7753.62	6021.83	-130.65	11.21	-11.21	1.06	3.52	0.89	4.33	-2448.49	1005.34	-270.95	-125.03	5822.8	-11737.29	6021.83	107.34	128.85	1880.17	1976.22
mol_526	0.08	2.92	-2.2	-1887.63	-8947.34	7059.71	-137.5	11.2	-11.2	1.06	3.53	0.9	4.34	-2649.3	1087.46	-304.4	-141.32	6841.53	-13781.31	7059.71	119.93	136.71	2675.42	2773.89
mol_527	0.35	3.47	-2.75	-2043.46	-10181.3	8137.84	-144.34	11.19	-11.19	1.06	3.53	0.89	4.34	-2850.11	1169.58	-337.84	-157.61	7900.67	-15905.99	8137.84	132.52	150.63	3643.98	3750.9
mol_528	0.51	3.93	-3.26	-2199.28	-11667.69	9468.4	-150.87	11.16	-11.16	1.08	3.53	0.87	4.34	-3051.34	1252.12	-371.23	-173.88	9210.78	-18534.15	9468.4	145.04	322.34	4030.63	4127
mol_529	0.9	4.49	-3.91	-2355.12	-12981.12	10626.01	-157.72	11.15	-11.16	1.08	3.53	0.87	4.35	-3252.15	1334.24	-404.67	-190.17	10349.55	-20817.93	10626.01	157.63	333.45	5326.9	5420
mol_530	-0.33	0.78	0.35	-1264.19	-4563.63	3299.44	-107.75	11.11	-11.11	1.11	3.54	0.86	4.35	-1845.84	758.69	-170.49	-76.15	3158.09	-6387.93	3299.44	69.6	168.01	275.3	382.21
mol_531	-0.34	1.26	-0.2	-1420.02	-5660.77	4240.75	-114.58	11.2	-11.2	1.08	3.4	0.92	4.26	-2047.11	841.3	-203.89	-92.42	4081.23	-8239.88	4240.75	82.1	169.37	552.21	620.84
mol_532	-0.25	1.37	-0.25	-1419.85	-5832.26	4412.41	-110.55	11.01	-11.01	1.17	3.61	0.86	4.42	-2046.58	840.66	-203.72	-92.4	4250.19	-8580.41	4412.41	82.19	249.71	360.14	427.34
mol_533	-0.23	1.82	-0.99	-1575.82	-6886.37	5310.55	-120.51	11.18	-11.18	1.08	3.36	0.93	4.22	-2247.75	923.23	-237.29	-108.69	5132.42	-10348.29	5310.55	94.69	255.18	722.6	859.87
mol_534	-0.15	1.74	-0.8	-1575.81	-7016.48	5440.68	-120.29	11.02	-11.02	1.16	3.42	0.89	4.25	-2248.39	923.86	-237.22	-108.65	5258.58	-10604.66	5440.68	94.6	356.31	503.2	704.52
mol_535	0.03	2.54	-1.79	-1887.47	-9585.5	7698.03	-133.88	11.02	-11.03	1.16	3.39	0.9	4.22	-2649.76	1087.8	-304.09	-141.23	7476.93	-15055.15	7698.03	119.8	453.99	1190.91	1471.32
mol_536	-0.64	0.58	0.14	-1235.6	-4094.05	2858.45	-78.35	10.53	-10.53	0.81	3.44	0.91	4.31	-1822.6	751.68	-159.68	-70.31	2721.22	-5514.36	2858.45	65.31	88.19	420.04	496.32
mol_537	-0.22	1.42	-0.68	-1547.39	-6172.2	4624.81	-94.75	10.04	-10.04	0.76	3.57	0.93	4.42	-2223.27	915.14	-227	-102.92	4449.29	-8983.44	4624.81	90.66	143.85	1166.7	1211.63
mol_538	-0.71	-0.6	0.28	-1721.58	-5609.51	3887.93	-174.12	11.62	-11.62	0.45	5.27	1.75	7.02	-2653.56	1089.73	-165.97	-65.83	3709.86	-7523.75	3887.93	74.04	136.25	506.69	637.37
mol_539	-0.94	-0.53	0.25	-1877.72	-6784.44	4906.73	-187.91	11.59	-11.59	0.7	3.4	0.73	4.13	-2862.09	1179.11	-198.95	-81.72	4702.01	-9522.81	4906.73	85.93	203.83	772.93	846.62
mol_540	-0.64	-0.25	-0.37	-2033.52	-7849.48	5815.96	-194.02	11.39	-11.39	0.81	5.59	1.77	7.37	-3061.51	1259.8	-232.48	-98.07	5592.48	-11309.7	5815.96	98.74	161.78	1453.25	1598.59
mol_541	-0.58	0.51	-1.08	-2345.24	-10261.96	7916.72	-208.93	11.31	-11.31	0.93	5.63	1.78	7.41	-3464.49	1425.3	-299.27	-130.57	7653.28	-15446.2	7916.72	123.79	187.1	3091.71	3251.45
mol_542	-0.27	1.93	-2.35	-2812.7	-14539.76	11727.06	-228.47	11.15	-11.15	1.07	6.35	1.73	8.08	-4067.57	1672.21	-399.41	-179.37	11415.65	-22981.27	11727.06	161.44	428.05	5587.82	5733.35
mol_543	-0.54	0.94	0.07	-1235.99	-4055.36	2819.38	-87.29	10.61	-10.61	-0.1	2.82	0.51	2.31	-1825.85	755.13	-159.94	-70.11	2681.55	-5436.14	2819.38	64.78	82.71	447.44	524.65
mol_544	-0.28	1.19	-0.37	-1391.8	-5072.26	3680.45	-93.66	10.6	-10.6	-0.08	2.86	0.53	2.34	-2026.55	837.11	-193.32	-86.4	3522.32	-7125.43	3680.45	77.35	104.52	762.85	834.57
mol_545	-0.13	1.8	-1.27	-1547.64	-6142.21	4594.57	-100.53	10.58	-10.58	-0.08	2.92	0.55	2.38	-2227.4	919.28	-226.76	-102.69	4416.38	-8921.02	4594.57	89.93	111.96	1233.4	1306.3
mol_546	-0.29	0.03	-1.72	-1050.63	-2797.32	1746.69	-29.51	11.82	-11.82	-0.06	3.69	1.01	4.7	-1591.08	656.13	-115.95	-48.68	1637.48	-3335.22	1746.69	48.94	68.92	205.84	274.77
mol_547	-0.06	2.64	-2.85	-1829.98	-8100.44	6270.46	-67.71	11.32	-11.32	0.04	4.79	0.77	5.55	-2592.81	1065.05	-284.39	-130.21	6057.06	-12215.14	6270.46	112.38	367.14	1779.64	2082.73
mol_548	0.71	3.22	-3.33	-1985.81	-9343.01	7357.2	-74.57	11.3	-11.3	0.04	4.8	0.77	5.56	-2793.66	1147.2	-317.83	-146.5	7124.07	-14356.3	7357.2	124.97	465.35	2380.7	2759.3
mol_549	1.63	1.78	-1.79	-853.91	-2735.68	1881.77	22.26	9.1	-9.1	-0.13	1.49	1.51	2.93	-1210.61	492.7	-126.73	-58.56	1785.86	-3618.33	1881.77	49.29	23.01	570.48	582.4
mol_550	1.69	2.31	-2.16	-1009.73	-3704.16	2694.42	15.67	9.08	-9.09	-0.11	1.44	1.52	2.91	-1411.36	574.75	-160.19	-74.85	2579.11	-5211.62	2694.42	61.91	73.7	800.79	845.31
mol_551	1.72	2.86	-2.54	-1165.57	-4721.03	3555.46	8.84	9.08	-9.09	-0.11	1.44	1.52	2.91	-1612.22	656.93	-193.64	-91.13	3420.59	-6901.55	3555.46	74.49	108.07	1208.48	1278.97
mol_552	1.75	3.88	-3.4	-1477.24	-6939	5461.77	-4.84	9.08	-9.09	-0.11	1.42	1.52	2.9	-2013.83	821.14	-260.51	-123.71	5288.82	-10650.92	5461.77	99.67	218.18	2344.77	2506.99
mol_553	0.35	3.33	-2.83	-1321.15	-6093.14	4771.99	7.75	9.06	-9.06	-0.07	1.49	1.53	3	-1812.51	738.48	-226.87	-107.41	4618.41	-9303.24	4771.99	87.16	189.86	1260.57	1262.81
mol_554	2.72	3.02	-3.68	-1524.49	-6261.97	4737.47	55.55	9.18	-9.19	-0.31	0.96	2.08	3.03	-2194.22	893.22	-211.12	-95.29	4567.6	-9222.16	4737.47	82.92	465.23	2016.66	2401.35
mol_555	-0.34	1.74	-1.6	-1459.23	-5381.37	3922.14	-70.59	11.36	-11.36	0.25	2.86	0.28	2.86	-2121.15	859.5	-183.74	-85.83	3782.71	-7632.85	3922.14	72	128.43	1057.92	1164.47
mol_556	0.34	2.24	-2.14	-1615.07	-6481.34	4866.27	-77.44	11.33	-11.33	0.25	2.89	0.29	2.88	-2321.99	941.64	-217.18	-102.12	4707.18	-9488.87	4866.27	84.58	143.43	1636.7	1752.8
mol_557	0.46	2.75	-2.97	-1770.9	-7631.23	5860.33	-84.28	11.31	-11.31	0.25	2.91	0.29	2.89	-2522.79	1023.75	-250.62	-118.41	5681.94	-11445.1	5860.33	97.17	151.71	2392.26	2511.18
mol_558	0.41	3.31	-3.61	-1926.73	-8823.93	6897.19	-91.12	11.29	-11.29	0.25	2.92	0.3	2.9	-2723.59	1105.86	-284.07	-134.7	6699.66	-13487.09	6897.19	109.76	163.79	3337.09	3462.64
mol_559	0.7	2.88	-2.43	-2070.76	-9562.49	7491.73	-111.06	11.02	-11.02	-0.08	1.81	0.44	2.06	-3018.47	1233.57	-268.23	-123.54	7288.82	-14674.64	7491.73	105.91	1030.56	1329.96	2121.85
mol_560	0.86	3.37	-3.04	-2226.6	-10908.38	8681.78	-117.89	11.02	-11.02	-0.08	1.81	0.43	2.06	-3219.29	1315.69	-301.67	-139.83	8459.62	-17022.9	8681.78	118.5	1290.09	1720.81	2755.35
mol_561	1.06	1.62	-1.48	-1759.12	-6901.7	5142.58	-98.1	11.04	-11.04	-0.1	1.79	0.47	2.03	-2616.69	1069.21	-201.43	-91	4979.13	-10040.92	5142.58	80.79	351.02	1249.18	1424.1
mol_562	2.21	2.43	-2.41	-2098.65	-8243.5	6144.85	-91.33	11.1	-11.1	-0.53	1.56	0.17	1.47	-3188.52	1300.19	-200.59	-89.96	5969.94	-12034.57	6144.85	80.22	1286.54	1644.9	2675.72
mol_563	1.44	2.84	-2.98	-2254.31	-9763.67	7509.36	-94.19	11.04	-11.04	-0.5	1.21	0.05	1.2	-3390.3	1383.08	-233.62	-106.11	7316.11	-14732.83	7509.36	92.64	1438.71	1688.56	2717.66
mol_564	-0.43	1.6	-1.06	-1779.67	-6973.34	5193.67	-111.14	11.24	-11.24	0.36	2.18	0.1	2.15	-2642.17	1074.24	-202.76	-91.14	5027.95	-10139.47	5193.67	82.16	273.84	962.76	1061.72
mol_565	0.63	1.65	-1.39	-2704.06	-12556.12	9852.06	-186.38	11.47	-11.47	-0.08	3.59	0.08	3.51	-4050.42	1648.9	-296.76	-129.22	9593.59	-19322.21	9852.06	123.44	832.25	1833.83	2346.22
mol_566	0.15	2.57	-2.02	-1914.65	-8379.82	6465.17	-97.72	11.01	-11.01	0.13	2.8	0.44	3.09	-2817.45	1150.98	-234.2	-107.15	6283.39	-12655.38	6465.17	93.18	324.28	1543.25	1679.82
mol_567	0.64	0.98	-0.97	-1507.36	-4508.83	3001.47	-56.93	10.94	-10.94	-0.1	3.21	0.37	3.44	-2312.26	926.81	-116.89	-52.33	2895.75	-5849.91	3001.47	47.31	330.78	433.63	604.5
mol_568	0.27	0.82	-0.46	-1303.21	-4441.48	3138.27	-59.54	10.72	-10.72	0.2	2.23	0.37	2.52	-1922.81	779.55	-149.47	-69.25	3020.48	-6099.98	3138.27	58.77	225.62	366.33	491.46
mol_569	0.51	3.38	-3.89	-2088.57	-9859.62	7771.05	-34.31	10.78	-10.78	-0.02	3.66	0.79	4.45	-3070.01	1249.37	-245.71	-116.53	7586.54	-15263.28	7771.05	94.31	581.14	2685.39	2880.56
mol_570	2.17	2.15	-2.88	-2225.9	-9297.92	7072.02	-68.81	10.59	-10.59	-0.89	0.08	0.78	0.86	-3358.11	1365.93	-220.81	-100.36	6883.1	-13867.67	7072.02	87.45	870.81	1791.58	2300.6
mol_571	1.92	2.94	-2.72	-1301.53	-4030.58	2729.05	5.94	10.19	-10.19	-0.17	1.65	0.85	2.5	-1953.28	796.54	-130.24	-62.67	2631.21	-5312.13	2729.05	48.13	212.41	2387.34	2556.38
mol_572	-0.86	0.71	-0.61	-1019.65	-2922.04	1902.39	9.65	11.8	-11.8	0.36	2.28	0.59	2.7	-1501.39	602.96	-113.17	-52.77	1813.46	-3671.13	1902.39	44.72	140.47	270.81	385.82
mol_573	0.85	-0.04	-0.42	-863.89	-2021.2	1157.31	14.62	11.82	-11.82	0.34	1.94	0.63	2.46	-1299.68	520.02	-80.04	-36.57	1090.49	-2215.43	1157.31	32.37	33.29	261.87	289.51
mol_574	0.97	1.01	-0.96	-1223.77	-2998.74	1774.97	12.81	12.09	-12.09	-0.31	1.45	0.62	1.9	-1890.61	750.19	-80.65	-35.87	1699.6	-3441.42	1774.97	33.16	259.11	270.11	506.2
mol_575	2.05	0.72	-1.13	-1507.39	-4430.66	2923.27	-57.52	10.92	-10.92	0.21	3.42	0.43	3.85	-2313.44	927.93	-117.15	-52.34	2817.61	-5693.29	2923.27	47.6	89.58	962.88	1041.27
mol_576	1.88	1.8	-1.85	-1583.5	-4137.45	2553.95	14.41	12.53	-12.53	-0.96	0.54	0.62	1.17	-2477.8	976.87	-81.09	-35.23	2472.49	-4992.7	2553.95	33.75	490.16	503.44	503.47
mol_577	2.23	0.4	-0.81	-843.38	-1970.86	1127.48	26.89	11.34	-11.34	-0.2	1.84	0.66	2.46	-1274.42	515.23	-78.84	-36.44	1062.59	-2158.98	1127.48	31.08	37.53	382.25	414.2
mol_578	2.4	1.45	-1.37	-1182.78	-2884.7	1701.92	36.52	11.37	-11.37	-0.87	1.56	0.53	1.98	-1838.69	739.07	-78.06	-35.54	1632.59	-3304.08	1701.92	30.43	339.02	682.26	995.87
mol_579	-0.11	1.58	-2.04	-1011.76	-4160.11	3148.35	-8.91	8.66	-8.66	0.49	0	0	0	-1426.78	582.95	-148.52	-73.19	3031.9	-6126.47	3148.35	53.78	225.43	372.45	549.43
mol_580	-0.99	0.65	-0.7	-1806.67	-7637.7	5831.03	-151.04	10.51	-10.51	0.61	2.44	1.9	0.66	-2721.11	1140.06	-200.97	-90.67	5625.8	-11390.81	5831.03	66.02	422.12	553.55	819.6
mol_581	1.41	0.38	-1.82	-1427.77	-5305.63	3877.86	-22.12	11.75	-11.75	-0.32	2.06	1.75	3.81	-2151.14	944.15	-162.67	-73.89	3643.21	-7505.29	3877.86	15.78	183.45	474.68	508.64
mol_582	0.11	0.17	-0.98	-1456.38	-5726.82	4270.44	-51.99	11.75	-11.75	-0.47	2.31	1.76	4.02	-2177.83	954.01	-174.29	-79.91	4027.04	-8275.84	4270.44	21.65	188.03	501.16	527.25
mol_583	1.66	2.26	-1.97	-1044.79	-4208.6	3163.81	25.73	8.43	-8.43	0.21	0.37	1.58	1.21	-1434.99	587.44	-178.67	-84.69	3049.86	-6147.53	3163.81	66.13	150.35	516.02	666.37
mol_584	0.26	3.24	-2.84	-1300.52	-5883.36	4582.85	42.36	8.43	-8.43	-0.17	1.62	1.74	0.12	-1783.73	734.24	-227.08	-106.42	4438.93	-8939.3	4582.85	82.47	262.39	636.09	898.48
mol_585	2.04	4.2	-3.7	-2159.87	-11761.18	9601.31	31.93	7.79	-7.79	-0.26	1.55	1.47	0.08	-3020.43	1239.2	-352.85	-159.91	9362.7	-18829.89	9601.31	134.12	507.39	1865.41	2372.81
mol_586	0.86	3.85	-3.49	-1512.16	-7563.77	6051.61	8.2	8.11	-8.11	0.34	1.16	1.7	1.27	-2040.51	837.58	-278.92	-133.47	5875.3	-11823.76	6051.61	103.14	241.78	1586.18	1810.85
mol_587	0.42	3.05	-2.88	-1327.78	-6002.27	4674.5	43.59	8.09	-8.09	0.03	0.89	1.8	1.1	-1814.07	746.74	-234.73	-111.45	4521.7	-9110.47	4674.5	85.73	205.41	1035.65	1205.01
mol_588	0.16	1.44	-1.34	-1647.71	-7620.31	5972.6	14.74	9.22	-9.22	-0.21	4.86	2.31	4.19	-2342.59	981.17	-248.96	-116.14	5777.49	-11671.29	5972.6	78.81	386.46	956.38	1170.55
mol_589	-0.79	0.89	-1.8	-1996.31	-9867.36	7871.04	-45.48	10.29	-10.29	-0.7	3.31	1.62	4.92	-2903.09	1253.01	-280.23	-127.99	7561.29	-15370.34	7871.04	61.99	382.25	1291.14	1367.53
mol_590	0.31	1.3	-2.75	-2123.48	-10771.61	8648.13	-21.13	10.29	-10.29	-0.73	3.33	1.6	4.92	-3079.98	1327	-302.77	-138.43	8323.43	-16900.87	8648.13	70.69	451.01	1678.91	1702.41
mol_591	1.28	1.24	-2.49	-1967.72	-9351.54	7383.82	-15.94	10.2	-10.2	-0.6	3.11	1.62	4.73	-2876.51	1243.4	-268.62	-121.96	7083.67	-14411.52	7383.82	55.97	385.98	1251.03	1311.44
mol_592	2.76	4.73	-4.39	-1988.53	-10723.19	8734.65	32.29	8.58	-8.58	-0.54	1.31	1.36	2.47	-2712.03	1110.53	-356.22	-166.16	8501.87	-17101.17	8734.65	135.35	333.6	4026.27	4156.56
mol_593	2.14	4.33	-4.29	-1904.57	-9891.76	7987.19	79.13	8.37	-8.37	-0.89	0.52	1.45	1.82	-2634	1081.72	-327.8	-149.11	7769.42	-15631.99	7987.19	124.63	564.7	2025.27	2589.94
mol_594	2.71	3.84	-3.8	-1675.76	-8340.95	6665.19	71.31	9.08	-9.08	-0.89	2.97	0.99	3.87	-2316.03	949.14	-287.44	-132.8	6462.03	-13015.84	6665.19	111.37	535.51	1570.21	1785.95
mol_595	3.05	5.28	-4.74	-2342.68	-14016.05	11673.37	106.48	9.1	-9.1	-0.93	2.98	1.02	3.94	-3217.51	1322.49	-415.44	-191.3	11391.45	-22905.74	11673.37	159.08	1714.59	2240.94	3340.73
mol_596	2.54	3.41	-3.77	-1675.89	-8222.64	6546.75	68.34	9.11	-9.11	-0.85	2.53	1.01	3.49	-2316.02	949.07	-287.78	-132.89	6347.16	-12782.17	6546.75	111.73	447.02	1967.72	2104.81
mol_597	3.05	4.42	-4.56	-2060.22	-11341.78	9281.56	76.55	8.88	-8.88	-0.59	1.56	1.49	2.97	-2836.5	1164.97	-360.94	-165.28	9043	-18187.03	9281.56	137.53	760.62	2466.44	3093.34
mol_598	0.29	3.58	-4.05	-2096.69	-9912.55	7815.87	40.75	9.45	-9.45	-1.03	2.14	1.34	3	-2983.5	1226.41	-318.71	-143.58	7580.07	-15273.25	7815.87	122.69	284.35	3921.42	4189.72
mol_599	0.59	2.26	-2.75	-1638.17	-6313.59	4675.42	-3.47	9.93	-9.94	-0.81	1.91	0.38	2	-2390.83	977.38	-210.13	-95.28	4521.42	-9116.15	4675.42	80.7	167.62	1824.58	1992.2
mol_600	-0.06	2.01	-1.91	-1454.46	-6301.09	4846.62	-16.77	9.7	-9.7	-0.43	2.91	0.36	3.26	-2023.91	832.48	-244.32	-112.49	4682.51	-9435.36	4846.62	93.77	169.84	845.41	1009.74
mol_601	-0.13	1.56	-1.61	-1770	-6605.64	4835.64	-54.07	9.91	-9.91	-0.73	1.56	0.54	1.96	-2610.4	1070.67	-219.66	-96.6	4667.13	-9416.77	4835.64	86	166.05	869.55	1035.61
mol_602	-0.09	1.28	-2.01	-1746.79	-7259.59	5512.8	-38.83	10.3	-10.3	-1.13	0	0	0	-2515.62	1032.97	-250.72	-112.12	5321.71	-10735.81	5512.8	98.7	174.19	1199.3	1373.49
mol_603	-0.05	1.64	-1.9	-1774.48	-7759.73	5985.24	-47.59	9.36	-9.36	-0.38	2.53	0.28	2.77	-2539.19	1041.8	-263.41	-117.95	5793.24	-11674.21	5985.24	104.28	205.08	1167.08	1366.52
mol_604	0.07	2.18	-2.31	-1930.27	-9015.14	7084.87	-53.28	9.32	-9.32	-0.34	2.87	0.22	3.06	-2740.52	1124.5	-296.75	-134.2	6873.18	-13841.35	7084.87	116.7	213.32	1711.21	1913.43
mol_605	0.01	1.91	-1.9	-1454.41	-6395.19	4940.78	-15.46	9.71	-9.71	-0.41	2.64	0.38	3.01	-2024.15	832.7	-244.2	-112.46	4776.13	-9623.21	4940.78	93.7	331.36	540.27	866.11
mol_606	0.41	2.25	-2.26	-1658.67	-6407.18	4748.52	-15.38	9.87	-9.87	-0.68	2.91	0.38	3.26	-2415.77	982.11	-211.76	-95.48	4593.52	-9259.8	4748.52	82.24	359.51	872.83	1232.35
mol_607	0.51	2.25	-2.73	-1638.17	-6338.93	4700.76	-3.46	9.9	-9.9	-0.71	2.68	0.75	3.33	-2390.65	977.22	-210.1	-95.25	4547.52	-9167.66	4700.76	80.61	396.68	1320.63	1717.31
mol_608	0.15	1.55	-1.66	-1769.96	-6630.81	4860.85	-53.21	9.88	-9.88	-0.72	3.18	0.39	3.43	-2610.2	1070.27	-219.55	-96.63	4693.58	-9468.27	4860.85	86.16	292.66	666.07	958.73
mol_609	-0.06	1.57	-2.05	-2250.35	-10866.49	8616.14	-85.65	9.23	-9.23	-0.29	3.44	0.63	4.04	-3255.02	1333.35	-316.3	-139.69	8378.19	-16867.02	8616.14	127.3	631.81	1261.07	1881.58
mol_610	0.08	1.52	-1.75	-1769.96	-6704.73	4934.77	-53.21	9.91	-9.91	-0.7	2.7	0.47	2.97	-2610.66	1070.9	-219.56	-96.58	4766.55	-9615.38	4934.77	85.94	334.41	539.32	873.73
mol_611	0.72	2.84	-3.49	-2241.93	-11597.44	9355.5	-66.89	9.31	-9.31	-0.34	3	0.18	3.16	-3142.06	1288.67	-363.64	-166.78	9103.62	-18317.25	9355.5	141.88	260.67	3296.98	3535.62
mol_612	0.16	2.04	-3.1	-2489.2	-10846.6	8357.4	-4.14	10.54	-10.54	-1.53	5.54	0.34	5.73	-3738.6	1518.24	-268.14	-113.17	8108.06	-16352.98	8357.4	112.49	641.99	1215.78	1809.22
mol_613	0.2	2.19	-1.99	-2454.88	-11051.05	8596.17	-91.75	9.19	-9.19	-0.71	2.36	0.49	2.06	-3645.83	1482.5	-285.57	-123.2	8365.73	-16844.68	8596.17	117.22	691.96	1373.07	2059.38
mol_614	1.23	3.31	-3.83	-1993.71	-10727.15	8733.44	5.6	8.94	-8.94	-0.78	2.28	0.41	2.68	-2748	1131.14	-349.94	-160.6	8506.68	-17106.43	8733.44	133.69	561.55	1244.29	1792.33
mol_615	1.12	3.35	-3.89	-1993.74	-10678.89	8685.16	5.01	8.92	-8.92	-0.88	3.11	0.34	3.44	-2748.32	1131.41	-349.86	-160.56	8456.06	-17007.62	8685.16	133.6	730.18	1092.26	1816.92
mol_616	1.71	4.28	-5.52	-2377.37	-13938.85	11561.48	29.07	8.89	-8.89	-0.95	2.69	0.36	3.04	-3272.36	1348.45	-421.85	-192.42	11287.25	-22687.92	11561.48	160.81	1134.07	1621.28	2755.35
mol_617	0.11	0.95	-0.98	-1939.76	-8111.89	6172.13	-96.86	9.23	-9.23	-0.54	2.81	1.57	4.39	-2862.65	1179.19	-252.1	-107.65	5963.02	-12031.69	6172.13	103.45	362.13	749.03	1111.16
mol_618	0.28	1.02	-0.97	-1939.71	-8040.36	6100.64	-95.65	9.07	-9.07	-0.57	3.42	1.78	5.18	-2861.12	1177.61	-252.1	-107.7	5893.42	-11890.46	6100.64	103.6	442.36	710.88	1153.24
mol_619	0.11	0.89	-0.99	-1939.78	-8014.98	6075.2	-97.2	9.22	-9.22	-0.57	1.75	1.24	2.8	-2861.79	1178.32	-252.2	-107.71	5865.31	-11836.91	6075.2	103.6	276.27	966.36	1242.63
mol_620	-0.2	0.73	-1.35	-2260.37	-9652.25	7391.88	-141.25	9.29	-9.29	-0.65	1.13	1.21	1.61	-3380.77	1392.09	-273.07	-113.52	7148.83	-14425.81	7391.88	114.9	477.05	992.06	1469.11
mol_621	0.13	0.7	-1.29	-2260.29	-9717.14	7456.86	-139.3	9.46	-9.46	-0.38	2.95	1.65	4.4	-3375.73	1388.6	-273.95	-113.59	7221.35	-14563.83	7456.86	114.38	477.04	904.18	1381.23
mol_622	0.85	1.86	-1.74	-2250.82	-10862.69	8611.88	-96.32	9.07	-9.07	-0.43	4.01	1.18	5.19	-3260.36	1338.87	-317.39	-139.95	8367.88	-16851.73	8611.88	128.02	393.14	1591.02	1973.04
mol_623	0.38	1.31	-1.47	-2095.03	-9496.31	7401.28	-90.63	9.12	-9.12	-0.45	3.73	1.23	4.96	-3058.93	1256.06	-284.05	-123.7	7177.65	-14463.34	7401.28	115.59	368.61	1098.17	1461.14
mol_624	0.62	1.34	-1.69	-2570.8	-12731.2	10160.4	-126.45	9.26	-9.26	-0.24	3.95	1.29	5	-3769.07	1543.01	-337.73	-145.65	9897.44	-19919.21	10160.4	138.63	836.34	1289.35	2114.38
mol_625	0.89	2.04	-1.65	-1979.23	-7912.47	5933.24	-58.86	9.68	-9.68	-0.7	2.04	0.57	2.49	-2934.27	1195.71	-232.76	-101.24	5744.87	-11584.79	5933.24	93.32	538.25	892.64	1430.89
mol_626	1.32	2.54	-2.93	-2158.39	-10925.89	8767.5	-29.74	8.85	-8.85	-0.74	3.21	0.91	3.89	-3063.7	1260.45	-337.35	-150.24	8531.26	-17166.31	8767.5	132.46	579.24	1219.85	1777.31
mol_627	1.05	2.46	-2.86	-2158.51	-10885.51	8727	-32.62	8.79	-8.79	-0.85	2.62	0.58	2.72	-3067.03	1263.64	-337.08	-149.99	8485.55	-17080.61	8727	131.95	728.8	1089.39	1818.19
mol_628	0.61	2.28	-1.91	-1958.76	-7831.23	5872.47	-47.47	9.64	-9.64	-0.69	2.19	0.21	2.37	-2908.63	1190.38	-231.19	-100.99	5685.29	-11466.09	5872.47	91.67	571.24	1361.8	1933.04
mol_629	1.06	3.76	-2.87	-2509.95	-9900.83	7390.88	-42.44	9.31	-9.31	-0.66	0.5	1.43	1.93	-3862.13	1568.35	-211.3	-89.12	7205.12	-14511.75	7390.88	84.25	2462.33	2519.18	4981.51
mol_630	1.37	2.92	-2.94	-2762.4	-15221.38	12458.98	-65.85	9.28	-9.28	-0.34	2.9	0.95	3.69	-3962.25	1633.14	-414.7	-182.65	12157.16	-24452.08	12458.98	164.06	749.81	2710.98	3128.6
mol_631	0.75	0.74	-0.17	-1491.53	-5828.69	4337.16	-66.33	8.89	-8.89	0.3	1.26	1.2	2.13	-2170.06	896.11	-211.81	-91.75	4173.25	-8424.43	4337.16	85.98	256.06	372.19	628.25
mol_632	1.17	1.26	-1.3	-2322.36	-9788.57	7466.21	-61.98	9.72	-9.73	-1.17	5.24	1.15	6.18	-3496.55	1435.84	-268.1	-109.34	7204.43	-14554.86	7466.21	115.78	334.22	1172.72	1506.93
mol_633	0.85	0.34	-0.39	-1812.14	-7303.46	5491.32	-110.73	8.96	-8.96	0.27	1.43	1.37	2.43	-2689.23	1110.13	-232.68	-97.51	5295.6	-10689.77	5491.32	97.15	360.8	465.52	826.31
mol_634	0.44	0.26	-0.46	-1812.1	-7222.9	5410.8	-109.8	8.74	-8.74	0.2	1.62	1.72	3.31	-2688.07	1109.01	-232.71	-97.55	5216.04	-10529.62	5410.8	97.23	272.62	629.53	902.15
mol_635	1.86	0.98	-0.42	-1647.33	-7022	5374.67	-72.42	8.65	-8.65	0.24	0.63	1.44	2.02	-2368.32	975.85	-245.65	-108.13	5195.75	-10471.51	5374.67	98.91	277.13	634.58	906.24
mol_636	1.41	1.22	-0.64	-1803.12	-8445.85	6642.72	-78.21	8.58	-8.58	0.24	0.23	1.48	1.71	-2567.8	1056.84	-279.39	-124.44	6448.18	-12979.23	6642.72	111.68	413.31	679.41	1081.71
mol_637	1.34	1.53	-0.96	-1958.96	-9895	7936.03	-85.23	8.5	-8.5	0.23	0.56	1.43	1.97	-2767.23	1137.8	-313.25	-140.79	7722.82	-15534.34	7936.03	124.51	568.9	788.98	1341.33
mol_638	1.28	1.88	-1.65	-2114.72	-11495.63	9380.92	-90.18	8.5	-8.5	0.21	0.63	0.36	1	-2967.29	1219.25	-346.8	-157.04	9149.54	-18393.29	9380.92	137.18	796.82	802.37	1575.72
mol_639	1.26	1.62	-0.68	-1851.56	-7102.86	5251.29	-71.65	8.91	-8.91	-0.13	1.25	0.05	1.2	-2760.63	1126.05	-213.17	-91.1	5077.38	-10241.39	5251.29	87.28	370.79	771.97	1142.76
mol_640	1.68	1.59	-1.01	-1831.05	-7028.73	5197.68	-59.35	8.94	-8.94	-0.21	0.78	0.53	1.3	-2735.54	1121.25	-211.53	-90.88	5025.57	-10137.6	5197.68	85.65	428.1	1118.85	1546.95
mol_641	2.11	4.24	-2.87	-2931.36	-11829.42	8898.06	-80.77	9.24	-9.24	-0.93	0	0	0	-4523.03	1807.8	-217.82	-89.56	8704.92	-17511.73	8898.06	91.25	1123.67	1825.73	2949.4
mol_642	2.01	2.42	-2.6	-2314.26	-12323.16	10008.9	-37.47	8.61	-8.61	-0.17	0.9	1.39	2.28	-3269.98	1349.41	-374.13	-166.68	9755.07	-19616.85	10008.9	147.13	597.19	1863.13	2355.94
mol_643	1.81	2.64	-1.5	-2211.61	-8539.25	6327.65	-77.26	9.07	-9.07	-0.46	0	0	0	-3351.14	1356.06	-214.62	-90.46	6142.4	-12381.5	6327.65	88.55	441.4	1390	1831.4
mol_644	0.98	4.72	-4.03	-2849.52	-11514.19	8664.67	-36.69	9.37	-9.37	-0.99	0.16	0.63	0.47	-4421.79	1787.44	-211.37	-88.71	8480.58	-17060.33	8664.67	84.92	2037.09	3791.42	5828.51