Index: tests/regression/Filling/FillSurface/post/tensid-undo.data
===================================================================
--- tests/regression/Filling/FillSurface/post/tensid-undo.data	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/tensid-undo.data	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,59 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	type	neighbors=4	charge
+# Box	20	0	0	0	20	0	0	0	20
+1	NA	SLES	1	8.57749	6.18185	23.6484	NA	0	0	0	0	1	
+2	S	SLES	1	6.82995	9.13426	22.3915	SL	3	4	5	6	1.33	
+3	OS1	SLES	1	7.59547	8.0028	21.4213	OSL	2	7	0	0	-0.28	
+4	OS2	SLES	1	5.84317	8.40868	23.1643	O2L	2	0	0	0	-0.65	
+5	OS3	SLES	1	7.84967	9.66664	23.2709	O2L	2	0	0	0	-0.65	
+6	OS4	SLES	1	6.18974	10.2179	21.6633	O2L	2	0	0	0	-0.65	
+7	C2	SLES	1	7.28013	8.2549	19.987	CC32A	3	8	9	10	-0.11	
+8	H2A	SLES	1	6.16671	8.27034	19.822	HCA2	7	0	0	0	0.09	
+9	H2B	SLES	1	7.70512	9.25609	19.6985	HCA2	7	0	0	0	0.09	
+10	C1	SLES	1	7.94351	7.10644	19.0888	CC32A	7	11	12	13	-0.01	
+11	H1B	SLES	1	7.59106	6.10629	19.4313	HCA2	10	0	0	0	0.09	
+12	H1A	SLES	1	9.05397	7.14679	19.1805	HCA2	10	0	0	0	0.09	
+13	O1	SLES	1	7.69752	7.06775	17.6342	OC30A	10	14	0	0	-0.34	
+14	C2	SLES	1	7.2059	8.28268	17.0302	CC32A	13	15	16	17	-0.01	
+15	H2A	SLES	1	6.2472	8.42857	17.5654	HCA2	14	0	0	0	0.09	
+16	H2B	SLES	1	7.93654	9.04181	17.3897	HCA2	14	0	0	0	0.09	
+17	C1	SLES	1	6.97723	8.46041	15.4961	CC32A	14	18	19	20	-0.01	
+18	H1B	SLES	1	5.93475	8.17418	15.2366	HCA2	17	0	0	0	0.09	
+19	H1A	SLES	1	7.13174	9.52372	15.2239	HCA2	17	0	0	0	0.09	
+20	O1	SLES	1	7.70832	7.69954	14.4815	OC30A	17	21	0	0	-0.34	
+21	C1	SLES	1	7.90467	8.39941	13.1987	CTL2	20	22	23	24	-0.18	
+22	H11	SLES	1	7.27479	9.30707	13.2228	HAL2	21	0	0	0	0.09	
+23	H12	SLES	1	8.96908	8.70282	13.2777	HAL2	21	0	0	0	0.09	
+24	C2	SLES	1	7.66768	7.62565	11.8417	CTL2	21	25	26	27	-0.18	
+25	H21	SLES	1	7.32349	6.59147	12.0671	HAL2	24	0	0	0	0.09	
+26	H22	SLES	1	8.6325	7.55355	11.2935	HAL2	24	0	0	0	0.09	
+27	C3	SLES	1	6.58179	8.34671	10.904	CTL2	24	28	29	30	-0.18	
+28	H31	SLES	1	5.62383	7.78341	10.9615	HAL2	27	0	0	0	0.09	
+29	H32	SLES	1	6.39746	9.37058	11.286	HAL2	27	0	0	0	0.09	
+30	C4	SLES	1	7.03468	8.43723	9.38776	CTL2	27	31	32	33	-0.18	
+31	H41	SLES	1	6.50704	7.65185	8.80732	HAL2	30	0	0	0	0.09	
+32	H42	SLES	1	8.12588	8.2378	9.32029	HAL2	30	0	0	0	0.09	
+33	C5	SLES	1	6.72718	9.86165	8.73873	CTL2	30	34	35	36	-0.18	
+34	H51	SLES	1	5.97341	10.3901	9.36322	HAL2	33	0	0	0	0.09	
+35	H52	SLES	1	7.6603	10.4701	8.7406	HAL2	33	0	0	0	0.09	
+36	C6	SLES	1	6.18521	9.75966	7.26317	CTL2	33	37	38	39	-0.18	
+37	H61	SLES	1	5.1428	9.36986	7.28565	HAL2	36	0	0	0	0.09	
+38	H62	SLES	1	6.1601	10.7806	6.8153	HAL2	36	0	0	0	0.09	
+39	C7	SLES	1	7.05715	8.83021	6.36088	CTL2	36	40	41	42	-0.18	
+40	H71	SLES	1	6.772	7.77129	6.54832	HAL2	39	0	0	0	0.09	
+41	H72	SLES	1	8.12753	8.95224	6.6397	HAL2	39	0	0	0	0.09	
+42	C8	SLES	1	6.89057	9.13653	4.85159	CTL2	39	43	44	45	-0.18	
+43	H81	SLES	1	5.80586	9.23806	4.61813	HAL2	42	0	0	0	0.09	
+44	H82	SLES	1	7.38463	10.1077	4.62071	HAL2	42	0	0	0	0.09	
+45	C9	SLES	1	7.50052	8.03185	3.95272	CTL2	42	46	47	48	-0.18	
+46	H91	SLES	1	7.02693	7.05591	4.20491	HAL2	45	0	0	0	0.09	
+47	H92	SLES	1	8.59002	7.95035	4.1668	HAL2	45	0	0	0	0.09	
+48	C10	SLES	1	7.30225	8.31363	2.44452	CTL2	45	49	50	51	-0.18	
+49	H10	SLES	1	6.2116	8.37202	2.22578	HAL2	48	0	0	0	0.09	
+50	H10	SLES	1	7.75619	9.29965	2.19604	HAL2	48	0	0	0	0.09	
+51	C11	SLES	1	7.94116	7.22096	1.54684	CTL2	48	52	53	54	-0.18	
+52	H11	SLES	1	7.47902	6.23795	1.79433	HAL2	51	0	0	0	0.09	
+53	H11	SLES	1	9.02797	7.15391	1.78194	HAL2	51	0	0	0	0.09	
+54	C12	SLES	1	7.77377	7.4835	0.0277604	CTL3	51	55	56	57	-0.27	
+55	H12	SLES	1	7.22332	6.6439	-0.451223	HAL3	54	0	0	0	0.09	
+56	H12	SLES	1	8.76894	7.57887	-0.459958	HAL3	54	0	0	0	0.09	
+57	H12	SLES	1	7.20436	8.42318	-0.14226	HAL3	54	0	0	0	0.09	
Index: tests/regression/Filling/FillSurface/post/tensid.data
===================================================================
--- tests/regression/Filling/FillSurface/post/tensid.data	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/tensid.data	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,1142 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	type	neighbors=4	charge
+# Box	20	0	0	0	20	0	0	0	20
+1	NA	SLES	1	9.17645	-10.7206	41.8682	NA	0	0	0	0	1	
+2	S	SLES	1	7.28471	-7.61138	41.5453	SL	3	4	5	6	1.33	
+3	OS1	SLES	1	7.84361	-8.5181	40.2519	OSL	2	7	0	0	-0.28	
+4	OS2	SLES	1	6.43972	-8.4912	42.3259	O2L	2	0	0	0	-0.65	
+5	OS3	SLES	1	8.45489	-7.24267	42.3143	O2L	2	0	0	0	-0.65	
+6	OS4	SLES	1	6.5437	-6.4181	41.1692	O2L	2	0	0	0	-0.65	
+7	C2	SLES	1	7.28073	-7.99677	38.9745	CC32A	3	8	9	10	-0.11	
+8	H2A	SLES	1	6.15622	-7.96926	39.018	HCA2	7	0	0	0	0.09	
+9	H2B	SLES	1	7.66486	-6.95112	38.8154	HCA2	7	0	0	0	0.09	
+10	C1	SLES	1	7.75176	-8.93601	37.7655	CC32A	7	11	12	13	-0.01	
+11	H1B	SLES	1	7.44868	-9.98985	37.9639	HCA2	10	0	0	0	0.09	
+12	H1A	SLES	1	8.8612	-8.89454	37.6626	HCA2	10	0	0	0	0.09	
+13	O1	SLES	1	7.24829	-8.69464	36.3994	OC30A	10	14	0	0	-0.34	
+14	C2	SLES	1	6.67805	-7.39419	36.1421	CC32A	13	15	16	17	-0.01	
+15	H2A	SLES	1	5.8336	-7.37258	36.8585	HCA2	14	0	0	0	0.09	
+16	H2B	SLES	1	7.47471	-6.70687	36.5058	HCA2	14	0	0	0	0.09	
+17	C1	SLES	1	6.18122	-6.92479	34.7385	CC32A	14	18	19	20	-0.01	
+18	H1B	SLES	1	5.10418	-7.17342	34.6193	HCA2	17	0	0	0	0.09	
+19	H1A	SLES	1	6.30332	-5.82623	34.6556	HCA2	17	0	0	0	0.09	
+20	O1	SLES	1	6.70488	-7.46004	33.4806	OC30A	17	21	0	0	-0.34	
+21	C1	SLES	1	6.68046	-6.52004	32.3449	CTL2	20	22	23	24	-0.18	
+22	H11	SLES	1	6.08139	-5.64588	32.6582	HAL2	21	0	0	0	0.09	
+23	H12	SLES	1	7.74701	-6.21896	32.2894	HAL2	21	0	0	0	0.09	
+24	C2	SLES	1	6.19027	-7.01839	30.9281	CTL2	21	25	26	27	-0.18	
+25	H21	SLES	1	5.87371	-8.08263	31.0054	HAL2	24	0	0	0	0.09	
+26	H22	SLES	1	7.03973	-6.96501	30.2124	HAL2	24	0	0	0	0.09	
+27	C3	SLES	1	4.96685	-6.14774	30.3592	CTL2	24	28	29	30	-0.18	
+28	H31	SLES	1	4.02485	-6.72841	30.4765	HAL2	27	0	0	0	0.09	
+29	H32	SLES	1	4.87226	-5.22149	30.9603	HAL2	27	0	0	0	0.09	
+30	C4	SLES	1	5.14208	-5.75521	28.8336	CTL2	27	31	32	33	-0.18	
+31	H41	SLES	1	4.50502	-6.42157	28.2153	HAL2	30	0	0	0	0.09	
+32	H42	SLES	1	6.19977	-5.9182	28.534	HAL2	30	0	0	0	0.09	
+33	C5	SLES	1	4.74859	-4.23727	28.5406	CTL2	30	34	35	36	-0.18	
+34	H51	SLES	1	4.12855	-3.85424	29.381	HAL2	33	0	0	0	0.09	
+35	H52	SLES	1	5.67761	-3.62434	28.4938	HAL2	33	0	0	0	0.09	
+36	C6	SLES	1	3.94911	-4.05916	27.1951	CTL2	33	37	38	39	-0.18	
+37	H61	SLES	1	2.92085	-4.46436	27.3277	HAL2	36	0	0	0	0.09	
+38	H62	SLES	1	3.86228	-2.97113	26.9668	HAL2	36	0	0	0	0.09	
+39	C7	SLES	1	4.62845	-4.77913	25.9874	CTL2	36	40	41	42	-0.18	
+40	H71	SLES	1	4.36272	-5.85918	26.0128	HAL2	39	0	0	0	0.09	
+41	H72	SLES	1	5.73347	-4.69477	26.0882	HAL2	39	0	0	0	0.09	
+42	C8	SLES	1	4.19943	-4.18735	24.6217	CTL2	39	43	44	45	-0.18	
+43	H81	SLES	1	3.09242	-4.06157	24.6109	HAL2	42	0	0	0	0.09	
+44	H82	SLES	1	4.6613	-3.18114	24.4999	HAL2	42	0	0	0	0.09	
+45	C9	SLES	1	4.61856	-5.08448	23.4301	CTL2	42	46	47	48	-0.18	
+46	H91	SLES	1	4.18057	-6.09914	23.5679	HAL2	45	0	0	0	0.09	
+47	H92	SLES	1	5.72717	-5.18676	23.4253	HAL2	45	0	0	0	0.09	
+48	C10	SLES	1	4.15813	-4.51755	22.0663	CTL2	45	49	50	51	-0.18	
+49	H10	SLES	1	3.04715	-4.43705	22.0623	HAL2	48	0	0	0	0.09	
+50	H10	SLES	1	4.57764	-3.49408	21.9376	HAL2	48	0	0	0	0.09	
+51	C11	SLES	1	4.60617	-5.40262	20.8731	CTL2	48	52	53	54	-0.18	
+52	H11	SLES	1	4.17848	-6.42308	21.0029	HAL2	51	0	0	0	0.09	
+53	H11	SLES	1	5.71616	-5.49487	20.8918	HAL2	51	0	0	0	0.09	
+54	C12	SLES	1	4.17382	-4.85188	19.4895	CTL3	51	55	56	57	-0.27	
+55	H12	SLES	1	3.53156	-5.59161	18.9626	HAL3	54	0	0	0	0.09	
+56	H12	SLES	1	5.06696	-4.64552	18.8593	HAL3	54	0	0	0	0.09	
+57	H12	SLES	1	3.59998	-3.90737	19.6109	HAL3	54	0	0	0	0.09	
+58	NA	SLES	1	-18.3966	-8.88801	39.1746	NA	0	0	0	0	1	
+59	S	SLES	1	-19.5052	-5.71846	37.734	SL	60	61	62	63	1.33	
+60	OS1	SLES	1	-18.3475	-6.71661	37.048	OSL	59	64	0	0	-0.28	
+61	OS2	SLES	1	-20.7063	-6.51688	37.866	O2L	59	0	0	0	-0.65	
+62	OS3	SLES	1	-19.0043	-5.36241	39.0451	O2L	59	0	0	0	-0.65	
+63	OS4	SLES	1	-19.7921	-4.51474	36.9704	O2L	59	0	0	0	-0.65	
+64	C2	SLES	1	-17.9991	-6.23897	35.6802	CC32A	60	65	66	67	-0.11	
+65	H2A	SLES	1	-18.922	-6.15876	35.0406	HCA2	64	0	0	0	0.09	
+66	H2B	SLES	1	-17.5263	-5.22152	35.7668	HCA2	64	0	0	0	0.09	
+67	C1	SLES	1	-16.9642	-7.26115	35.0095	CC32A	64	68	69	70	-0.01	
+68	H1B	SLES	1	-17.3962	-8.28833	35.003	HCA2	67	0	0	0	0.09	
+69	H1A	SLES	1	-16.0133	-7.27502	35.5915	HCA2	67	0	0	0	0.09	
+70	O1	SLES	1	-16.5344	-7.07016	33.6107	OC30A	67	71	0	0	-0.34	
+71	C2	SLES	1	-16.7484	-5.76089	33.0427	CC32A	70	72	73	74	-0.01	
+72	H2A	SLES	1	-17.8497	-5.66347	33.1097	HCA2	71	0	0	0	0.09	
+73	H2B	SLES	1	-16.2824	-5.09171	33.8006	HCA2	71	0	0	0	0.09	
+74	C1	SLES	1	-16.2754	-5.3447	31.6143	CC32A	71	75	76	77	-0.01	
+75	H1B	SLES	1	-17.0819	-5.55072	30.8773	HCA2	74	0	0	0	0.09	
+76	H1A	SLES	1	-16.054	-4.25866	31.6041	HCA2	74	0	0	0	0.09	
+77	O1	SLES	1	-15.1419	-5.96881	30.9299	OC30A	74	78	0	0	-0.34	
+78	C1	SLES	1	-14.4196	-5.09017	29.9917	CTL2	77	79	80	81	-0.18	
+79	H11	SLES	1	-15.0263	-4.17463	29.8697	HAL2	78	0	0	0	0.09	
+80	H12	SLES	1	-13.5136	-4.84061	30.5818	HAL2	78	0	0	0	0.09	
+81	C2	SLES	1	-13.9988	-5.64039	28.5717	CTL2	78	82	83	84	-0.18	
+82	H21	SLES	1	-14.3701	-6.68376	28.4604	HAL2	81	0	0	0	0.09	
+83	H22	SLES	1	-12.8889	-5.66318	28.5072	HAL2	81	0	0	0	0.09	
+84	C3	SLES	1	-14.5779	-4.74709	27.3695	CTL2	81	85	86	87	-0.18	
+85	H31	SLES	1	-15.4401	-5.27786	26.9079	HAL2	84	0	0	0	0.09	
+86	H32	SLES	1	-14.9498	-3.78697	27.7795	HAL2	84	0	0	0	0.09	
+87	C4	SLES	1	-13.5002	-4.44421	26.2475	CTL2	84	88	89	90	-0.18	
+88	H41	SLES	1	-13.6852	-5.11314	25.3812	HAL2	87	0	0	0	0.09	
+89	H42	SLES	1	-12.487	-4.67014	26.6442	HAL2	87	0	0	0	0.09	
+90	C5	SLES	1	-13.537	-2.9278	25.7536	CTL2	87	91	92	93	-0.18	
+91	H51	SLES	1	-14.5085	-2.47333	26.0486	HAL2	90	0	0	0	0.09	
+92	H52	SLES	1	-12.7251	-2.36052	26.2635	HAL2	90	0	0	0	0.09	
+93	C6	SLES	1	-13.3603	-2.78554	24.1948	CTL2	90	94	95	96	-0.18	
+94	H61	SLES	1	-14.2887	-3.13659	23.6909	HAL2	93	0	0	0	0.09	
+95	H62	SLES	1	-13.2197	-1.70834	23.9432	HAL2	93	0	0	0	0.09	
+96	C7	SLES	1	-12.1448	-3.59825	23.6467	CTL2	93	97	98	99	-0.18	
+97	H71	SLES	1	-12.4454	-4.66242	23.5245	HAL2	96	0	0	0	0.09	
+98	H72	SLES	1	-11.3161	-3.55835	24.3883	HAL2	96	0	0	0	0.09	
+99	C8	SLES	1	-11.632	-3.06102	22.2873	CTL2	96	100	101	102	-0.18	
+100	H81	SLES	1	-12.5017	-2.88644	21.6132	HAL2	99	0	0	0	0.09	
+101	H82	SLES	1	-11.122	-2.08442	22.451	HAL2	99	0	0	0	0.09	
+102	C9	SLES	1	-10.6461	-4.03793	21.5988	CTL2	99	103	104	105	-0.18	
+103	H91	SLES	1	-11.1471	-5.02319	21.4623	HAL2	102	0	0	0	0.09	
+104	H92	SLES	1	-9.76412	-4.18997	22.261	HAL2	102	0	0	0	0.09	
+105	C10	SLES	1	-10.1612	-3.52397	20.2226	CTL2	102	106	107	108	-0.18	
+106	H10	SLES	1	-11.0413	-3.39402	19.5522	HAL2	105	0	0	0	0.09	
+107	H10	SLES	1	-9.6798	-2.52862	20.3551	HAL2	105	0	0	0	0.09	
+108	C11	SLES	1	-9.15036	-4.49024	19.5499	CTL2	105	109	110	111	-0.18	
+109	H11	SLES	1	-9.63876	-5.48217	19.4133	HAL2	108	0	0	0	0.09	
+110	H11	SLES	1	-8.28069	-4.63108	20.2316	HAL2	108	0	0	0	0.09	
+111	C12	SLES	1	-8.63231	-3.99474	18.1749	CTL3	108	112	113	114	-0.27	
+112	H12	SLES	1	-8.88098	-4.73179	17.3797	HAL3	111	0	0	0	0.09	
+113	H12	SLES	1	-7.5282	-3.86235	18.2027	HAL3	111	0	0	0	0.09	
+114	H12	SLES	1	-9.09952	-3.02033	17.9134	HAL3	111	0	0	0	0.09	
+115	NA	SLES	1	-9.57901	23.0156	36.4775	NA	0	0	0	0	1	
+116	S	SLES	1	-10.7404	24.6138	33.4038	SL	117	118	119	120	1.33	
+117	OS1	SLES	1	-9.85053	23.195	33.4552	OSL	116	121	0	0	-0.28	
+118	OS2	SLES	1	-11.9373	24.3736	34.1831	O2L	116	0	0	0	-0.65	
+119	OS3	SLES	1	-9.92708	25.623	34.0493	O2L	116	0	0	0	-0.65	
+120	OS4	SLES	1	-11.1008	25.0509	32.0646	O2L	116	0	0	0	-0.65	
+121	C2	SLES	1	-9.78852	22.5753	32.1016	CC32A	117	122	123	124	-0.11	
+122	H2A	SLES	1	-10.8242	22.4111	31.6922	HCA2	121	0	0	0	0.09	
+123	H2B	SLES	1	-9.23156	23.2716	31.4151	HCA2	121	0	0	0	0.09	
+124	C1	SLES	1	-9.01617	21.1751	32.1947	CC32A	121	125	126	127	-0.01	
+125	H1B	SLES	1	-9.51596	20.5154	32.9409	HCA2	124	0	0	0	0.09	
+126	H1A	SLES	1	-7.96133	21.3439	32.514	HCA2	124	0	0	0	0.09	
+127	O1	SLES	1	-8.90421	20.3094	31.0048	OC30A	124	128	0	0	-0.34	
+128	C2	SLES	1	-9.14105	20.9357	29.7264	CC32A	127	129	130	131	-0.01	
+129	H2A	SLES	1	-10.187	21.2832	29.836	HCA2	128	0	0	0	0.09	
+130	H2B	SLES	1	-8.46402	21.8187	29.7629	HCA2	128	0	0	0	0.09	
+131	C1	SLES	1	-8.97665	20.2053	28.3564	CC32A	128	132	133	134	-0.01	
+132	H1B	SLES	1	-9.94367	19.7447	28.0584	HCA2	131	0	0	0	0.09	
+133	H1A	SLES	1	-8.68054	20.9415	27.5825	HCA2	131	0	0	0	0.09	
+134	O1	SLES	1	-8.08119	19.0647	28.1566	OC30A	131	135	0	0	-0.34	
+135	C1	SLES	1	-7.52707	18.938	26.7961	CTL2	134	136	137	138	-0.18	
+136	H11	SLES	1	-8.07329	19.6523	26.1539	HAL2	135	0	0	0	0.09	
+137	H12	SLES	1	-6.49374	19.3132	26.9468	HAL2	135	0	0	0	0.09	
+138	C2	SLES	1	-7.48584	17.5214	26.0976	CTL2	135	139	140	141	-0.18	
+139	H21	SLES	1	-7.95184	16.7687	26.7721	HAL2	138	0	0	0	0.09	
+140	H22	SLES	1	-6.42521	17.228	25.9379	HAL2	138	0	0	0	0.09	
+141	C3	SLES	1	-8.25396	17.5083	24.6875	CTL2	138	142	143	144	-0.18	
+142	H31	SLES	1	-9.23713	17.0033	24.8164	HAL2	141	0	0	0	0.09	
+143	H32	SLES	1	-8.44724	18.5529	24.3716	HAL2	141	0	0	0	0.09	
+144	C4	SLES	1	-7.44133	16.7677	23.5459	CTL2	141	145	146	147	-0.18	
+145	H41	SLES	1	-7.87043	15.7547	23.3983	HAL2	144	0	0	0	0.09	
+146	H42	SLES	1	-6.38471	16.6482	23.8689	HAL2	144	0	0	0	0.09	
+147	C5	SLES	1	-7.47328	17.5555	22.1591	CTL2	144	148	149	150	-0.18	
+148	H51	SLES	1	-8.31369	18.2842	22.1747	HAL2	147	0	0	0	0.09	
+149	H52	SLES	1	-6.5251	18.1292	22.046	HAL2	147	0	0	0	0.09	
+150	C6	SLES	1	-7.64731	16.6034	20.9163	CTL2	147	151	152	153	-0.18	
+151	H61	SLES	1	-8.69051	16.2155	20.8997	HAL2	150	0	0	0	0.09	
+152	H62	SLES	1	-7.48554	17.1926	19.9834	HAL2	150	0	0	0	0.09	
+153	C7	SLES	1	-6.65564	15.3974	20.934	CTL2	150	154	155	156	-0.18	
+154	H71	SLES	1	-7.05721	14.6074	21.6067	HAL2	153	0	0	0	0.09	
+155	H72	SLES	1	-5.67877	15.7355	21.346	HAL2	153	0	0	0	0.09	
+156	C8	SLES	1	-6.42746	14.7917	19.5267	CTL2	153	157	158	159	-0.18	
+157	H81	SLES	1	-7.41224	14.6623	19.0218	HAL2	156	0	0	0	0.09	
+158	H82	SLES	1	-5.81996	15.5008	18.9195	HAL2	156	0	0	0	0.09	
+159	C9	SLES	1	-5.70331	13.4231	19.5818	CTL2	156	160	161	162	-0.18	
+160	H91	SLES	1	-6.29653	12.7236	20.2135	HAL2	159	0	0	0	0.09	
+161	H92	SLES	1	-4.70767	13.5585	20.0612	HAL2	159	0	0	0	0.09	
+162	C10	SLES	1	-5.50789	12.7954	18.1814	CTL2	159	163	164	165	-0.18	
+163	H10	SLES	1	-6.50526	12.6382	17.7109	HAL2	162	0	0	0	0.09	
+164	H10	SLES	1	-4.93381	13.5038	17.5422	HAL2	162	0	0	0	0.09	
+165	C11	SLES	1	-4.75511	11.4396	18.2377	CTL2	162	166	167	168	-0.18	
+166	H11	SLES	1	-5.33666	10.7325	18.8725	HAL2	165	0	0	0	0.09	
+167	H11	SLES	1	-3.76608	11.5985	18.7251	HAL2	165	0	0	0	0.09	
+168	C12	SLES	1	-4.52865	10.7922	16.847	CTL3	165	169	170	171	-0.27	
+169	H12	SLES	1	-5.00853	9.78958	16.8046	HAL3	168	0	0	0	0.09	
+170	H12	SLES	1	-3.44062	10.673	16.6487	HAL3	168	0	0	0	0.09	
+171	H12	SLES	1	-4.96686	11.4288	16.0477	HAL3	168	0	0	0	0.09	
+172	NA	SLES	1	25.8807	18.0046	30.9533	NA	0	0	0	0	1	
+173	S	SLES	1	23.3125	20.2822	29.7014	SL	174	175	176	177	1.33	
+174	OS1	SLES	1	23.5698	18.7328	29.1177	OSL	173	178	0	0	-0.28	
+175	OS2	SLES	1	23.0417	20.1454	31.1175	O2L	173	0	0	0	-0.65	
+176	OS3	SLES	1	24.5556	20.9982	29.5048	O2L	173	0	0	0	-0.65	
+177	OS4	SLES	1	22.2228	20.9963	29.0555	O2L	173	0	0	0	-0.65	
+178	C2	SLES	1	22.4784	18.3468	28.1795	CC32A	174	179	180	181	-0.11	
+179	H2A	SLES	1	21.4732	18.4512	28.6753	HCA2	178	0	0	0	0.09	
+180	H2B	SLES	1	22.5169	19.0302	27.2863	HCA2	178	0	0	0	0.09	
+181	C1	SLES	1	22.6945	16.8306	27.7104	CC32A	178	182	183	184	-0.01	
+182	H1B	SLES	1	22.7452	16.1619	28.6004	HCA2	181	0	0	0	0.09	
+183	H1A	SLES	1	23.6483	16.7421	27.1398	HCA2	181	0	0	0	0.09	
+184	O1	SLES	1	21.6921	16.1698	26.8523	OC30A	181	185	0	0	-0.34	
+185	C2	SLES	1	20.7733	17.0336	26.1505	CC32A	184	186	187	188	-0.01	
+186	H2A	SLES	1	20.2637	17.5487	26.9882	HCA2	185	0	0	0	0.09	
+187	H2B	SLES	1	21.4576	17.7545	25.6491	HCA2	185	0	0	0	0.09	
+188	C1	SLES	1	19.7087	16.5239	25.1287	CC32A	185	189	190	191	-0.01	
+189	H1B	SLES	1	18.7541	16.3099	25.657	HCA2	188	0	0	0	0.09	
+190	H1A	SLES	1	19.5255	17.3095	24.3686	HCA2	188	0	0	0	0.09	
+191	O1	SLES	1	19.8578	15.2845	24.3642	OC30A	188	192	0	0	-0.34	
+192	C1	SLES	1	19.2025	15.284	23.0434	CTL2	191	193	194	195	-0.18	
+193	H11	SLES	1	18.5649	16.1853	22.9956	HAL2	192	0	0	0	0.09	
+194	H12	SLES	1	20.0723	15.4274	22.3695	HAL2	192	0	0	0	0.09	
+195	C2	SLES	1	18.3712	14.0216	22.5835	CTL2	192	196	197	198	-0.18	
+196	H21	SLES	1	18.3688	13.2685	23.403	HAL2	195	0	0	0	0.09	
+197	H22	SLES	1	18.8677	13.5644	21.6997	HAL2	195	0	0	0	0.09	
+198	C3	SLES	1	16.8546	14.3885	22.2044	CTL2	195	199	200	201	-0.18	
+199	H31	SLES	1	16.1864	14.0634	23.0327	HAL2	198	0	0	0	0.09	
+200	H32	SLES	1	16.7629	15.4885	22.1055	HAL2	198	0	0	0	0.09	
+201	C4	SLES	1	16.3708	13.7088	20.8568	CTL2	198	202	203	204	-0.18	
+202	H41	SLES	1	15.7341	12.8337	21.1038	HAL2	201	0	0	0	0.09	
+203	H42	SLES	1	17.2563	13.3402	20.2955	HAL2	201	0	0	0	0.09	
+204	C5	SLES	1	15.5465	14.7083	19.926	CTL2	201	205	206	207	-0.18	
+205	H51	SLES	1	15.1971	15.5692	20.5376	HAL2	204	0	0	0	0.09	
+206	H52	SLES	1	16.2206	15.1037	19.1322	HAL2	204	0	0	0	0.09	
+207	C6	SLES	1	14.2996	14.0266	19.2464	CTL2	204	208	209	210	-0.18	
+208	H61	SLES	1	13.5169	13.8504	20.018	HAL2	207	0	0	0	0.09	
+209	H62	SLES	1	13.8783	14.7217	18.483	HAL2	207	0	0	0	0.09	
+210	C7	SLES	1	14.6515	12.6695	18.5588	CTL2	207	211	212	213	-0.18	
+211	H71	SLES	1	14.68	11.8685	19.3304	HAL2	210	0	0	0	0.09	
+212	H72	SLES	1	15.6641	12.7441	18.1034	HAL2	210	0	0	0	0.09	
+213	C8	SLES	1	13.6322	12.2747	17.4612	CTL2	210	214	215	216	-0.18	
+214	H81	SLES	1	12.5996	12.4191	17.8541	HAL2	213	0	0	0	0.09	
+215	H82	SLES	1	13.7636	12.9477	16.5834	HAL2	213	0	0	0	0.09	
+216	C9	SLES	1	13.7977	10.8045	17.0012	CTL2	213	217	218	219	-0.18	
+217	H91	SLES	1	13.6955	10.134	17.8845	HAL2	216	0	0	0	0.09	
+218	H92	SLES	1	14.8204	10.6681	16.583	HAL2	216	0	0	0	0.09	
+219	C10	SLES	1	12.7567	10.3934	15.9331	CTL2	216	220	221	222	-0.18	
+220	H10	SLES	1	11.7339	10.5075	16.3593	HAL2	219	0	0	0	0.09	
+221	H10	SLES	1	12.8433	11.0774	15.0587	HAL2	219	0	0	0	0.09	
+222	C11	SLES	1	12.9448	8.92997	15.4525	CTL2	219	223	224	225	-0.18	
+223	H11	SLES	1	12.8504	8.24941	16.3294	HAL2	222	0	0	0	0.09	
+224	H11	SLES	1	13.9748	8.81624	15.0438	HAL2	222	0	0	0	0.09	
+225	C12	SLES	1	11.9259	8.49238	14.3685	CTL3	222	226	227	228	-0.27	
+226	H12	SLES	1	11.3349	7.61943	14.7235	HAL3	225	0	0	0	0.09	
+227	H12	SLES	1	12.4558	8.20511	13.4335	HAL3	225	0	0	0	0.09	
+228	H12	SLES	1	11.2253	9.32418	14.1374	HAL3	225	0	0	0	0.09	
+229	NA	SLES	1	31.7862	-18.4893	24.4922	NA	0	0	0	0	1	
+230	S	SLES	1	30.195	-15.6206	26.1012	SL	231	232	233	234	1.33	
+231	OS1	SLES	1	29.8421	-16.1533	24.5523	OSL	230	235	0	0	-0.28	
+232	OS2	SLES	1	29.9438	-16.74	26.9851	O2L	230	0	0	0	-0.65	
+233	OS3	SLES	1	31.6066	-15.298	26.1043	O2L	230	0	0	0	-0.65	
+234	OS4	SLES	1	29.4227	-14.4663	26.532	O2L	230	0	0	0	-0.65	
+235	C2	SLES	1	28.6524	-15.4331	24.0173	CC32A	231	236	237	238	-0.11	
+236	H2A	SLES	1	27.7748	-15.544	24.7136	HCA2	235	0	0	0	0.09	
+237	H2B	SLES	1	28.9079	-14.3412	23.9241	HCA2	235	0	0	0	0.09	
+238	C1	SLES	1	28.2776	-16.0258	22.5771	CC32A	235	239	240	241	-0.01	
+239	H1B	SLES	1	28.1102	-17.125	22.6514	HCA2	238	0	0	0	0.09	
+240	H1A	SLES	1	29.1105	-15.8369	21.8604	HCA2	238	0	0	0	0.09	
+241	O1	SLES	1	27.0721	-15.5509	21.8706	OC30A	238	242	0	0	-0.34	
+242	C2	SLES	1	26.5118	-14.2992	22.32	CC32A	241	243	244	245	-0.01	
+243	H2A	SLES	1	26.2582	-14.5308	23.373	HCA2	242	0	0	0	0.09	
+244	H2B	SLES	1	27.3951	-13.6218	22.3043	HCA2	242	0	0	0	0.09	
+245	C1	SLES	1	25.2983	-13.5942	21.6359	CC32A	242	246	247	248	-0.01	
+246	H1B	SLES	1	24.3516	-13.9318	22.1113	HCA2	245	0	0	0	0.09	
+247	H1A	SLES	1	25.3904	-12.4975	21.7676	HCA2	245	0	0	0	0.09	
+248	O1	SLES	1	24.9527	-13.7787	20.2255	OC30A	245	249	0	0	-0.34	
+249	C1	SLES	1	24.2965	-12.6225	19.588	CTL2	248	250	251	252	-0.18	
+250	H11	SLES	1	24.0346	-11.9118	20.3928	HAL2	249	0	0	0	0.09	
+251	H12	SLES	1	25.1331	-12.1971	18.9962	HAL2	249	0	0	0	0.09	
+252	C2	SLES	1	23.0425	-12.8518	18.6546	CTL2	249	253	254	255	-0.18	
+253	H21	SLES	1	22.7921	-13.9362	18.6404	HAL2	252	0	0	0	0.09	
+254	H22	SLES	1	23.3035	-12.5471	17.6175	HAL2	252	0	0	0	0.09	
+255	C3	SLES	1	21.7553	-12.023	19.1389	CTL2	252	256	257	258	-0.18	
+256	H31	SLES	1	21.0445	-12.7186	19.638	HAL2	255	0	0	0	0.09	
+257	H32	SLES	1	22.0719	-11.2673	19.8851	HAL2	255	0	0	0	0.09	
+258	C4	SLES	1	21.007	-11.2894	17.9497	CTL2	255	259	260	261	-0.18	
+259	H41	SLES	1	20.102	-11.8728	17.68	HAL2	258	0	0	0	0.09	
+260	H42	SLES	1	21.6737	-11.2616	17.0609	HAL2	258	0	0	0	0.09	
+261	C5	SLES	1	20.5763	-9.79906	18.3212	CTL2	258	262	263	264	-0.18	
+262	H51	SLES	1	20.5909	-9.68191	19.4273	HAL2	261	0	0	0	0.09	
+263	H52	SLES	1	21.3197	-9.08905	17.8921	HAL2	261	0	0	0	0.09	
+264	C6	SLES	1	19.1424	-9.42358	17.7879	CTL2	261	265	266	267	-0.18	
+265	H61	SLES	1	18.3782	-9.96227	18.3918	HAL2	264	0	0	0	0.09	
+266	H62	SLES	1	18.9799	-8.32909	17.9261	HAL2	264	0	0	0	0.09	
+267	C7	SLES	1	18.9446	-9.78033	16.2806	CTL2	264	268	269	270	-0.18	
+268	H71	SLES	1	18.7036	-10.8629	16.1927	HAL2	267	0	0	0	0.09	
+269	H72	SLES	1	19.8964	-9.59481	15.7347	HAL2	267	0	0	0	0.09	
+270	C8	SLES	1	17.8129	-8.95735	15.6162	CTL2	267	271	272	273	-0.18	
+271	H81	SLES	1	16.921	-8.95907	16.284	HAL2	270	0	0	0	0.09	
+272	H82	SLES	1	18.1515	-7.90296	15.497	HAL2	270	0	0	0	0.09	
+273	C9	SLES	1	17.4083	-9.51894	14.2301	CTL2	270	274	275	276	-0.18	
+274	H91	SLES	1	17.098	-10.5823	14.3456	HAL2	273	0	0	0	0.09	
+275	H92	SLES	1	18.2931	-9.49085	13.5549	HAL2	273	0	0	0	0.09	
+276	C10	SLES	1	16.2515	-8.72404	13.5794	CTL2	273	277	278	279	-0.18	
+277	H10	SLES	1	15.3588	-8.77159	14.2438	HAL2	276	0	0	0	0.09	
+278	H10	SLES	1	16.5527	-7.65624	13.4838	HAL2	276	0	0	0	0.09	
+279	C11	SLES	1	15.8697	-9.27028	12.178	CTL2	276	280	281	282	-0.18	
+280	H11	SLES	1	15.5627	-10.3363	12.28	HAL2	279	0	0	0	0.09	
+281	H11	SLES	1	16.77	-9.23746	11.5228	HAL2	279	0	0	0	0.09	
+282	C12	SLES	1	14.7231	-8.48356	11.4917	CTL3	279	283	284	285	-0.27	
+283	H12	SLES	1	13.8652	-9.15854	11.2781	HAL3	282	0	0	0	0.09	
+284	H12	SLES	1	15.0759	-8.0443	10.5326	HAL3	282	0	0	0	0.09	
+285	H12	SLES	1	14.3706	-7.65996	12.1501	HAL3	282	0	0	0	0.09	
+286	NA	SLES	1	0.219584	-39.4918	19.8098	NA	0	0	0	0	1	
+287	S	SLES	1	-1.53923	-36.919	21.7171	SL	288	289	290	291	1.33	
+288	OS1	SLES	1	-0.73187	-36.6426	20.2751	OSL	287	292	0	0	-0.28	
+289	OS2	SLES	1	-2.53461	-37.9338	21.4397	O2L	287	0	0	0	-0.65	
+290	OS3	SLES	1	-0.550768	-37.4381	22.6391	O2L	287	0	0	0	-0.65	
+291	OS4	SLES	1	-2.17668	-35.7424	22.286	O2L	287	0	0	0	-0.65	
+292	C2	SLES	1	-1.01378	-35.2652	19.7815	CC32A	288	293	294	295	-0.11	
+293	H2A	SLES	1	-2.12265	-35.0971	19.6851	HCA2	292	0	0	0	0.09	
+294	H2B	SLES	1	-0.596626	-34.528	20.5223	HCA2	292	0	0	0	0.09	
+295	C1	SLES	1	-0.310107	-35.0582	18.3575	CC32A	292	296	297	298	-0.01	
+296	H1B	SLES	1	-0.656154	-35.843	17.646	HCA2	295	0	0	0	0.09	
+297	H1A	SLES	1	0.796874	-35.1349	18.4664	HCA2	295	0	0	0	0.09	
+298	O1	SLES	1	-0.51777	-33.8073	17.6026	OC30A	295	299	0	0	-0.34	
+299	C2	SLES	1	-1.01189	-32.6764	18.3507	CC32A	298	300	301	302	-0.01	
+300	H2A	SLES	1	-1.98621	-33.0561	18.7159	HCA2	299	0	0	0	0.09	
+301	H2B	SLES	1	-0.302342	-32.627	19.2071	HCA2	299	0	0	0	0.09	
+302	C1	SLES	1	-1.20345	-31.2501	17.7455	CC32A	299	303	304	305	-0.01	
+303	H1B	SLES	1	-2.23442	-31.1492	17.3419	HCA2	302	0	0	0	0.09	
+304	H1A	SLES	1	-1.05802	-30.4924	18.5414	HCA2	302	0	0	0	0.09	
+305	O1	SLES	1	-0.43495	-30.7522	16.6035	OC30A	302	306	0	0	-0.34	
+306	C1	SLES	1	-0.216071	-29.2942	16.5874	CTL2	305	307	308	309	-0.18	
+307	H11	SLES	1	-0.859992	-28.8592	17.3731	HAL2	306	0	0	0	0.09	
+308	H12	SLES	1	0.841242	-29.2297	16.9178	HAL2	306	0	0	0	0.09	
+309	C2	SLES	1	-0.406157	-28.4899	15.2408	CTL2	306	310	311	312	-0.18	
+310	H21	SLES	1	-0.740414	-29.1896	14.4424	HAL2	309	0	0	0	0.09	
+311	H22	SLES	1	0.573502	-28.0627	14.9336	HAL2	309	0	0	0	0.09	
+312	C3	SLES	1	-1.4782	-27.3025	15.3795	CTL2	309	313	314	315	-0.18	
+313	H31	SLES	1	-2.4287	-27.6152	14.8926	HAL2	312	0	0	0	0.09	
+314	H32	SLES	1	-1.68779	-27.1286	16.4538	HAL2	312	0	0	0	0.09	
+315	C4	SLES	1	-0.987643	-25.9449	14.7249	CTL2	312	316	317	318	-0.18	
+316	H41	SLES	1	-1.48817	-25.818	13.7423	HAL2	315	0	0	0	0.09	
+317	H42	SLES	1	0.107819	-26.0008	14.5464	HAL2	315	0	0	0	0.09	
+318	C5	SLES	1	-1.29973	-24.6746	15.638	CTL2	315	319	320	321	-0.18	
+319	H51	SLES	1	-2.07729	-24.9469	16.3854	HAL2	318	0	0	0	0.09	
+320	H52	SLES	1	-0.376264	-24.391	16.1927	HAL2	318	0	0	0	0.09	
+321	C6	SLES	1	-1.80173	-23.4321	14.81	CTL2	318	322	323	324	-0.18	
+322	H61	SLES	1	-2.83837	-23.6277	14.4548	HAL2	321	0	0	0	0.09	
+323	H62	SLES	1	-1.83067	-22.5397	15.478	HAL2	321	0	0	0	0.09	
+324	C7	SLES	1	-0.892806	-23.117	13.58	CTL2	321	325	326	327	-0.18	
+325	H71	SLES	1	-1.16669	-23.7967	12.743	HAL2	324	0	0	0	0.09	
+326	H72	SLES	1	0.168034	-23.3158	13.851	HAL2	324	0	0	0	0.09	
+327	C8	SLES	1	-1.02489	-21.6499	13.1006	CTL2	324	328	329	330	-0.18	
+328	H81	SLES	1	-2.10461	-21.3804	13.0462	HAL2	327	0	0	0	0.09	
+329	H82	SLES	1	-0.539742	-20.9787	13.8454	HAL2	327	0	0	0	0.09	
+330	C9	SLES	1	-0.375283	-21.42	11.713	CTL2	327	331	332	333	-0.18	
+331	H91	SLES	1	-0.840438	-22.1125	10.9751	HAL2	330	0	0	0	0.09	
+332	H92	SLES	1	0.709429	-21.6629	11.7755	HAL2	330	0	0	0	0.09	
+333	C10	SLES	1	-0.538696	-19.9655	11.212	CTL2	330	334	335	336	-0.18	
+334	H10	SLES	1	-1.62408	-19.7299	11.1271	HAL2	333	0	0	0	0.09	
+335	H10	SLES	1	-0.0934228	-19.271	11.96	HAL2	333	0	0	0	0.09	
+336	C11	SLES	1	0.13965	-19.7312	9.83616	CTL2	333	337	338	339	-0.18	
+337	H11	SLES	1	-0.313838	-20.4232	9.09011	HAL2	336	0	0	0	0.09	
+338	H11	SLES	1	1.22091	-19.9852	9.92146	HAL2	336	0	0	0	0.09	
+339	C12	SLES	1	0.0076712	-18.2771	9.31383	CTL3	336	340	341	342	-0.27	
+340	H12	SLES	1	-0.517453	-18.2648	8.3333	HAL3	339	0	0	0	0.09	
+341	H12	SLES	1	1.01358	-17.8207	9.18291	HAL3	339	0	0	0	0.09	
+342	H12	SLES	1	-0.571268	-17.6583	10.0336	HAL3	339	0	0	0	0.09	
+343	NA	SLES	1	-34.8873	-21.0097	17.1332	NA	0	0	0	0	1	
+344	S	SLES	1	-35.5025	-17.4687	16.4752	SL	345	346	347	348	1.33	
+345	OS1	SLES	1	-34.0284	-18.2318	16.2471	OSL	344	349	0	0	-0.28	
+346	OS2	SLES	1	-36.4616	-18.1799	15.6556	O2L	344	0	0	0	-0.65	
+347	OS3	SLES	1	-35.8308	-17.637	17.8754	O2L	344	0	0	0	-0.65	
+348	OS4	SLES	1	-35.5091	-16.0557	16.132	O2L	344	0	0	0	-0.65	
+349	C2	SLES	1	-33.0798	-17.3227	15.5442	CC32A	345	350	351	352	-0.11	
+350	H2A	SLES	1	-33.5227	-16.9588	14.5754	HCA2	349	0	0	0	0.09	
+351	H2B	SLES	1	-32.8764	-16.4367	16.2074	HCA2	349	0	0	0	0.09	
+352	C1	SLES	1	-31.713	-18.1055	15.2529	CC32A	349	353	354	355	-0.01	
+353	H1B	SLES	1	-31.9234	-19.0319	14.6703	HCA2	352	0	0	0	0.09	
+354	H1A	SLES	1	-31.2255	-18.389	16.2147	HCA2	352	0	0	0	0.09	
+355	O1	SLES	1	-30.6389	-17.458	14.4751	OC30A	352	356	0	0	-0.34	
+356	C2	SLES	1	-30.7036	-16.0212	14.3573	CC32A	355	357	358	359	-0.01	
+357	H2A	SLES	1	-31.6731	-15.8809	13.8402	HCA2	356	0	0	0	0.09	
+358	H2B	SLES	1	-30.8123	-15.6984	15.4171	HCA2	356	0	0	0	0.09	
+359	C1	SLES	1	-29.6099	-15.1561	13.6553	CC32A	356	360	361	362	-0.01	
+360	H1B	SLES	1	-29.863	-15.0319	12.5798	HCA2	359	0	0	0	0.09	
+361	H1A	SLES	1	-29.575	-14.1549	14.1297	HCA2	359	0	0	0	0.09	
+362	O1	SLES	1	-28.2105	-15.5695	13.5396	OC30A	359	363	0	0	-0.34	
+363	C1	SLES	1	-27.2348	-14.4646	13.5046	CTL2	362	364	365	366	-0.18	
+364	H11	SLES	1	-27.8079	-13.5274	13.3845	HAL2	363	0	0	0	0.09	
+365	H12	SLES	1	-26.827	-14.5024	14.5359	HAL2	363	0	0	0	0.09	
+366	C2	SLES	1	-26.051	-14.4997	12.4589	CTL2	363	367	368	369	-0.18	
+367	H21	SLES	1	-26.1527	-15.4079	11.8235	HAL2	366	0	0	0	0.09	
+368	H22	SLES	1	-25.0863	-14.5719	13.0074	HAL2	366	0	0	0	0.09	
+369	C3	SLES	1	-26.0246	-13.2005	11.5157	CTL2	366	370	371	372	-0.18	
+370	H31	SLES	1	-26.4239	-13.4734	10.5135	HAL2	369	0	0	0	0.09	
+371	H32	SLES	1	-26.6902	-12.4268	11.9476	HAL2	369	0	0	0	0.09	
+372	C4	SLES	1	-24.5721	-12.5904	11.3416	CTL2	369	373	374	375	-0.18	
+373	H41	SLES	1	-24.1711	-12.8931	10.3518	HAL2	372	0	0	0	0.09	
+374	H42	SLES	1	-23.9039	-13.0097	12.1244	HAL2	372	0	0	0	0.09	
+375	C5	SLES	1	-24.5577	-10.9987	11.4464	CTL2	372	376	377	378	-0.18	
+376	H51	SLES	1	-25.5909	-10.6154	11.2944	HAL2	375	0	0	0	0.09	
+377	H52	SLES	1	-24.2312	-10.7055	12.4703	HAL2	375	0	0	0	0.09	
+378	C6	SLES	1	-23.6032	-10.3227	10.3912	CTL2	375	379	380	381	-0.18	
+379	H61	SLES	1	-24.061	-10.4087	9.38028	HAL2	378	0	0	0	0.09	
+380	H62	SLES	1	-23.5063	-9.23843	10.6329	HAL2	378	0	0	0	0.09	
+381	C7	SLES	1	-22.1806	-10.9659	10.3624	CTL2	378	382	383	384	-0.18	
+382	H71	SLES	1	-22.2146	-11.8943	9.75023	HAL2	381	0	0	0	0.09	
+383	H72	SLES	1	-21.8876	-11.248	11.3982	HAL2	381	0	0	0	0.09	
+384	C8	SLES	1	-21.1076	-10.0153	9.77552	CTL2	381	385	386	387	-0.18	
+385	H81	SLES	1	-21.5013	-9.55458	8.84058	HAL2	384	0	0	0	0.09	
+386	H82	SLES	1	-20.9082	-9.19726	10.5047	HAL2	384	0	0	0	0.09	
+387	C9	SLES	1	-19.7788	-10.7463	9.45884	CTL2	384	388	389	390	-0.18	
+388	H91	SLES	1	-19.9839	-11.5827	8.75261	HAL2	387	0	0	0	0.09	
+389	H92	SLES	1	-19.3717	-11.1825	10.3988	HAL2	387	0	0	0	0.09	
+390	C10	SLES	1	-18.7169	-9.80944	8.83599	CTL2	387	391	392	393	-0.18	
+391	H10	SLES	1	-19.1149	-9.39101	7.88348	HAL2	390	0	0	0	0.09	
+392	H10	SLES	1	-18.5275	-8.96095	9.53186	HAL2	390	0	0	0	0.09	
+393	C11	SLES	1	-17.3772	-10.5378	8.5486	CTL2	390	394	395	396	-0.18	
+394	H11	SLES	1	-17.5707	-11.3812	7.84692	HAL2	393	0	0	0	0.09	
+395	H11	SLES	1	-16.9923	-10.9698	9.50057	HAL2	393	0	0	0	0.09	
+396	C12	SLES	1	-16.2855	-9.62083	7.93865	CTL3	393	397	398	399	-0.27	
+397	H12	SLES	1	-15.9658	-10.0081	6.94612	HAL3	396	0	0	0	0.09	
+398	H12	SLES	1	-15.3969	-9.58084	8.60655	HAL3	396	0	0	0	0.09	
+399	H12	SLES	1	-16.6765	-8.58839	7.80693	HAL3	396	0	0	0	0.09	
+400	NA	SLES	1	-36.2046	20.8507	14.372	NA	0	0	0	0	1	
+401	S	SLES	1	-35.0513	22.0228	11.1091	SL	402	403	404	405	1.33	
+402	OS1	SLES	1	-34.2586	20.8747	12.0369	OSL	401	406	0	0	-0.28	
+403	OS2	SLES	1	-36.3865	21.5111	10.8791	O2L	401	0	0	0	-0.65	
+404	OS3	SLES	1	-35.1162	23.2209	11.9197	O2L	401	0	0	0	-0.65	
+405	OS4	SLES	1	-34.4088	22.3193	9.83875	O2L	401	0	0	0	-0.65	
+406	C2	SLES	1	-33.152	20.2541	11.2556	CC32A	402	407	408	409	-0.11	
+407	H2A	SLES	1	-33.5399	19.8243	10.2903	HCA2	406	0	0	0	0.09	
+408	H2B	SLES	1	-32.3911	21.0491	11.0207	HCA2	406	0	0	0	0.09	
+409	C1	SLES	1	-32.4722	19.0955	12.1282	CC32A	406	410	411	412	-0.01	
+410	H1B	SLES	1	-33.2425	18.3519	12.4369	HCA2	409	0	0	0	0.09	
+411	H1A	SLES	1	-32.0075	19.5323	13.0429	HCA2	409	0	0	0	0.09	
+412	O1	SLES	1	-31.4098	18.2539	11.5443	OC30A	409	413	0	0	-0.34	
+413	C2	SLES	1	-30.7562	18.766	10.364	CC32A	412	414	415	416	-0.01	
+414	H2A	SLES	1	-31.6023	18.8427	9.65322	HCA2	413	0	0	0	0.09	
+415	H2B	SLES	1	-30.4593	19.7912	10.6802	HCA2	413	0	0	0	0.09	
+416	C1	SLES	1	-29.5508	18.0635	9.66351	CC32A	413	417	418	419	-0.01	
+417	H1B	SLES	1	-29.925	17.3671	8.88179	HCA2	416	0	0	0	0.09	
+418	H1A	SLES	1	-28.9114	18.8293	9.18032	HCA2	416	0	0	0	0.09	
+419	O1	SLES	1	-28.6184	17.1791	10.3646	OC30A	416	420	0	0	-0.34	
+420	C1	SLES	1	-27.2487	17.1589	9.81914	CTL2	419	421	422	423	-0.18	
+421	H11	SLES	1	-27.2744	17.6957	8.85358	HAL2	420	0	0	0	0.09	
+422	H12	SLES	1	-26.7107	17.7853	10.5603	HAL2	420	0	0	0	0.09	
+423	C2	SLES	1	-26.4992	15.7797	9.63911	CTL2	420	424	425	426	-0.18	
+424	H21	SLES	1	-27.1808	14.9526	9.93934	HAL2	423	0	0	0	0.09	
+425	H22	SLES	1	-25.6159	15.7576	10.3142	HAL2	423	0	0	0	0.09	
+426	C3	SLES	1	-26.0135	15.5362	8.12808	CTL2	423	427	428	429	-0.18	
+427	H31	SLES	1	-26.6967	14.8043	7.64247	HAL2	426	0	0	0	0.09	
+428	H32	SLES	1	-26.0835	16.4899	7.56792	HAL2	426	0	0	0	0.09	
+429	C4	SLES	1	-24.5275	14.9927	8.03466	CTL2	426	430	431	432	-0.18	
+430	H41	SLES	1	-24.5558	13.9008	7.83692	HAL2	429	0	0	0	0.09	
+431	H42	SLES	1	-24.0191	15.1509	9.01009	HAL2	429	0	0	0	0.09	
+432	C5	SLES	1	-23.6822	15.7096	6.88739	CTL2	429	433	434	435	-0.18	
+433	H51	SLES	1	-24.3807	16.2041	6.17682	HAL2	432	0	0	0	0.09	
+434	H52	SLES	1	-23.0448	16.4996	7.34636	HAL2	432	0	0	0	0.09	
+435	C6	SLES	1	-22.7635	14.7111	6.08708	CTL2	432	436	437	438	-0.18	
+436	H61	SLES	1	-23.4021	14.0735	5.43539	HAL2	435	0	0	0	0.09	
+437	H62	SLES	1	-22.0791	15.2966	5.42955	HAL2	435	0	0	0	0.09	
+438	C7	SLES	1	-21.9107	13.7935	7.01927	CTL2	435	439	440	441	-0.18	
+439	H71	SLES	1	-22.5412	12.9464	7.36982	HAL2	438	0	0	0	0.09	
+440	H72	SLES	1	-21.5921	14.3768	7.91171	HAL2	438	0	0	0	0.09	
+441	C8	SLES	1	-20.6546	13.2266	6.31186	CTL2	438	442	443	444	-0.18	
+442	H81	SLES	1	-20.9451	12.8407	5.30782	HAL2	441	0	0	0	0.09	
+443	H82	SLES	1	-19.9178	14.0488	6.16454	HAL2	441	0	0	0	0.09	
+444	C9	SLES	1	-19.9855	12.0856	7.11848	CTL2	441	445	446	447	-0.18	
+445	H91	SLES	1	-20.7315	11.2769	7.29086	HAL2	444	0	0	0	0.09	
+446	H92	SLES	1	-19.6704	12.4794	8.11103	HAL2	444	0	0	0	0.09	
+447	C10	SLES	1	-18.7532	11.4894	6.39775	CTL2	444	448	449	450	-0.18	
+448	H10	SLES	1	-19.0725	11.0744	5.4146	HAL2	447	0	0	0	0.09	
+449	H10	SLES	1	-18.0162	12.3017	6.20525	HAL2	447	0	0	0	0.09	
+450	C11	SLES	1	-18.0674	10.368	7.2224	CTL2	447	451	452	453	-0.18	
+451	H11	SLES	1	-18.8065	9.55495	7.4064	HAL2	450	0	0	0	0.09	
+452	H11	SLES	1	-17.7662	10.7831	8.21128	HAL2	450	0	0	0	0.09	
+453	C12	SLES	1	-16.8178	9.76087	6.53362	CTL3	450	454	455	456	-0.27	
+454	H12	SLES	1	-16.9574	8.66913	6.3725	HAL3	453	0	0	0	0.09	
+455	H12	SLES	1	-15.9155	9.91326	7.1661	HAL3	453	0	0	0	0.09	
+456	H12	SLES	1	-16.6454	10.2453	5.54785	HAL3	453	0	0	0	0.09	
+457	NA	SLES	1	0.8224	43.1403	9.50385	NA	0	0	0	0	1	
+458	S	SLES	1	-0.883646	42.376	6.36447	SL	459	460	461	462	1.33	
+459	OS1	SLES	1	-0.118056	41.2383	7.32719	OSL	458	463	0	0	-0.28	
+460	OS2	SLES	1	-1.88559	43.0081	7.19757	O2L	458	0	0	0	-0.65	
+461	OS3	SLES	1	0.131235	43.3412	5.99702	O2L	458	0	0	0	-0.65	
+462	OS4	SLES	1	-1.50569	41.8323	5.16783	O2L	458	0	0	0	-0.65	
+463	C2	SLES	1	-0.415238	39.863	6.83661	CC32A	459	464	465	466	-0.11	
+464	H2A	SLES	1	-1.52658	39.6925	6.78169	HCA2	463	0	0	0	0.09	
+465	H2B	SLES	1	0.0222038	39.7491	5.80612	HCA2	463	0	0	0	0.09	
+466	C1	SLES	1	0.247277	38.7924	7.82694	CC32A	463	467	468	469	-0.01	
+467	H1B	SLES	1	-0.118209	38.9604	8.86617	HCA2	466	0	0	0	0.09	
+468	H1A	SLES	1	1.35699	38.8998	7.81461	HCA2	466	0	0	0	0.09	
+469	O1	SLES	1	0.0169625	37.3494	7.62047	OC30A	466	470	0	0	-0.34	
+470	C2	SLES	1	-0.456655	36.9515	6.31666	CC32A	469	471	472	473	-0.01	
+471	H2A	SLES	1	-1.41979	37.4946	6.25128	HCA2	470	0	0	0	0.09	
+472	H2B	SLES	1	0.277017	37.4391	5.63599	HCA2	470	0	0	0	0.09	
+473	C1	SLES	1	-0.666757	35.4663	5.88379	CC32A	470	474	475	476	-0.01	
+474	H1B	SLES	1	-1.70893	35.1531	6.11138	HCA2	473	0	0	0	0.09	
+475	H1A	SLES	1	-0.499374	35.3763	4.79178	HCA2	473	0	0	0	0.09	
+476	O1	SLES	1	0.0683415	34.3461	6.47333	OC30A	473	477	0	0	-0.34	
+477	C1	SLES	1	0.2853	33.1995	5.57207	CTL2	476	478	479	480	-0.18	
+478	H11	SLES	1	-0.336328	33.3685	4.67419	HAL2	477	0	0	0	0.09	
+479	H12	SLES	1	1.35156	33.3377	5.29774	HAL2	477	0	0	0	0.09	
+480	C2	SLES	1	0.0560771	31.7305	6.10672	CTL2	477	481	482	483	-0.18	
+481	H21	SLES	1	-0.300189	31.7775	7.16013	HAL2	480	0	0	0	0.09	
+482	H22	SLES	1	1.02616	31.187	6.09726	HAL2	480	0	0	0	0.09	
+483	C3	SLES	1	-1.01268	30.9158	5.22784	CTL2	480	484	485	486	-0.18	
+484	H31	SLES	1	-1.9764	30.8698	5.78229	HAL2	483	0	0	0	0.09	
+485	H32	SLES	1	-1.19167	31.4611	4.2798	HAL2	483	0	0	0	0.09	
+486	C4	SLES	1	-0.542299	29.4401	4.89142	CTL2	483	487	488	489	-0.18	
+487	H41	SLES	1	-1.07081	28.7321	5.56347	HAL2	486	0	0	0	0.09	
+488	H42	SLES	1	0.54767	29.3505	5.08885	HAL2	486	0	0	0	0.09	
+489	C5	SLES	1	-0.829373	29.0343	3.3756	CTL2	486	490	491	492	-0.18	
+490	H51	SLES	1	-1.58502	29.731	2.95007	HAL2	489	0	0	0	0.09	
+491	H52	SLES	1	0.109291	29.1461	2.78623	HAL2	489	0	0	0	0.09	
+492	C6	SLES	1	-1.35599	27.5573	3.22481	CTL2	489	493	494	495	-0.18	
+493	H61	SLES	1	-2.40217	27.5049	3.60142	HAL2	492	0	0	0	0.09	
+494	H62	SLES	1	-1.36667	27.2854	2.14343	HAL2	492	0	0	0	0.09	
+495	C7	SLES	1	-0.482857	26.5211	4.0008	CTL2	492	496	497	498	-0.18	
+496	H71	SLES	1	-0.779901	26.5271	5.07295	HAL2	495	0	0	0	0.09	
+497	H72	SLES	1	0.585475	26.8263	3.93862	HAL2	495	0	0	0	0.09	
+498	C8	SLES	1	-0.629961	25.0824	3.44593	CTL2	495	499	500	501	-0.18	
+499	H81	SLES	1	-1.71104	24.859	3.29506	HAL2	498	0	0	0	0.09	
+500	H82	SLES	1	-0.124369	25.0209	2.45536	HAL2	498	0	0	0	0.09	
+501	C9	SLES	1	-0.020463	24.0179	4.39239	CTL2	498	502	503	504	-0.18	
+502	H91	SLES	1	-0.505851	24.0998	5.39141	HAL2	501	0	0	0	0.09	
+503	H92	SLES	1	1.06582	24.2256	4.52034	HAL2	501	0	0	0	0.09	
+504	C10	SLES	1	-0.199487	22.5759	3.86154	CTL2	501	505	506	507	-0.18	
+505	H10	SLES	1	-1.28707	22.3597	3.75559	HAL2	504	0	0	0	0.09	
+506	H10	SLES	1	0.266314	22.4992	2.85299	HAL2	504	0	0	0	0.09	
+507	C11	SLES	1	0.439068	21.5149	4.79667	CTL2	504	508	509	510	-0.18	
+508	H11	SLES	1	-0.0348915	21.591	5.802	HAL2	507	0	0	0	0.09	
+509	H11	SLES	1	1.52256	21.7456	4.91384	HAL2	507	0	0	0	0.09	
+510	C12	SLES	1	0.290858	20.0591	4.28333	CTL3	507	511	512	513	-0.27	
+511	H12	SLES	1	-0.262067	19.442	5.02547	HAL3	510	0	0	0	0.09	
+512	H12	SLES	1	1.29219	19.6034	4.11913	HAL3	510	0	0	0	0.09	
+513	H12	SLES	1	-0.267871	20.0426	3.32225	HAL3	510	0	0	0	0.09	
+514	NA	SLES	1	38.1359	22.1641	2.54621	NA	0	0	0	0	1	
+515	S	SLES	1	35.2067	24.3349	2.30529	SL	516	517	518	519	1.33	
+516	OS1	SLES	1	35.1531	22.6616	2.23722	OSL	515	520	0	0	-0.28	
+517	OS2	SLES	1	35.8271	24.6725	3.56964	O2L	515	0	0	0	-0.65	
+518	OS3	SLES	1	36.0574	24.7554	1.21169	O2L	515	0	0	0	-0.65	
+519	OS4	SLES	1	33.9097	24.9841	2.20104	O2L	515	0	0	0	-0.65	
+520	C2	SLES	1	33.741	22.1881	2.28131	CC32A	516	521	522	523	-0.11	
+521	H2A	SLES	1	33.2149	22.5921	3.19084	HCA2	520	0	0	0	0.09	
+522	H2B	SLES	1	33.2114	22.5578	1.35986	HCA2	520	0	0	0	0.09	
+523	C1	SLES	1	33.7197	20.5867	2.31166	CC32A	520	524	525	526	-0.01	
+524	H1B	SLES	1	34.3186	20.2159	3.17512	HCA2	523	0	0	0	0.09	
+525	H1A	SLES	1	34.1594	20.1834	1.36979	HCA2	523	0	0	0	0.09	
+526	O1	SLES	1	32.4408	19.8648	2.45705	OC30A	523	527	0	0	-0.34	
+527	C2	SLES	1	31.2412	20.6114	2.16364	CC32A	526	528	529	530	-0.01	
+528	H2A	SLES	1	31.2946	21.4268	2.91135	HCA2	527	0	0	0	0.09	
+529	H2B	SLES	1	31.4613	21.0327	1.15699	HCA2	527	0	0	0	0.09	
+530	C1	SLES	1	29.808	19.9923	2.17098	CC32A	527	531	532	533	-0.01	
+531	H1B	SLES	1	29.3587	20.0984	3.18236	HCA2	530	0	0	0	0.09	
+532	H1A	SLES	1	29.1722	20.5328	1.44146	HCA2	530	0	0	0	0.09	
+533	O1	SLES	1	29.5445	18.5735	1.92498	OC30A	530	534	0	0	-0.34	
+534	C1	SLES	1	28.2395	18.2802	1.30471	CTL2	533	535	536	537	-0.18	
+535	H11	SLES	1	27.6491	19.214	1.33057	HAL2	534	0	0	0	0.09	
+536	H12	SLES	1	28.5385	18.0773	0.255563	HAL2	534	0	0	0	0.09	
+537	C2	SLES	1	27.3644	17.0844	1.85294	CTL2	534	538	539	540	-0.18	
+538	H21	SLES	1	27.8835	16.6213	2.72178	HAL2	537	0	0	0	0.09	
+539	H22	SLES	1	27.2702	16.3117	1.05877	HAL2	537	0	0	0	0.09	
+540	C3	SLES	1	25.8977	17.5535	2.30794	CTL2	537	541	542	543	-0.18	
+541	H31	SLES	1	25.8618	17.6001	3.41917	HAL2	540	0	0	0	0.09	
+542	H32	SLES	1	25.7076	18.5736	1.91864	HAL2	540	0	0	0	0.09	
+543	C4	SLES	1	24.7511	16.5859	1.79674	CTL2	540	544	545	546	-0.18	
+544	H41	SLES	1	24.4281	15.9359	2.63654	HAL2	543	0	0	0	0.09	
+545	H42	SLES	1	25.1559	15.9324	0.99417	HAL2	543	0	0	0	0.09	
+546	C5	SLES	1	23.4861	17.377	1.23211	CTL2	543	547	548	549	-0.18	
+547	H51	SLES	1	23.5179	18.4251	1.60336	HAL2	546	0	0	0	0.09	
+548	H52	SLES	1	23.5433	17.406	0.119987	HAL2	546	0	0	0	0.09	
+549	C6	SLES	1	22.1157	16.727	1.65768	CTL2	546	550	551	552	-0.18	
+550	H61	SLES	1	21.9463	16.9147	2.74172	HAL2	549	0	0	0	0.09	
+551	H62	SLES	1	21.2905	17.2186	1.09135	HAL2	549	0	0	0	0.09	
+552	C7	SLES	1	22.0674	15.1888	1.39349	CTL2	549	553	554	555	-0.18	
+553	H71	SLES	1	22.5859	14.6614	2.22468	HAL2	552	0	0	0	0.09	
+554	H72	SLES	1	22.6137	14.9641	0.450392	HAL2	552	0	0	0	0.09	
+555	C8	SLES	1	20.6203	14.648	1.27966	CTL2	552	556	557	558	-0.18	
+556	H81	SLES	1	20.0097	15.0631	2.11406	HAL2	555	0	0	0	0.09	
+557	H82	SLES	1	20.1754	14.9981	0.320417	HAL2	555	0	0	0	0.09	
+558	C9	SLES	1	20.5611	13.1007	1.33036	CTL2	555	559	560	561	-0.18	
+559	H91	SLES	1	21.0328	12.75	2.27634	HAL2	558	0	0	0	0.09	
+560	H92	SLES	1	21.1485	12.687	0.479856	HAL2	558	0	0	0	0.09	
+561	C10	SLES	1	19.1146	12.5568	1.25649	CTL2	558	562	563	564	-0.18	
+562	H10	SLES	1	18.533	12.9519	2.12042	HAL2	561	0	0	0	0.09	
+563	H10	SLES	1	18.6349	12.9252	0.321518	HAL2	561	0	0	0	0.09	
+564	C11	SLES	1	19.0611	11.0061	1.27652	CTL2	561	565	566	567	-0.18	
+565	H11	SLES	1	19.5359	10.6429	2.21661	HAL2	564	0	0	0	0.09	
+566	H11	SLES	1	19.6588	10.6155	0.421467	HAL2	564	0	0	0	0.09	
+567	C12	SLES	1	17.6246	10.4291	1.18694	CTL3	564	568	569	570	-0.27	
+568	H12	SLES	1	17.4018	9.80621	2.08123	HAL3	567	0	0	0	0.09	
+569	H12	SLES	1	17.5184	9.79585	0.278593	HAL3	567	0	0	0	0.09	
+570	H12	SLES	1	16.8793	11.2524	1.13403	HAL3	567	0	0	0	0.09	
+571	NA	SLES	1	39.7082	-18.8357	-4.53388	NA	0	0	0	0	1	
+572	S	SLES	1	39.4996	-16.5509	-1.69013	SL	573	574	575	576	1.33	
+573	OS1	SLES	1	38.2605	-16.8126	-2.78709	OSL	572	577	0	0	-0.28	
+574	OS2	SLES	1	39.8177	-17.8426	-1.11752	O2L	572	0	0	0	-0.65	
+575	OS3	SLES	1	40.6242	-16.064	-2.46142	O2L	572	0	0	0	-0.65	
+576	OS4	SLES	1	39.1788	-15.6058	-0.632654	O2L	572	0	0	0	-0.65	
+577	C2	SLES	1	37.0086	-16.1542	-2.31842	CC32A	573	578	579	580	-0.11	
+578	H2A	SLES	1	36.739	-16.5049	-1.28327	HCA2	577	0	0	0	0.09	
+579	H2B	SLES	1	37.1777	-15.042	-2.29381	HCA2	577	0	0	0	0.09	
+580	C1	SLES	1	35.8174	-16.4981	-3.33258	CC32A	577	581	582	583	-0.01	
+581	H1B	SLES	1	35.7062	-17.6029	-3.42622	HCA2	580	0	0	0	0.09	
+582	H1A	SLES	1	36.0409	-16.0729	-4.33878	HCA2	580	0	0	0	0.09	
+583	O1	SLES	1	34.4426	-16.047	-3.04187	OC30A	580	584	0	0	-0.34	
+584	C2	SLES	1	34.3027	-14.9847	-2.07521	CC32A	583	585	586	587	-0.01	
+585	H2A	SLES	1	34.7421	-15.4454	-1.16882	HCA2	584	0	0	0	0.09	
+586	H2B	SLES	1	35.0061	-14.2138	-2.46275	HCA2	584	0	0	0	0.09	
+587	C1	SLES	1	32.9405	-14.3152	-1.70996	CC32A	584	588	589	590	-0.01	
+588	H1B	SLES	1	32.476	-14.8522	-0.85442	HCA2	587	0	0	0	0.09	
+589	H1A	SLES	1	33.1182	-13.2619	-1.41381	HCA2	587	0	0	0	0.09	
+590	O1	SLES	1	31.7995	-14.2638	-2.62564	OC30A	587	591	0	0	-0.34	
+591	C1	SLES	1	30.9162	-13.0955	-2.45613	CTL2	590	592	593	594	-0.18	
+592	H11	SLES	1	31.2178	-12.592	-1.51983	HAL2	591	0	0	0	0.09	
+593	H12	SLES	1	31.2243	-12.464	-3.31491	HAL2	591	0	0	0	0.09	
+594	C2	SLES	1	29.3486	-13.292	-2.47121	CTL2	591	595	596	597	-0.18	
+595	H21	SLES	1	29.118	-14.3755	-2.57943	HAL2	594	0	0	0	0.09	
+596	H22	SLES	1	28.9264	-12.7623	-3.35316	HAL2	594	0	0	0	0.09	
+597	C3	SLES	1	28.6463	-12.7373	-1.13795	CTL2	594	598	599	600	-0.18	
+598	H31	SLES	1	28.3748	-13.5985	-0.487544	HAL2	597	0	0	0	0.09	
+599	H32	SLES	1	29.3702	-12.1075	-0.583437	HAL2	597	0	0	0	0.09	
+600	C4	SLES	1	27.3429	-11.8849	-1.43262	CTL2	597	601	602	603	-0.18	
+601	H41	SLES	1	26.4496	-12.5116	-1.2292	HAL2	600	0	0	0	0.09	
+602	H42	SLES	1	27.3261	-11.6036	-2.50763	HAL2	600	0	0	0	0.09	
+603	C5	SLES	1	27.263	-10.5592	-0.548863	CTL2	600	604	605	606	-0.18	
+604	H51	SLES	1	27.9546	-10.6578	0.316901	HAL2	603	0	0	0	0.09	
+605	H52	SLES	1	27.6035	-9.69362	-1.16187	HAL2	603	0	0	0	0.09	
+606	C6	SLES	1	25.8117	-10.2666	-0.0110433	CTL2	603	607	608	609	-0.18	
+607	H61	SLES	1	25.5656	-11.002	0.787615	HAL2	606	0	0	0	0.09	
+608	H62	SLES	1	25.7921	-9.24815	0.442534	HAL2	606	0	0	0	0.09	
+609	C7	SLES	1	24.7244	-10.3461	-1.12897	CTL2	606	610	611	612	-0.18	
+610	H71	SLES	1	24.4561	-11.4123	-1.299	HAL2	609	0	0	0	0.09	
+611	H72	SLES	1	25.1463	-9.94272	-2.07638	HAL2	609	0	0	0	0.09	
+612	C8	SLES	1	23.4413	-9.55539	-0.770852	CTL2	609	613	614	615	-0.18	
+613	H81	SLES	1	23.1455	-9.79611	0.276013	HAL2	612	0	0	0	0.09	
+614	H82	SLES	1	23.6594	-8.46442	-0.824631	HAL2	612	0	0	0	0.09	
+615	C9	SLES	1	22.2604	-9.88308	-1.71863	CTL2	612	616	617	618	-0.18	
+616	H91	SLES	1	22.0624	-10.9786	-1.68669	HAL2	615	0	0	0	0.09	
+617	H92	SLES	1	22.5468	-9.61612	-2.76086	HAL2	615	0	0	0	0.09	
+618	C10	SLES	1	20.9654	-9.12547	-1.3413	CTL2	615	619	620	621	-0.18	
+619	H10	SLES	1	20.6657	-9.41025	-0.306953	HAL2	618	0	0	0	0.09	
+620	H10	SLES	1	21.1685	-8.03063	-1.35146	HAL2	618	0	0	0	0.09	
+621	C11	SLES	1	19.7934	-9.43247	-2.3109	CTL2	618	622	623	624	-0.18	
+622	H11	SLES	1	19.5896	-10.5276	-2.29198	HAL2	621	0	0	0	0.09	
+623	H11	SLES	1	20.1043	-9.16287	-3.34608	HAL2	621	0	0	0	0.09	
+624	C12	SLES	1	18.4844	-8.67466	-1.9689	CTL3	621	625	626	627	-0.27	
+625	H12	SLES	1	17.6607	-9.39566	-1.77177	HAL3	624	0	0	0	0.09	
+626	H12	SLES	1	18.1856	-8.01787	-2.81546	HAL3	624	0	0	0	0.09	
+627	H12	SLES	1	18.6273	-8.04398	-1.06448	HAL3	624	0	0	0	0.09	
+628	NA	SLES	1	7.9743	-42.3663	-9.67424	NA	0	0	0	0	1	
+629	S	SLES	1	6.63316	-41.8709	-6.31174	SL	630	631	632	633	1.33	
+630	OS1	SLES	1	7.00635	-40.6304	-7.37432	OSL	629	634	0	0	-0.28	
+631	OS2	SLES	1	5.66513	-42.7099	-6.98737	O2L	629	0	0	0	-0.65	
+632	OS3	SLES	1	7.86267	-42.607	-6.10414	O2L	629	0	0	0	-0.65	
+633	OS4	SLES	1	6.09913	-41.4293	-5.03339	O2L	629	0	0	0	-0.65	
+634	C2	SLES	1	6.51734	-39.3283	-6.83979	CC32A	630	635	636	637	-0.11	
+635	H2A	SLES	1	5.41485	-39.3789	-6.61817	HCA2	634	0	0	0	0.09	
+636	H2B	SLES	1	7.0707	-39.1032	-5.88618	HCA2	634	0	0	0	0.09	
+637	C1	SLES	1	6.79995	-38.1746	-7.91445	CC32A	634	638	639	640	-0.01	
+638	H1B	SLES	1	6.32576	-38.4386	-8.88769	HCA2	637	0	0	0	0.09	
+639	H1A	SLES	1	7.89825	-38.0607	-8.06912	HCA2	637	0	0	0	0.09	
+640	O1	SLES	1	6.32028	-36.8004	-7.6706	OC30A	637	641	0	0	-0.34	
+641	C2	SLES	1	5.97486	-36.4694	-6.30908	CC32A	640	642	643	644	-0.01	
+642	H2A	SLES	1	5.15945	-37.1898	-6.10191	HCA2	641	0	0	0	0.09	
+643	H2B	SLES	1	6.8832	-36.7846	-5.74792	HCA2	641	0	0	0	0.09	
+644	C1	SLES	1	5.53982	-35.0439	-5.84427	CC32A	641	645	646	647	-0.01	
+645	H1B	SLES	1	4.43421	-34.9485	-5.91182	HCA2	644	0	0	0	0.09	
+646	H1A	SLES	1	5.84538	-34.8939	-4.78941	HCA2	644	0	0	0	0.09	
+647	O1	SLES	1	5.94208	-33.8167	-6.53339	OC30A	644	648	0	0	-0.34	
+648	C1	SLES	1	6.05733	-32.6265	-5.67077	CTL2	647	649	650	651	-0.18	
+649	H11	SLES	1	5.62133	-32.891	-4.69041	HAL2	648	0	0	0	0.09	
+650	H12	SLES	1	7.15836	-32.5445	-5.55999	HAL2	648	0	0	0	0.09	
+651	C2	SLES	1	5.46407	-31.2462	-6.15972	CTL2	648	652	653	654	-0.18	
+652	H21	SLES	1	4.97265	-31.3902	-7.14793	HAL2	651	0	0	0	0.09	
+653	H22	SLES	1	6.29718	-30.522	-6.29394	HAL2	651	0	0	0	0.09	
+654	C3	SLES	1	4.3964	-30.6353	-5.12755	CTL2	651	655	656	657	-0.18	
+655	H31	SLES	1	3.37168	-30.7949	-5.53099	HAL2	654	0	0	0	0.09	
+656	H32	SLES	1	4.47151	-31.1801	-4.16535	HAL2	654	0	0	0	0.09	
+657	C4	SLES	1	4.60826	-29.0874	-4.86021	CTL2	654	658	659	660	-0.18	
+658	H41	SLES	1	3.85614	-28.5156	-5.44284	HAL2	657	0	0	0	0.09	
+659	H42	SLES	1	5.61726	-28.79	-5.21858	HAL2	657	0	0	0	0.09	
+660	C5	SLES	1	4.47332	-28.7064	-3.31703	CTL2	657	661	662	663	-0.18	
+661	H51	SLES	1	3.94268	-29.527	-2.78547	HAL2	660	0	0	0	0.09	
+662	H52	SLES	1	5.49201	-28.6153	-2.87554	HAL2	660	0	0	0	0.09	
+663	C6	SLES	1	3.69161	-27.3589	-3.08366	CTL2	660	664	665	666	-0.18	
+664	H61	SLES	1	2.612	-27.5238	-3.29889	HAL2	663	0	0	0	0.09	
+665	H62	SLES	1	3.7869	-27.066	-2.01194	HAL2	663	0	0	0	0.09	
+666	C7	SLES	1	4.21677	-26.1917	-3.97813	CTL2	663	667	668	669	-0.18	
+667	H71	SLES	1	3.7718	-26.2843	-4.9936	HAL2	666	0	0	0	0.09	
+668	H72	SLES	1	5.32168	-26.2784	-4.078	HAL2	666	0	0	0	0.09	
+669	C8	SLES	1	3.87002	-24.796	-3.40231	CTL2	666	670	671	672	-0.18	
+670	H81	SLES	1	2.8005	-24.7863	-3.09018	HAL2	669	0	0	0	0.09	
+671	H82	SLES	1	4.49395	-24.61	-2.49858	HAL2	669	0	0	0	0.09	
+672	C9	SLES	1	4.10897	-23.6576	-4.42567	CTL2	669	673	674	675	-0.18	
+673	H91	SLES	1	3.50743	-23.8599	-5.34086	HAL2	672	0	0	0	0.09	
+674	H92	SLES	1	5.18378	-23.6503	-4.71587	HAL2	672	0	0	0	0.09	
+675	C10	SLES	1	3.72709	-22.2657	-3.86881	CTL2	672	676	677	678	-0.18	
+676	H10	SLES	1	2.64607	-22.2656	-3.60013	HAL2	675	0	0	0	0.09	
+677	H10	SLES	1	4.31209	-22.0721	-2.94127	HAL2	675	0	0	0	0.09	
+678	C11	SLES	1	3.99654	-21.1246	-4.88534	CTL2	675	679	680	681	-0.18	
+679	H11	SLES	1	3.40401	-21.3192	-5.80846	HAL2	678	0	0	0	0.09	
+680	H11	SLES	1	5.07485	-21.1402	-5.16454	HAL2	678	0	0	0	0.09	
+681	C12	SLES	1	3.63922	-19.7137	-4.35036	CTL3	678	682	683	684	-0.27	
+682	H12	SLES	1	2.87115	-19.2376	-4.99895	HAL3	681	0	0	0	0.09	
+683	H12	SLES	1	4.54292	-19.0653	-4.3366	HAL3	681	0	0	0	0.09	
+684	H12	SLES	1	3.23658	-19.7823	-3.31629	HAL3	681	0	0	0	0.09	
+685	NA	SLES	1	-29.9519	-29.9267	-12.6237	NA	0	0	0	0	1	
+686	S	SLES	1	-31.4179	-26.7246	-11.6502	SL	687	688	689	690	1.33	
+687	OS1	SLES	1	-29.7848	-27.0866	-11.5533	OSL	686	691	0	0	-0.28	
+688	OS2	SLES	1	-31.7957	-26.9101	-13.0359	O2L	686	0	0	0	-0.65	
+689	OS3	SLES	1	-32.0962	-27.6982	-10.8204	O2L	686	0	0	0	-0.65	
+690	OS4	SLES	1	-31.7637	-25.3798	-11.2183	O2L	686	0	0	0	-0.65	
+691	C2	SLES	1	-29.0033	-25.8617	-11.223	CC32A	687	692	693	694	-0.11	
+692	H2A	SLES	1	-29.2124	-25.0443	-11.9681	HCA2	691	0	0	0	0.09	
+693	H2B	SLES	1	-29.3087	-25.5083	-10.1992	HCA2	691	0	0	0	0.09	
+694	C1	SLES	1	-27.4403	-26.2123	-11.2302	CC32A	691	695	696	697	-0.01	
+695	H1B	SLES	1	-27.1536	-26.6456	-12.2161	HCA2	694	0	0	0	0.09	
+696	H1A	SLES	1	-27.2146	-26.9566	-10.4314	HCA2	694	0	0	0	0.09	
+697	O1	SLES	1	-26.4402	-25.1458	-11.0299	OC30A	694	698	0	0	-0.34	
+698	C2	SLES	1	-26.916	-23.9169	-10.4418	CC32A	697	699	700	701	-0.01	
+699	H2A	SLES	1	-27.6671	-23.5869	-11.1859	HCA2	698	0	0	0	0.09	
+700	H2B	SLES	1	-27.4468	-24.2765	-9.53163	HCA2	698	0	0	0	0.09	
+701	C1	SLES	1	-25.9909	-22.7159	-10.069	CC32A	698	702	703	704	-0.01	
+702	H1B	SLES	1	-25.9207	-22.0153	-10.9294	HCA2	701	0	0	0	0.09	
+703	H1A	SLES	1	-26.4247	-22.1743	-9.20463	HCA2	701	0	0	0	0.09	
+704	O1	SLES	1	-24.5705	-22.8654	-9.74825	OC30A	701	705	0	0	-0.34	
+705	C1	SLES	1	-24.0354	-21.8651	-8.80636	CTL2	704	706	707	708	-0.18	
+706	H11	SLES	1	-24.8078	-21.0838	-8.68711	HAL2	705	0	0	0	0.09	
+707	H12	SLES	1	-23.9804	-22.4569	-7.86933	HAL2	705	0	0	0	0.09	
+708	C2	SLES	1	-22.6372	-21.1886	-9.09529	CTL2	705	709	710	711	-0.18	
+709	H21	SLES	1	-22.2423	-21.5673	-10.0646	HAL2	708	0	0	0	0.09	
+710	H22	SLES	1	-21.9217	-21.4819	-8.29609	HAL2	708	0	0	0	0.09	
+711	C3	SLES	1	-22.7299	-19.5867	-9.15719	CTL2	708	712	713	714	-0.18	
+712	H31	SLES	1	-22.688	-19.2632	-10.2211	HAL2	711	0	0	0	0.09	
+713	H32	SLES	1	-23.7059	-19.265	-8.74235	HAL2	711	0	0	0	0.09	
+714	C4	SLES	1	-21.5677	-18.8671	-8.35494	CTL2	711	715	716	717	-0.18	
+715	H41	SLES	1	-20.8035	-18.5067	-9.07481	HAL2	714	0	0	0	0.09	
+716	H42	SLES	1	-21.0811	-19.6028	-7.67887	HAL2	714	0	0	0	0.09	
+717	C5	SLES	1	-22.0913	-17.6343	-7.48837	CTL2	714	718	719	720	-0.18	
+718	H51	SLES	1	-23.0905	-17.3235	-7.86587	HAL2	717	0	0	0	0.09	
+719	H52	SLES	1	-22.2116	-17.9602	-6.42993	HAL2	717	0	0	0	0.09	
+720	C6	SLES	1	-21.1205	-16.3947	-7.53545	CTL2	717	721	722	723	-0.18	
+721	H61	SLES	1	-21.1875	-15.9193	-8.53976	HAL2	720	0	0	0	0.09	
+722	H62	SLES	1	-21.4525	-15.6459	-6.77874	HAL2	720	0	0	0	0.09	
+723	C7	SLES	1	-19.6338	-16.7789	-7.25194	CTL2	720	724	725	726	-0.18	
+724	H71	SLES	1	-19.1792	-17.1817	-8.18404	HAL2	723	0	0	0	0.09	
+725	H72	SLES	1	-19.6059	-17.5814	-6.48151	HAL2	723	0	0	0	0.09	
+726	C8	SLES	1	-18.7903	-15.5767	-6.7594	CTL2	723	727	728	729	-0.18	
+727	H81	SLES	1	-18.9966	-14.6961	-7.4101	HAL2	726	0	0	0	0.09	
+728	H82	SLES	1	-19.0984	-15.317	-5.72103	HAL2	726	0	0	0	0.09	
+729	C9	SLES	1	-17.2698	-15.8739	-6.77696	CTL2	726	730	731	732	-0.18	
+730	H91	SLES	1	-16.9681	-16.1622	-7.80952	HAL2	729	0	0	0	0.09	
+731	H92	SLES	1	-17.0609	-16.7364	-6.10469	HAL2	729	0	0	0	0.09	
+732	C10	SLES	1	-16.4206	-14.663	-6.32316	CTL2	729	733	734	735	-0.18	
+733	H10	SLES	1	-16.6118	-13.8069	-7.0097	HAL2	732	0	0	0	0.09	
+734	H10	SLES	1	-16.7369	-14.3602	-5.29932	HAL2	732	0	0	0	0.09	
+735	C11	SLES	1	-14.9003	-14.974	-6.31256	CTL2	732	736	737	738	-0.18	
+736	H11	SLES	1	-14.5875	-15.2697	-7.3401	HAL2	735	0	0	0	0.09	
+737	H11	SLES	1	-14.7164	-15.8419	-5.63882	HAL2	735	0	0	0	0.09	
+738	C12	SLES	1	-14.0222	-13.7842	-5.84582	CTL3	735	739	740	741	-0.27	
+739	H12	SLES	1	-13.3031	-13.4979	-6.6447	HAL3	738	0	0	0	0.09	
+740	H12	SLES	1	-13.4477	-14.0619	-4.93469	HAL3	738	0	0	0	0.09	
+741	H12	SLES	1	-14.6579	-12.9034	-5.60903	HAL3	738	0	0	0	0.09	
+742	NA	SLES	1	-40.0515	10.811	-15.2015	NA	0	0	0	0	1	
+743	S	SLES	1	-37.3206	12.357	-17.0731	SL	744	745	746	747	1.33	
+744	OS1	SLES	1	-37.1137	11.401	-15.7127	OSL	743	748	0	0	-0.28	
+745	OS2	SLES	1	-38.0313	11.5447	-18.0388	O2L	743	0	0	0	-0.65	
+746	OS3	SLES	1	-38.1499	13.4701	-16.6608	O2L	743	0	0	0	-0.65	
+747	OS4	SLES	1	-36.0836	12.8511	-17.6562	O2L	743	0	0	0	-0.65	
+748	C2	SLES	1	-35.6687	11.1002	-15.5081	CC32A	744	749	750	751	-0.11	
+749	H2A	SLES	1	-35.2272	10.6273	-16.4293	HCA2	748	0	0	0	0.09	
+750	H2B	SLES	1	-35.129	12.0654	-15.2997	HCA2	748	0	0	0	0.09	
+751	C1	SLES	1	-35.5052	10.1088	-14.2607	CC32A	748	752	753	754	-0.01	
+752	H1B	SLES	1	-36.1109	9.18814	-14.4262	HCA2	751	0	0	0	0.09	
+753	H1A	SLES	1	-35.8593	10.609	-13.3293	HCA2	751	0	0	0	0.09	
+754	O1	SLES	1	-34.1756	9.57524	-13.9068	OC30A	751	755	0	0	-0.34	
+755	C2	SLES	1	-33.0346	10.2775	-14.4432	CC32A	754	756	757	758	-0.01	
+756	H2A	SLES	1	-33.1984	10.1737	-15.5337	HCA2	755	0	0	0	0.09	
+757	H2B	SLES	1	-33.2411	11.3309	-14.1481	HCA2	755	0	0	0	0.09	
+758	C1	SLES	1	-31.5538	9.91834	-14.1033	CC32A	755	759	760	761	-0.01	
+759	H1B	SLES	1	-31.167	9.18323	-14.8423	HCA2	758	0	0	0	0.09	
+760	H1A	SLES	1	-30.9334	10.8353	-14.1565	HCA2	758	0	0	0	0.09	
+761	O1	SLES	1	-31.1521	9.26089	-12.8586	OC30A	758	762	0	0	-0.34	
+762	C1	SLES	1	-29.7966	9.59672	-12.3856	CTL2	761	763	764	765	-0.18	
+763	H11	SLES	1	-29.2944	10.1489	-13.2005	HAL2	762	0	0	0	0.09	
+764	H12	SLES	1	-30.0233	10.3056	-11.5626	HAL2	762	0	0	0	0.09	
+765	C2	SLES	1	-28.8462	8.45009	-11.8581	CTL2	762	766	767	768	-0.18	
+766	H21	SLES	1	-29.3644	7.47055	-11.9619	HAL2	765	0	0	0	0.09	
+767	H22	SLES	1	-28.6434	8.6173	-10.7776	HAL2	765	0	0	0	0.09	
+768	C3	SLES	1	-27.4521	8.3923	-12.6528	CTL2	765	769	770	771	-0.18	
+769	H31	SLES	1	-27.4762	7.5357	-13.3627	HAL2	768	0	0	0	0.09	
+770	H32	SLES	1	-27.3352	9.32155	-13.2453	HAL2	768	0	0	0	0.09	
+771	C4	SLES	1	-26.1991	8.23155	-11.6955	CTL2	768	772	773	774	-0.18	
+772	H41	SLES	1	-25.8615	7.17442	-11.7195	HAL2	771	0	0	0	0.09	
+773	H42	SLES	1	-26.503	8.47023	-10.6535	HAL2	771	0	0	0	0.09	
+774	C5	SLES	1	-24.9836	9.17766	-12.1104	CTL2	771	775	776	777	-0.18	
+775	H51	SLES	1	-25.1279	9.51475	-13.1606	HAL2	774	0	0	0	0.09	
+776	H52	SLES	1	-24.9875	10.0804	-11.4577	HAL2	774	0	0	0	0.09	
+777	C6	SLES	1	-23.5834	8.46575	-11.9916	CTL2	774	778	779	780	-0.18	
+778	H61	SLES	1	-23.486	7.71796	-12.8103	HAL2	777	0	0	0	0.09	
+779	H62	SLES	1	-22.7784	9.22593	-12.1236	HAL2	777	0	0	0	0.09	
+780	C7	SLES	1	-23.384	7.7475	-10.6195	CTL2	777	781	782	783	-0.18	
+781	H71	SLES	1	-23.894	6.75918	-10.6499	HAL2	780	0	0	0	0.09	
+782	H72	SLES	1	-23.8601	8.3552	-9.81798	HAL2	780	0	0	0	0.09	
+783	C8	SLES	1	-21.8903	7.5324	-10.27	CTL2	780	784	785	786	-0.18	
+784	H81	SLES	1	-21.362	7.12735	-11.1634	HAL2	783	0	0	0	0.09	
+785	H82	SLES	1	-21.4313	8.51459	-10.0147	HAL2	783	0	0	0	0.09	
+786	C9	SLES	1	-21.695	6.55794	-9.08149	CTL2	783	787	788	789	-0.18	
+787	H91	SLES	1	-22.1801	5.5856	-9.32568	HAL2	786	0	0	0	0.09	
+788	H92	SLES	1	-22.1996	6.97708	-8.18195	HAL2	786	0	0	0	0.09	
+789	C10	SLES	1	-20.2037	6.30912	-8.75357	CTL2	786	790	791	792	-0.18	
+790	H10	SLES	1	-19.7039	5.868	-9.64593	HAL2	789	0	0	0	0.09	
+791	H10	SLES	1	-19.7129	7.28354	-8.53089	HAL2	789	0	0	0	0.09	
+792	C11	SLES	1	-20.0123	5.35697	-7.54331	CTL2	789	793	794	795	-0.18	
+793	H11	SLES	1	-20.4989	4.38167	-7.77366	HAL2	792	0	0	0	0.09	
+794	H11	SLES	1	-20.529	5.79351	-6.65823	HAL2	792	0	0	0	0.09	
+795	C12	SLES	1	-18.5271	5.10051	-7.17869	CTL3	792	796	797	798	-0.27	
+796	H12	SLES	1	-18.2943	4.01493	-7.24687	HAL3	795	0	0	0	0.09	
+797	H12	SLES	1	-18.3191	5.44311	-6.14104	HAL3	795	0	0	0	0.09	
+798	H12	SLES	1	-17.857	5.65094	-7.87453	HAL3	795	0	0	0	0.09	
+799	NA	SLES	1	-7.21407	38.9448	-19.5791	NA	0	0	0	0	1	
+800	S	SLES	1	-7.75447	36.0852	-21.7885	SL	801	802	803	804	1.33	
+801	OS1	SLES	1	-7.20034	35.9716	-20.2113	OSL	800	805	0	0	-0.28	
+802	OS2	SLES	1	-9.03273	36.763	-21.7243	O2L	800	0	0	0	-0.65	
+803	OS3	SLES	1	-6.7953	36.9091	-22.494	O2L	800	0	0	0	-0.65	
+804	OS4	SLES	1	-7.90442	34.8084	-22.468	O2L	800	0	0	0	-0.65	
+805	C2	SLES	1	-7.16735	34.5465	-19.7772	CC32A	801	806	807	808	-0.11	
+806	H2A	SLES	1	-8.17828	34.0685	-19.9065	HCA2	805	0	0	0	0.09	
+807	H2B	SLES	1	-6.42016	33.9964	-20.4139	HCA2	805	0	0	0	0.09	
+808	C1	SLES	1	-6.72685	34.4712	-18.239	CC32A	805	809	810	811	-0.01	
+809	H1B	SLES	1	-7.41522	35.0884	-17.6169	HCA2	808	0	0	0	0.09	
+810	H1A	SLES	1	-5.68913	34.8618	-18.1218	HCA2	808	0	0	0	0.09	
+811	O1	SLES	1	-6.71154	33.1744	-17.5347	OC30A	808	812	0	0	-0.34	
+812	C2	SLES	1	-6.70508	31.9912	-18.3609	CC32A	811	813	814	815	-0.01	
+813	H2A	SLES	1	-7.65612	32.1002	-18.9182	HCA2	812	0	0	0	0.09	
+814	H2B	SLES	1	-5.85775	32.1885	-19.0555	HCA2	812	0	0	0	0.09	
+815	C1	SLES	1	-6.59517	30.5388	-17.7991	CC32A	812	816	817	818	-0.01	
+816	H1B	SLES	1	-7.61239	30.1309	-17.6121	HCA2	815	0	0	0	0.09	
+817	H1A	SLES	1	-6.08622	29.8956	-18.5446	HCA2	815	0	0	0	0.09	
+818	O1	SLES	1	-5.95543	30.2178	-16.5222	OC30A	815	819	0	0	-0.34	
+819	C1	SLES	1	-5.33617	28.8814	-16.4537	CTL2	818	820	821	822	-0.18	
+820	H11	SLES	1	-5.66193	28.3249	-17.3511	HAL2	819	0	0	0	0.09	
+821	H12	SLES	1	-4.26129	29.1344	-16.5627	HAL2	819	0	0	0	0.09	
+822	C2	SLES	1	-5.54798	27.9865	-15.169	CTL2	819	823	824	825	-0.18	
+823	H21	SLES	1	-6.21798	28.5209	-14.4589	HAL2	822	0	0	0	0.09	
+824	H22	SLES	1	-4.56699	27.8365	-14.6673	HAL2	822	0	0	0	0.09	
+825	C3	SLES	1	-6.1867	26.5545	-15.5153	CTL2	822	826	827	828	-0.18	
+826	H31	SLES	1	-7.26303	26.5611	-15.2329	HAL2	825	0	0	0	0.09	
+827	H32	SLES	1	-6.12327	26.3855	-16.6088	HAL2	825	0	0	0	0.09	
+828	C4	SLES	1	-5.46633	25.3572	-14.7672	CTL2	825	829	830	831	-0.18	
+829	H41	SLES	1	-6.09185	25.0431	-13.9057	HAL2	828	0	0	0	0.09	
+830	H42	SLES	1	-4.48971	25.7094	-14.3707	HAL2	828	0	0	0	0.09	
+831	C5	SLES	1	-5.21692	24.1003	-15.7173	CTL2	828	832	833	834	-0.18	
+832	H51	SLES	1	-5.87786	24.1818	-16.6083	HAL2	831	0	0	0	0.09	
+833	H52	SLES	1	-4.161	24.1175	-16.0718	HAL2	831	0	0	0	0.09	
+834	C6	SLES	1	-5.49442	22.7249	-15.0011	CTL2	831	835	836	837	-0.18	
+835	H61	SLES	1	-6.59227	22.6021	-14.8644	HAL2	834	0	0	0	0.09	
+836	H62	SLES	1	-5.1355	21.8968	-15.656	HAL2	834	0	0	0	0.09	
+837	C7	SLES	1	-4.79247	22.6139	-13.6107	CTL2	834	838	839	840	-0.18	
+838	H71	SLES	1	-5.40769	23.1442	-12.8504	HAL2	837	0	0	0	0.09	
+839	H72	SLES	1	-3.80125	23.1171	-13.6623	HAL2	837	0	0	0	0.09	
+840	C8	SLES	1	-4.59051	21.1458	-13.1597	CTL2	837	841	842	843	-0.18	
+841	H81	SLES	1	-5.53682	20.581	-13.3237	HAL2	840	0	0	0	0.09	
+842	H82	SLES	1	-3.79762	20.6783	-13.7869	HAL2	840	0	0	0	0.09	
+843	C9	SLES	1	-4.18703	21.0352	-11.668	CTL2	840	844	845	846	-0.18	
+844	H91	SLES	1	-4.96588	21.5291	-11.0436	HAL2	843	0	0	0	0.09	
+845	H92	SLES	1	-3.22684	21.5764	-11.5107	HAL2	843	0	0	0	0.09	
+846	C10	SLES	1	-4.02228	19.5692	-11.2021	CTL2	843	847	848	849	-0.18	
+847	H10	SLES	1	-4.98958	19.0337	-11.3376	HAL2	846	0	0	0	0.09	
+848	H10	SLES	1	-3.25953	19.0684	-11.8404	HAL2	846	0	0	0	0.09	
+849	C11	SLES	1	-3.58828	19.4631	-9.7161	CTL2	846	850	851	852	-0.18	
+850	H11	SLES	1	-4.35765	19.9593	-9.08136	HAL2	849	0	0	0	0.09	
+851	H11	SLES	1	-2.63004	20.0151	-9.58199	HAL2	849	0	0	0	0.09	
+852	C12	SLES	1	-3.39834	18.0052	-9.22307	CTL3	849	853	854	855	-0.27	
+853	H12	SLES	1	-4.07933	17.7941	-8.36922	HAL3	852	0	0	0	0.09	
+854	H12	SLES	1	-2.34984	17.8439	-8.88845	HAL3	852	0	0	0	0.09	
+855	H12	SLES	1	-3.62346	17.2873	-10.0416	HAL3	852	0	0	0	0.09	
+856	NA	SLES	1	29.5652	20.0299	-26.015	NA	0	0	0	0	1	
+857	S	SLES	1	26.4572	21.912	-25.6299	SL	858	859	860	861	1.33	
+858	OS1	SLES	1	26.733	20.3952	-24.9736	OSL	857	862	0	0	-0.28	
+859	OS2	SLES	1	27.4934	22.7779	-25.1064	O2L	857	0	0	0	-0.65	
+860	OS3	SLES	1	26.6146	21.766	-27.0618	O2L	857	0	0	0	-0.65	
+861	OS4	SLES	1	25.148	22.4693	-25.3304	O2L	857	0	0	0	-0.65	
+862	C2	SLES	1	25.6272	20.0255	-24.0457	CC32A	858	863	864	865	-0.11	
+863	H2A	SLES	1	25.4948	20.8128	-23.2521	HCA2	862	0	0	0	0.09	
+864	H2B	SLES	1	24.675	19.9432	-24.6397	HCA2	862	0	0	0	0.09	
+865	C1	SLES	1	25.9601	18.617	-23.3593	CC32A	862	866	867	868	-0.01	
+866	H1B	SLES	1	26.9466	18.6702	-22.8438	HCA2	865	0	0	0	0.09	
+867	H1A	SLES	1	26.0028	17.8174	-24.1351	HCA2	865	0	0	0	0.09	
+868	O1	SLES	1	25.0679	18.07	-22.3187	OC30A	865	869	0	0	-0.34	
+869	C2	SLES	1	23.7375	18.625	-22.2522	CC32A	868	870	871	872	-0.01	
+870	H2A	SLES	1	23.9484	19.6911	-22.038	HCA2	869	0	0	0	0.09	
+871	H2B	SLES	1	23.3866	18.5333	-23.3047	HCA2	869	0	0	0	0.09	
+872	C1	SLES	1	22.6277	18.1095	-21.2827	CC32A	869	873	874	875	-0.01	
+873	H1B	SLES	1	22.6705	18.6772	-20.3277	HCA2	872	0	0	0	0.09	
+874	H1A	SLES	1	21.6337	18.2693	-21.7464	HCA2	872	0	0	0	0.09	
+875	O1	SLES	1	22.5875	16.7419	-20.7623	OC30A	872	876	0	0	-0.34	
+876	C1	SLES	1	21.2377	16.2254	-20.4702	CTL2	875	877	878	879	-0.18	
+877	H11	SLES	1	20.5401	17.0798	-20.5378	HAL2	876	0	0	0	0.09	
+878	H12	SLES	1	21.0678	15.5578	-21.3401	HAL2	876	0	0	0	0.09	
+879	C2	SLES	1	20.9773	15.4332	-19.1283	CTL2	876	880	881	882	-0.18	
+880	H21	SLES	1	21.9164	15.4086	-18.5314	HAL2	879	0	0	0	0.09	
+881	H22	SLES	1	20.701	14.3848	-19.3753	HAL2	879	0	0	0	0.09	
+882	C3	SLES	1	19.8103	16.0905	-18.2425	CTL2	879	883	884	885	-0.18	
+883	H31	SLES	1	20.2694	16.642	-17.392	HAL2	882	0	0	0	0.09	
+884	H32	SLES	1	19.2551	16.8226	-18.8622	HAL2	882	0	0	0	0.09	
+885	C4	SLES	1	18.7893	15.0215	-17.6707	CTL2	882	886	887	888	-0.18	
+886	H41	SLES	1	19.024	14.8359	-16.6018	HAL2	885	0	0	0	0.09	
+887	H42	SLES	1	18.9172	14.0642	-18.2205	HAL2	885	0	0	0	0.09	
+888	C5	SLES	1	17.2707	15.4931	-17.7977	CTL2	885	889	890	891	-0.18	
+889	H51	SLES	1	17.2444	16.5939	-17.9561	HAL2	888	0	0	0	0.09	
+890	H52	SLES	1	16.8137	15.008	-18.6903	HAL2	888	0	0	0	0.09	
+891	C6	SLES	1	16.4101	15.1405	-16.5263	CTL2	888	892	893	894	-0.18	
+892	H61	SLES	1	16.7114	15.8078	-15.6878	HAL2	891	0	0	0	0.09	
+893	H62	SLES	1	15.3355	15.3357	-16.7509	HAL2	891	0	0	0	0.09	
+894	C7	SLES	1	16.5736	13.6537	-16.0779	CTL2	891	895	896	897	-0.18	
+895	H71	SLES	1	17.5088	13.5548	-15.4834	HAL2	894	0	0	0	0.09	
+896	H72	SLES	1	16.6706	13.01	-16.9805	HAL2	894	0	0	0	0.09	
+897	C8	SLES	1	15.3807	13.1526	-15.2263	CTL2	894	898	899	900	-0.18	
+898	H81	SLES	1	15.1388	13.9171	-14.4528	HAL2	897	0	0	0	0.09	
+899	H82	SLES	1	14.4891	13.0337	-15.8833	HAL2	897	0	0	0	0.09	
+900	C9	SLES	1	15.6784	11.8022	-14.5275	CTL2	897	901	902	903	-0.18	
+901	H91	SLES	1	16.5874	11.914	-13.8938	HAL2	900	0	0	0	0.09	
+902	H92	SLES	1	15.8926	11.0321	-15.3025	HAL2	900	0	0	0	0.09	
+903	C10	SLES	1	14.5047	11.3166	-13.6444	CTL2	900	904	905	906	-0.18	
+904	H10	SLES	1	14.3054	12.0763	-12.8544	HAL2	903	0	0	0	0.09	
+905	H10	SLES	1	13.5899	11.2259	-14.2729	HAL2	903	0	0	0	0.09	
+906	C11	SLES	1	14.7943	9.94913	-12.9705	CTL2	903	907	908	909	-0.18	
+907	H11	SLES	1	15.7059	10.0469	-12.3377	HAL2	906	0	0	0	0.09	
+908	H11	SLES	1	15.0105	9.19719	-13.7635	HAL2	906	0	0	0	0.09	
+909	C12	SLES	1	13.629	9.42668	-12.0908	CTL3	906	910	911	912	-0.27	
+910	H12	SLES	1	13.9695	9.28797	-11.041	HAL3	909	0	0	0	0.09	
+911	H12	SLES	1	13.2616	8.45006	-12.4762	HAL3	909	0	0	0	0.09	
+912	H12	SLES	1	12.7849	10.1502	-12.0968	HAL3	909	0	0	0	0.09	
+913	NA	SLES	1	25.632	-15.8781	-32.295	NA	0	0	0	0	1	
+914	S	SLES	1	27.4889	-14.9565	-29.2861	SL	915	916	917	918	1.33	
+915	OS1	SLES	1	25.8414	-14.7284	-29.4889	OSL	914	919	0	0	-0.28	
+916	OS2	SLES	1	27.7296	-16.3737	-29.4623	O2L	914	0	0	0	-0.65	
+917	OS3	SLES	1	28.1323	-14.2121	-30.3484	O2L	914	0	0	0	-0.65	
+918	OS4	SLES	1	28.003	-14.5233	-27.9968	O2L	914	0	0	0	-0.65	
+919	C2	SLES	1	25.2173	-14.3024	-28.2046	CC32A	915	920	921	922	-0.11	
+920	H2A	SLES	1	25.4451	-15.0426	-27.3877	HCA2	919	0	0	0	0.09	
+921	H2B	SLES	1	25.6409	-13.3003	-27.9168	HCA2	919	0	0	0	0.09	
+922	C1	SLES	1	23.6319	-14.1837	-28.3995	CC32A	919	923	924	925	-0.01	
+923	H1B	SLES	1	23.222	-15.1515	-28.7699	HCA2	922	0	0	0	0.09	
+924	H1A	SLES	1	23.3995	-13.3868	-29.1439	HCA2	922	0	0	0	0.09	
+925	O1	SLES	1	22.7643	-13.8722	-27.247	OC30A	922	926	0	0	-0.34	
+926	C2	SLES	1	23.4088	-13.2974	-26.0908	CC32A	925	927	928	929	-0.01	
+927	H2A	SLES	1	24.1248	-14.0951	-25.812	HCA2	926	0	0	0	0.09	
+928	H2B	SLES	1	23.9744	-12.4453	-26.5305	HCA2	926	0	0	0	0.09	
+929	C1	SLES	1	22.6435	-12.8173	-24.8175	CC32A	926	930	931	932	-0.01	
+930	H1B	SLES	1	22.5729	-13.6512	-24.0856	HCA2	929	0	0	0	0.09	
+931	H1A	SLES	1	23.2	-11.9805	-24.3499	HCA2	929	0	0	0	0.09	
+932	O1	SLES	1	21.2469	-12.3793	-24.8372	OC30A	929	933	0	0	-0.34	
+933	C1	SLES	1	20.8954	-11.3708	-23.8206	CTL2	932	934	935	936	-0.18	
+934	H11	SLES	1	21.7498	-11.2994	-23.1233	HAL2	933	0	0	0	0.09	
+935	H12	SLES	1	20.8592	-10.4472	-24.4346	HAL2	933	0	0	0	0.09	
+936	C2	SLES	1	19.5533	-11.5219	-23.0008	CTL2	933	937	938	939	-0.18	
+937	H21	SLES	1	19.0431	-12.4625	-23.3069	HAL2	936	0	0	0	0.09	
+938	H22	SLES	1	18.8809	-10.6715	-23.2484	HAL2	936	0	0	0	0.09	
+939	C3	SLES	1	19.8014	-11.5525	-21.4146	CTL2	936	940	941	942	-0.18	
+940	H31	SLES	1	19.704	-12.6006	-21.0539	HAL2	939	0	0	0	0.09	
+941	H32	SLES	1	20.836	-11.2154	-21.2042	HAL2	939	0	0	0	0.09	
+942	C4	SLES	1	18.7883	-10.6359	-20.611	CTL2	939	943	944	945	-0.18	
+943	H41	SLES	1	18.0071	-11.2784	-20.1538	HAL2	942	0	0	0	0.09	
+944	H42	SLES	1	18.288	-9.93866	-21.3171	HAL2	942	0	0	0	0.09	
+945	C5	SLES	1	19.5036	-9.78782	-19.4648	CTL2	942	946	947	948	-0.18	
+946	H51	SLES	1	20.4942	-10.2421	-19.2414	HAL2	945	0	0	0	0.09	
+947	H52	SLES	1	19.6781	-8.7519	-19.8354	HAL2	945	0	0	0	0.09	
+948	C6	SLES	1	18.6621	-9.72102	-18.1349	CTL2	945	949	950	951	-0.18	
+949	H61	SLES	1	18.6929	-10.7155	-17.6357	HAL2	948	0	0	0	0.09	
+950	H62	SLES	1	19.1295	-8.97764	-17.4476	HAL2	948	0	0	0	0.09	
+951	C7	SLES	1	17.173	-9.32016	-18.3802	CTL2	948	952	953	954	-0.18	
+952	H71	SLES	1	16.6042	-10.2192	-18.7055	HAL2	951	0	0	0	0.09	
+953	H72	SLES	1	17.1285	-8.56997	-19.2009	HAL2	951	0	0	0	0.09	
+954	C8	SLES	1	16.4987	-8.72776	-17.1177	CTL2	951	955	956	957	-0.18	
+955	H81	SLES	1	16.7378	-9.37213	-16.2408	HAL2	954	0	0	0	0.09	
+956	H82	SLES	1	16.9167	-7.71372	-16.9238	HAL2	954	0	0	0	0.09	
+957	C9	SLES	1	14.9599	-8.62175	-17.2633	CTL2	954	958	959	960	-0.18	
+958	H91	SLES	1	14.5459	-9.63125	-17.4865	HAL2	957	0	0	0	0.09	
+959	H92	SLES	1	14.7218	-7.95522	-18.1227	HAL2	957	0	0	0	0.09	
+960	C10	SLES	1	14.2776	-8.06722	-15.9904	CTL2	957	961	962	963	-0.18	
+961	H10	SLES	1	14.4963	-8.7466	-15.1352	HAL2	960	0	0	0	0.09	
+962	H10	SLES	1	14.7068	-7.06731	-15.7539	HAL2	960	0	0	0	0.09	
+963	C11	SLES	1	12.7399	-7.93352	-16.1507	CTL2	960	964	965	966	-0.18	
+964	H11	SLES	1	12.3145	-8.93724	-16.3803	HAL2	963	0	0	0	0.09	
+965	H11	SLES	1	12.5262	-7.26781	-17.0179	HAL2	963	0	0	0	0.09	
+966	C12	SLES	1	12.0279	-7.36414	-14.8963	CTL3	963	967	968	969	-0.27	
+967	H12	SLES	1	11.2774	-8.091	-14.5146	HAL3	966	0	0	0	0.09	
+968	H12	SLES	1	11.5061	-6.41402	-15.1459	HAL3	966	0	0	0	0.09	
+969	H12	SLES	1	12.7666	-7.1615	-14.0904	HAL3	966	0	0	0	0.09	
+970	NA	SLES	1	-4.14759	-25.2172	-36.0413	NA	0	0	0	0	1	
+971	S	SLES	1	-6.74059	-25.821	-33.5389	SL	972	973	974	975	1.33	
+972	OS1	SLES	1	-5.45521	-24.7658	-33.3346	OSL	971	976	0	0	-0.28	
+973	OS2	SLES	1	-7.44935	-25.3771	-34.7213	O2L	971	0	0	0	-0.65	
+974	OS3	SLES	1	-6.15751	-27.1251	-33.775	O2L	971	0	0	0	-0.65	
+975	OS4	SLES	1	-7.65354	-25.8845	-32.4088	O2L	971	0	0	0	-0.65	
+976	C2	SLES	1	-5.63941	-23.962	-32.0934	CC32A	972	977	978	979	-0.11	
+977	H2A	SLES	1	-6.629	-23.4258	-32.1108	HCA2	976	0	0	0	0.09	
+978	H2B	SLES	1	-5.61812	-24.6589	-31.2102	HCA2	976	0	0	0	0.09	
+979	C1	SLES	1	-4.44967	-22.8966	-31.9707	CC32A	976	980	981	982	-0.01	
+980	H1B	SLES	1	-4.4134	-22.2617	-32.8858	HCA2	979	0	0	0	0.09	
+981	H1A	SLES	1	-3.47488	-23.4269	-31.8624	HCA2	979	0	0	0	0.09	
+982	O1	SLES	1	-4.45104	-21.9063	-30.8764	OC30A	979	983	0	0	-0.34	
+983	C2	SLES	1	-5.30013	-22.195	-29.7458	CC32A	982	984	985	986	-0.01	
+984	H2A	SLES	1	-6.30134	-22.2279	-30.2184	HCA2	983	0	0	0	0.09	
+985	H2B	SLES	1	-4.99641	-23.2316	-29.4764	HCA2	983	0	0	0	0.09	
+986	C1	SLES	1	-5.36188	-21.3152	-28.4576	CC32A	983	987	988	989	-0.01	
+987	H1B	SLES	1	-6.15235	-20.5414	-28.5693	HCA2	986	0	0	0	0.09	
+988	H1A	SLES	1	-5.6125	-21.9559	-27.5885	HCA2	986	0	0	0	0.09	
+989	O1	SLES	1	-4.25078	-20.4776	-28.0028	OC30A	986	990	0	0	-0.34	
+990	C1	SLES	1	-4.1743	-20.2819	-26.5434	CTL2	989	991	992	993	-0.18	
+991	H11	SLES	1	-5.1132	-20.6741	-26.1123	HAL2	990	0	0	0	0.09	
+992	H12	SLES	1	-3.34542	-20.9693	-26.2754	HAL2	990	0	0	0	0.09	
+993	C2	SLES	1	-3.88491	-18.8417	-25.9619	CTL2	990	994	995	996	-0.18	
+994	H21	SLES	1	-3.81093	-18.1169	-26.8033	HAL2	993	0	0	0	0.09	
+995	H22	SLES	1	-2.9061	-18.8549	-25.4343	HAL2	993	0	0	0	0.09	
+996	C3	SLES	1	-5.02503	-18.3487	-24.9443	CTL2	993	997	998	999	-0.18	
+997	H31	SLES	1	-5.67212	-17.6045	-25.4597	HAL2	996	0	0	0	0.09	
+998	H32	SLES	1	-5.6585	-19.214	-24.6646	HAL2	996	0	0	0	0.09	
+999	C4	SLES	1	-4.43792	-17.6936	-23.6258	CTL2	996	1000	1001	1002	-0.18	
+1000	H41	SLES	1	-4.51631	-16.5894	-23.7072	HAL2	999	0	0	0	0.09	
+1001	H42	SLES	1	-3.36139	-17.9547	-23.5367	HAL2	999	0	0	0	0.09	
+1002	C5	SLES	1	-5.19865	-18.1756	-22.3091	CTL2	999	1003	1004	1005	-0.18	
+1003	H51	SLES	1	-6.18146	-18.6105	-22.5961	HAL2	1002	0	0	0	0.09	
+1004	H52	SLES	1	-4.60061	-18.9765	-21.8173	HAL2	1002	0	0	0	0.09	
+1005	C6	SLES	1	-5.43914	-17.0095	-21.2776	CTL2	1002	1006	1007	1008	-0.18	
+1006	H61	SLES	1	-6.22762	-16.3312	-21.6742	HAL2	1005	0	0	0	0.09	
+1007	H62	SLES	1	-5.81026	-17.444	-20.32	HAL2	1005	0	0	0	0.09	
+1008	C7	SLES	1	-4.14858	-16.1782	-20.9921	CTL2	1005	1009	1010	1011	-0.18	
+1009	H71	SLES	1	-4.00588	-15.4374	-21.8098	HAL2	1008	0	0	0	0.09	
+1010	H72	SLES	1	-3.2694	-16.8603	-20.9892	HAL2	1008	0	0	0	0.09	
+1011	C8	SLES	1	-4.20956	-15.4276	-19.6383	CTL2	1008	1012	1013	1014	-0.18	
+1012	H81	SLES	1	-5.19825	-14.9222	-19.5463	HAL2	1011	0	0	0	0.09	
+1013	H82	SLES	1	-4.12187	-16.1657	-18.8088	HAL2	1011	0	0	0	0.09	
+1014	C9	SLES	1	-3.08569	-14.3707	-19.4966	CTL2	1011	1015	1016	1017	-0.18	
+1015	H91	SLES	1	-3.15595	-13.6502	-20.3429	HAL2	1014	0	0	0	0.09	
+1016	H92	SLES	1	-2.098	-14.8804	-19.5606	HAL2	1014	0	0	0	0.09	
+1017	C10	SLES	1	-3.16557	-13.5909	-18.1628	CTL2	1014	1018	1019	1020	-0.18	
+1018	H10	SLES	1	-4.14432	-13.0619	-18.1089	HAL2	1017	0	0	0	0.09	
+1019	H10	SLES	1	-3.11766	-14.3127	-17.3161	HAL2	1017	0	0	0	0.09	
+1020	C11	SLES	1	-2.02053	-12.5547	-18.0107	CTL2	1017	1021	1022	1023	-0.18	
+1021	H11	SLES	1	-2.07694	-11.8312	-18.8559	HAL2	1020	0	0	0	0.09	
+1022	H11	SLES	1	-1.04407	-13.086	-18.0832	HAL2	1020	0	0	0	0.09	
+1023	C12	SLES	1	-2.0632	-11.7676	-16.6754	CTL3	1020	1024	1025	1026	-0.27	
+1024	H12	SLES	1	-2.15467	-10.6767	-16.8725	HAL3	1023	0	0	0	0.09	
+1025	H12	SLES	1	-1.13301	-11.9455	-16.0919	HAL3	1023	0	0	0	0.09	
+1026	H12	SLES	1	-2.93292	-12.0911	-16.0629	HAL3	1023	0	0	0	0.09	
+1027	NA	SLES	1	-22.2581	1.4416	-38.139	NA	0	0	0	0	1	
+1028	S	SLES	1	-19.3728	3.68182	-38.0546	SL	1029	1030	1031	1032	1.33	
+1029	OS1	SLES	1	-19.8833	2.74652	-36.7615	OSL	1028	1033	0	0	-0.28	
+1030	OS2	SLES	1	-19.1099	2.76411	-39.1437	O2L	1028	0	0	0	-0.65	
+1031	OS3	SLES	1	-20.4869	4.54222	-38.3939	O2L	1028	0	0	0	-0.65	
+1032	OS4	SLES	1	-18.1906	4.4853	-37.7876	O2L	1028	0	0	0	-0.65	
+1033	C2	SLES	1	-18.88	2.7959	-35.6609	CC32A	1029	1034	1035	1036	-0.11	
+1034	H2A	SLES	1	-17.865	2.48413	-36.0345	HCA2	1033	0	0	0	0.09	
+1035	H2B	SLES	1	-18.8192	3.85308	-35.2802	HCA2	1033	0	0	0	0.09	
+1036	C1	SLES	1	-19.3431	1.82061	-34.4776	CC32A	1033	1037	1038	1039	-0.01	
+1037	H1B	SLES	1	-19.4896	0.788801	-34.8722	HCA2	1036	0	0	0	0.09	
+1038	H1A	SLES	1	-20.3058	2.17967	-34.0446	HCA2	1036	0	0	0	0.09	
+1039	O1	SLES	1	-18.4708	1.61	-33.306	OC30A	1036	1040	0	0	-0.34	
+1040	C2	SLES	1	-17.4339	2.58997	-33.0888	CC32A	1039	1041	1042	1043	-0.01	
+1041	H2A	SLES	1	-16.8376	2.4968	-34.0176	HCA2	1040	0	0	0	0.09	
+1042	H2B	SLES	1	-17.9995	3.54835	-33.1203	HCA2	1040	0	0	0	0.09	
+1043	C1	SLES	1	-16.478	2.58558	-31.8545	CC32A	1040	1044	1045	1046	-0.01	
+1044	H1B	SLES	1	-15.5637	1.99854	-32.0902	HCA2	1043	0	0	0	0.09	
+1045	H1A	SLES	1	-16.1803	3.62688	-31.6186	HCA2	1043	0	0	0	0.09	
+1046	O1	SLES	1	-16.8341	1.99185	-30.5648	OC30A	1043	1047	0	0	-0.34	
+1047	C1	SLES	1	-16.204	2.62503	-29.3918	CTL2	1046	1048	1049	1050	-0.18	
+1048	H11	SLES	1	-15.4303	3.31693	-29.7711	HAL2	1047	0	0	0	0.09	
+1049	H12	SLES	1	-17.0478	3.2218	-28.9878	HAL2	1047	0	0	0	0.09	
+1050	C2	SLES	1	-15.5925	1.72084	-28.2495	CTL2	1047	1051	1052	1053	-0.18	
+1051	H21	SLES	1	-15.701	0.650423	-28.5346	HAL2	1050	0	0	0	0.09	
+1052	H22	SLES	1	-16.167	1.88538	-27.3118	HAL2	1050	0	0	0	0.09	
+1053	C3	SLES	1	-14.0414	2.03652	-27.9792	CTL2	1050	1054	1055	1056	-0.18	
+1054	H31	SLES	1	-13.4239	1.23102	-28.4354	HAL2	1053	0	0	0	0.09	
+1055	H32	SLES	1	-13.7752	2.99112	-28.4752	HAL2	1053	0	0	0	0.09	
+1056	C4	SLES	1	-13.6901	2.14265	-26.4372	CTL2	1053	1057	1058	1059	-0.18	
+1057	H41	SLES	1	-13.1994	1.20073	-26.1145	HAL2	1056	0	0	0	0.09	
+1058	H42	SLES	1	-14.6303	2.25552	-25.8556	HAL2	1056	0	0	0	0.09	
+1059	C5	SLES	1	-12.7275	3.37182	-26.1096	CTL2	1056	1060	1061	1062	-0.18	
+1060	H51	SLES	1	-12.2365	3.70894	-27.0492	HAL2	1059	0	0	0	0.09	
+1061	H52	SLES	1	-13.339	4.21774	-25.7206	HAL2	1059	0	0	0	0.09	
+1062	C6	SLES	1	-11.6151	3.0155	-25.0528	CTL2	1059	1063	1064	1065	-0.18	
+1063	H61	SLES	1	-10.8614	2.34958	-25.5298	HAL2	1062	0	0	0	0.09	
+1064	H62	SLES	1	-11.097	3.9529	-24.7424	HAL2	1062	0	0	0	0.09	
+1065	C7	SLES	1	-12.1893	2.30836	-23.7845	CTL2	1062	1066	1067	1068	-0.18	
+1066	H71	SLES	1	-12.3366	1.22826	-24.0068	HAL2	1065	0	0	0	0.09	
+1067	H72	SLES	1	-13.1823	2.74761	-23.5411	HAL2	1065	0	0	0	0.09	
+1068	C8	SLES	1	-11.2606	2.44631	-22.5524	CTL2	1065	1069	1070	1071	-0.18	
+1069	H81	SLES	1	-10.2134	2.2201	-22.8585	HAL2	1068	0	0	0	0.09	
+1070	H82	SLES	1	-11.293	3.49844	-22.1883	HAL2	1068	0	0	0	0.09	
+1071	C9	SLES	1	-11.6662	1.49774	-21.3965	CTL2	1068	1072	1073	1074	-0.18	
+1072	H91	SLES	1	-11.6622	0.448382	-21.7696	HAL2	1071	0	0	0	0.09	
+1073	H92	SLES	1	-12.7027	1.74307	-21.0725	HAL2	1071	0	0	0	0.09	
+1074	C10	SLES	1	-10.7183	1.60334	-20.1784	CTL2	1071	1075	1076	1077	-0.18	
+1075	H10	SLES	1	-9.68524	1.33524	-20.4971	HAL2	1074	0	0	0	0.09	
+1076	H10	SLES	1	-10.7047	2.65705	-19.8185	HAL2	1074	0	0	0	0.09	
+1077	C11	SLES	1	-11.1454	0.674528	-19.0109	CTL2	1074	1078	1079	1080	-0.18	
+1078	H11	SLES	1	-11.1508	-0.378686	-19.374	HAL2	1077	0	0	0	0.09	
+1079	H11	SLES	1	-12.1853	0.93443	-18.7078	HAL2	1077	0	0	0	0.09	
+1080	C12	SLES	1	-10.2238	0.76967	-17.7674	CTL3	1077	1081	1082	1083	-0.27	
+1081	H12	SLES	1	-9.77655	-0.223309	-17.541	HAL3	1080	0	0	0	0.09	
+1082	H12	SLES	1	-10.8046	1.10732	-16.8809	HAL3	1080	0	0	0	0.09	
+1083	H12	SLES	1	-9.40147	1.4954	-17.9497	HAL3	1080	0	0	0	0.09	
+1084	NA	SLES	1	8.80826	9.52799	-42.234	NA	0	0	0	0	1	
+1085	S	SLES	1	5.24522	9.63762	-41.4321	SL	1086	1087	1088	1089	1.33	
+1086	OS1	SLES	1	6.44496	9.18608	-40.3531	OSL	1085	1090	0	0	-0.28	
+1087	OS2	SLES	1	5.57668	10.9762	-41.8746	O2L	1085	0	0	0	-0.65	
+1088	OS3	SLES	1	5.3357	8.71496	-42.5443	O2L	1085	0	0	0	-0.65	
+1089	OS4	SLES	1	3.89992	9.6172	-40.8805	O2L	1085	0	0	0	-0.65	
+1090	C2	SLES	1	5.87991	9.04718	-38.9814	CC32A	1086	1091	1092	1093	-0.11	
+1091	H2A	SLES	1	5.36279	9.99633	-38.6669	HCA2	1090	0	0	0	0.09	
+1092	H2B	SLES	1	5.12982	8.20838	-38.9873	HCA2	1090	0	0	0	0.09	
+1093	C1	SLES	1	7.06104	8.70943	-37.9534	CC32A	1090	1094	1095	1096	-0.01	
+1094	H1B	SLES	1	7.84915	9.49522	-38.0101	HCA2	1093	0	0	0	0.09	
+1095	H1A	SLES	1	7.51671	7.72449	-38.2091	HCA2	1093	0	0	0	0.09	
+1096	O1	SLES	1	6.78209	8.61913	-36.5071	OC30A	1093	1097	0	0	-0.34	
+1097	C2	SLES	1	5.40155	8.44215	-36.1258	CC32A	1096	1098	1099	1100	-0.01	
+1098	H2A	SLES	1	4.93472	9.35824	-36.5378	HCA2	1097	0	0	0	0.09	
+1099	H2B	SLES	1	5.09127	7.57137	-36.7461	HCA2	1097	0	0	0	0.09	
+1100	C1	SLES	1	4.9259	8.23314	-34.6536	CC32A	1097	1101	1102	1103	-0.01	
+1101	H1B	SLES	1	4.69467	9.21721	-34.1908	HCA2	1100	0	0	0	0.09	
+1102	H1A	SLES	1	4.00622	7.61444	-34.6505	HCA2	1100	0	0	0	0.09	
+1103	O1	SLES	1	5.77425	7.65589	-33.6096	OC30A	1100	1104	0	0	-0.34	
+1104	C1	SLES	1	5.05234	6.91791	-32.5569	CTL2	1103	1105	1106	1107	-0.18	
+1105	H11	SLES	1	3.97558	7.12582	-32.693	HAL2	1104	0	0	0	0.09	
+1106	H12	SLES	1	5.25196	5.86719	-32.8526	HAL2	1104	0	0	0	0.09	
+1107	C2	SLES	1	5.44616	7.1319	-31.0419	CTL2	1104	1108	1109	1110	-0.18	
+1108	H21	SLES	1	6.25146	7.89765	-30.9792	HAL2	1107	0	0	0	0.09	
+1109	H22	SLES	1	5.84803	6.17831	-30.6347	HAL2	1107	0	0	0	0.09	
+1110	C3	SLES	1	4.20199	7.60513	-30.1438	CTL2	1107	1111	1112	1113	-0.18	
+1111	H31	SLES	1	4.29928	8.69416	-29.9369	HAL2	1110	0	0	0	0.09	
+1112	H32	SLES	1	3.26472	7.45001	-30.7145	HAL2	1110	0	0	0	0.09	
+1113	C4	SLES	1	4.10031	6.82727	-28.7665	CTL2	1110	1114	1115	1116	-0.18	
+1114	H41	SLES	1	4.48995	7.47822	-27.9562	HAL2	1113	0	0	0	0.09	
+1115	H42	SLES	1	4.73864	5.91873	-28.8125	HAL2	1113	0	0	0	0.09	
+1116	C5	SLES	1	2.60603	6.39339	-28.4149	CTL2	1113	1117	1118	1119	-0.18	
+1117	H51	SLES	1	1.89935	6.99559	-29.0276	HAL2	1116	0	0	0	0.09	
+1118	H52	SLES	1	2.46626	5.32189	-28.6856	HAL2	1116	0	0	0	0.09	
+1119	C6	SLES	1	2.25295	6.58716	-26.892	CTL2	1116	1120	1121	1122	-0.18	
+1120	H61	SLES	1	2.15425	7.67506	-26.678	HAL2	1119	0	0	0	0.09	
+1121	H62	SLES	1	1.2686	6.10606	-26.6845	HAL2	1119	0	0	0	0.09	
+1122	C7	SLES	1	3.32823	5.97611	-25.9388	CTL2	1119	1123	1124	1125	-0.18	
+1123	H71	SLES	1	4.1756	6.69055	-25.8424	HAL2	1122	0	0	0	0.09	
+1124	H72	SLES	1	3.72053	5.03638	-26.3875	HAL2	1122	0	0	0	0.09	
+1125	C8	SLES	1	2.76828	5.66649	-24.528	CTL2	1122	1126	1127	1128	-0.18	
+1126	H81	SLES	1	2.17707	6.54075	-24.1709	HAL2	1125	0	0	0	0.09	
+1127	H82	SLES	1	2.08291	4.79087	-24.5927	HAL2	1125	0	0	0	0.09	
+1128	C9	SLES	1	3.88728	5.3589	-23.5016	CTL2	1125	1129	1130	1131	-0.18	
+1129	H91	SLES	1	4.58875	6.2229	-23.4593	HAL2	1128	0	0	0	0.09	
+1130	H92	SLES	1	4.45995	4.46812	-23.8452	HAL2	1128	0	0	0	0.09	
+1131	C10	SLES	1	3.3357	5.08745	-22.0819	CTL2	1128	1132	1133	1134	-0.18	
+1132	H10	SLES	1	2.78247	5.98735	-21.7285	HAL2	1131	0	0	0	0.09	
+1133	H10	SLES	1	2.61732	4.2378	-22.1272	HAL2	1131	0	0	0	0.09	
+1134	C11	SLES	1	4.45665	4.74958	-21.0635	CTL2	1131	1135	1136	1137	-0.18	
+1135	H11	SLES	1	5.16868	5.60512	-21.0167	HAL2	1134	0	0	0	0.09	
+1136	H11	SLES	1	5.01828	3.86017	-21.4302	HAL2	1134	0	0	0	0.09	
+1137	C12	SLES	1	3.93397	4.45579	-19.6334	CTL3	1134	1138	1139	1140	-0.27	
+1138	H12	SLES	1	4.37658	5.17114	-18.9056	HAL3	1137	0	0	0	0.09	
+1139	H12	SLES	1	4.20832	3.42246	-19.3263	HAL3	1137	0	0	0	0.09	
+1140	H12	SLES	1	2.82705	4.55381	-19.5981	HAL3	1137	0	0	0	0.09	
Index: tests/regression/Filling/FillSurface/post/water_cube.xyz
===================================================================
--- tests/regression/Filling/FillSurface/post/water_cube.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/water_cube.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,80 @@
+78
+	Created by molecuilder on Fri Sep  5 19:26:52 2014, time step 0
+O	10.438	10.438	14.562
+H	10.1066	9.60228	14.7089
+H	9.89343	10.3977	15.2911
+O	10.438	14.562	14.562
+H	10.1066	15.3977	14.7089
+H	9.89343	14.6023	15.2911
+O	10.438	14.562	10.438
+H	10.3977	15.1066	9.70885
+H	9.60228	14.8934	10.2911
+O	10.438	10.438	10.438
+H	10.3977	9.89343	9.70885
+H	9.60228	10.1066	10.2911
+O	10.5364	12.5	14.4636
+H	9.64342	12.5	14.6434
+H	10.3566	12.5	15.3566
+O	10.5364	14.4636	12.5
+H	10.2521	15.2521	12.1434
+H	9.74786	14.7479	12.8566
+O	10.5364	12.5	10.5364
+H	10.3566	12.5	9.64342
+H	9.64342	12.5	10.3566
+O	10.5364	10.5364	12.5
+H	10.2521	9.74786	12.1434
+H	9.74786	10.2521	12.8566
+O	12.5	10.5364	14.4636
+H	13.0043	10	15
+H	11.9957	10	15
+O	12.5	14.4636	14.4636
+H	13.0043	15	15
+H	11.9957	15	15
+O	12.5	14.4636	10.5364
+H	13.0043	15	10
+H	11.9957	15	10
+O	12.5	10.5364	10.5364
+H	13.0043	10	10
+H	11.9957	10	10
+O	12.5	12.5	15.7586
+H	13.0043	12.5	15
+H	11.9957	12.5	15
+O	12.5	14.2414	12.5
+H	13.0043	15	12.5
+H	11.9957	15	12.5
+O	12.5	12.5	10.7586
+H	13.0043	12.5	10
+H	11.9957	12.5	10
+O	12.5	10.7586	12.5
+H	13.0043	10	12.5
+H	11.9957	10	12.5
+O	14.562	10.438	14.562
+H	15.1066	10.3977	15.2911
+H	14.8934	9.60228	14.7089
+O	14.562	14.562	14.562
+H	15.1066	14.6023	15.2911
+H	14.8934	15.3977	14.7089
+O	14.562	14.562	10.438
+H	15.3977	14.8934	10.2911
+H	14.6023	15.1066	9.70885
+O	14.562	10.438	10.438
+H	15.3977	10.1066	10.2911
+H	14.6023	9.89343	9.70885
+O	14.4636	12.5	14.4636
+H	14.6434	12.5	15.3566
+H	15.3566	12.5	14.6434
+O	14.4636	14.4636	12.5
+H	15.2521	14.7479	12.8566
+H	14.7479	15.2521	12.1434
+O	14.4636	12.5	10.5364
+H	15.3566	12.5	10.3566
+H	14.6434	12.5	9.64342
+O	14.4636	10.5364	12.5
+H	15.2521	10.2521	12.8566
+H	14.7479	9.74786	12.1434
+O	10.7586	12.5	12.5
+H	10	12.5	11.9957
+H	10	12.5	13.0043
+O	14.2414	12.5	12.5
+H	15	12.5	13.0043
+H	15	12.5	11.9957
Index: tests/regression/Filling/FillSurface/post/water_cylinder.xyz
===================================================================
--- tests/regression/Filling/FillSurface/post/water_cylinder.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/water_cylinder.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,98 @@
+96
+	Created by molecuilder on Fri Sep  5 19:45:57 2014, time step 0
+O	15	10	-19.2414
+H	15.5043	10	-20
+H	14.4957	10	-20
+O	14.2414	10	-6.66667
+H	15	10	-6.16238
+H	15	10	-7.17095
+O	14.2414	10	6.66667
+H	15	10	7.17095
+H	15	10	6.16238
+O	15	10	20.7586
+H	15.5043	10	20
+H	14.4957	10	20
+O	13.5355	13.5355	-19.2414
+H	14.0398	13.5355	-20
+H	13.0312	13.5355	-20
+O	12.9991	12.9991	-6.66667
+H	13.7877	13.2834	-6.31008
+H	13.2834	13.7877	-7.02325
+O	12.9991	12.9991	6.66667
+H	13.7877	13.2834	7.02325
+H	13.2834	13.7877	6.31008
+O	13.5355	13.5355	20.7586
+H	14.0398	13.5355	20
+H	13.0312	13.5355	20
+O	10	15	-19.2414
+H	10.5043	15	-20
+H	9.49572	15	-20
+O	10	14.2414	-6.66667
+H	10.5043	15	-6.66667
+H	9.49572	15	-6.66667
+O	10	14.2414	6.66667
+H	10.5043	15	6.66667
+H	9.49572	15	6.66667
+O	10	15	20.7586
+H	10.5043	15	20
+H	9.49572	15	20
+O	6.46447	13.5355	-19.2414
+H	6.96875	13.5355	-20
+H	5.96018	13.5355	-20
+O	7.00088	12.9991	-6.66667
+H	6.71661	13.7877	-7.02325
+H	6.21232	13.2834	-6.31008
+O	7.00088	12.9991	6.66667
+H	6.71661	13.7877	6.31008
+H	6.21232	13.2834	7.02325
+O	6.46447	13.5355	20.7586
+H	6.96875	13.5355	20
+H	5.96018	13.5355	20
+O	5	10	-19.2414
+H	5.50428	10	-20
+H	4.49572	10	-20
+O	5.7586	10	-6.66667
+H	5	10	-7.17095
+H	5	10	-6.16238
+O	5.7586	10	6.66667
+H	5	10	6.16238
+H	5	10	7.17095
+O	5	10	20.7586
+H	5.50428	10	20
+H	4.49572	10	20
+O	6.46447	6.46447	-19.2414
+H	6.96875	6.46447	-20
+H	5.96018	6.46447	-20
+O	7.00088	7.00088	-6.66667
+H	6.71661	6.21232	-7.02325
+H	6.21232	6.71661	-6.31008
+O	7.00088	7.00088	6.66667
+H	6.71661	6.21232	6.31008
+H	6.21232	6.71661	7.02325
+O	6.46447	6.46447	20.7586
+H	6.96875	6.46447	20
+H	5.96018	6.46447	20
+O	10	5	-19.2414
+H	10.5043	5	-20
+H	9.49572	5	-20
+O	10	5.7586	-6.66667
+H	10.5043	5	-6.66667
+H	9.49572	5	-6.66667
+O	10	5.7586	6.66667
+H	10.5043	5	6.66667
+H	9.49572	5	6.66667
+O	10	5	20.7586
+H	10.5043	5	20
+H	9.49572	5	20
+O	13.5355	6.46447	-19.2414
+H	14.0398	6.46447	-20
+H	13.0312	6.46447	-20
+O	12.9991	7.00088	-6.66667
+H	13.7877	6.71661	-6.31008
+H	13.2834	6.21232	-7.02325
+O	12.9991	7.00088	6.66667
+H	13.7877	6.71661	7.02325
+H	13.2834	6.21232	6.31008
+O	13.5355	6.46447	20.7586
+H	14.0398	6.46447	20
+H	13.0312	6.46447	20
Index: tests/regression/Filling/FillSurface/post/water_sphere.xyz
===================================================================
--- tests/regression/Filling/FillSurface/post/water_sphere.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/water_sphere.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,62 @@
+60
+	Created by molecuilder on Fri Sep  5 19:45:57 2014, time step 0
+O	10.7605	9.17282	14.0899
+H	10.9471	9.5184	14.9118
+H	10.846	8.53134	14.7309
+O	8.10923	9.35741	13.7419
+H	7.42444	8.95329	14.1863
+H	8.11766	9.53166	14.6359
+O	8.97129	12.3767	13.3589
+H	9.149	13.1312	13.8374
+H	8.42559	12.4724	14.082
+O	12.3528	11.9346	12.9515
+H	12.7676	11.8611	13.7591
+H	12.7795	12.7002	13.1996
+O	13.0043	8.3917	12.5253
+H	13.4206	8.4388	13.3341
+H	13.6627	7.76929	12.6197
+O	9.89027	6.30777	12.0844
+H	10.3743	5.62506	12.4442
+H	9.36702	5.66972	12.4703
+O	6.52653	8.19445	11.6323
+H	5.85976	7.58572	11.5113
+H	5.9508	8.1573	12.3372
+O	6.5258	12.1322	11.1718
+H	5.94119	12.8005	10.9683
+H	5.86764	12.2267	11.7944
+O	9.95332	14.1821	10.7054
+H	10.4492	14.9366	10.826
+H	9.44076	14.9235	10.8371
+O	13.532	12.3364	10.2355
+H	14.2977	12.5094	10.6976
+H	14.0297	12.9993	9.85768
+O	13.885	8.31448	9.7645
+H	14.6833	8.18692	10.1843
+H	14.4764	7.83911	9.26047
+O	10.6825	5.87372	9.29463
+H	11.2976	5.2034	9.24962
+H	10.3114	5.06803	9.08733
+O	6.9503	7.29523	8.82823
+H	6.70485	6.63029	8.25605
+H	6.10484	6.99264	8.98124
+O	6.26514	11.1729	8.36768
+H	5.81905	11.4714	7.63167
+H	5.37521	11.2941	8.51979
+O	9.24883	13.6167	7.91557
+H	9.60815	14.3146	7.45345
+H	8.62079	14.2125	7.63207
+O	12.6783	12.107	7.47474
+H	13.5355	12.3847	7.34152
+H	12.779	12.583	6.70465
+O	12.6538	8.50475	7.04852
+H	13.5163	8.30291	6.83615
+H	12.7405	8.17173	6.20511
+O	9.40099	7.48045	6.64105
+H	9.79252	7.0062	5.96906
+H	8.79518	7.05342	6.1115
+O	8.0262	10.3034	6.25814
+H	8.11944	10.3666	5.35421
+H	7.22691	10.3488	5.82356
+O	10.6048	10.947	5.91015
+H	11.212	11.1082	5.25056
+H	10.2139	11.1245	5.10675
Index: tests/regression/Filling/FillSurface/post/water_undo.xyz
===================================================================
--- tests/regression/Filling/FillSurface/post/water_undo.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
+++ tests/regression/Filling/FillSurface/post/water_undo.xyz	(revision df9f200764a5636d8eb51224f34c27dbd7463b9a)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder on Fri Sep  5 19:29:26 2014, time step 0
+O	0.0848927	0	0.0848927
+H	0.589177	0	-0.673709
+H	-0.419391	0	-0.673709
