# Crippen, J. Chem. Inf. Model., Vol. 48, No. 10, 2008, 2042-2053
# node	parent	children	FP	SMARTS	Y/N	pKa_cal	pKa_range
1	0	1	0		100	5.9131093	17.32
2	1	1	1001	[#8,#16,#34,#52,#84;H]C(=O)	1	3.6849957	5.9569998
3	1	1	1001	[#8,#16,#34,#52,#84;H]C(=O)	0	7.206913	17.32
4	2	1	1002	[OH][$(*!-*)](=O)*(~*)~*	1	3.5348868	5.8769999
5	2	1	1002	[OH][$(*!-*)](=O)*(~*)~*	0	3.8580179	4.7600002
6	3	1	1003	[N+][#6!a]	1	8.0126829	12.95
7	3	1	1003	[N+][#6!a]	0	6.6583519	17.32
8	4	1	1004	a[!#1;!#6]	1	3.3259532	3.9880004
9	4	1	1004	a[!#1;!#6]	0	3.6821997	5.8769999
10	5	1	1005	[$(*!-*)]A[!#1;!#6]	1	3.5034473	4.7600002
11	5	1	1005	[$(*!-*)]A[!#1;!#6]	0	4.3926439	2.9300001
12	6	1	1006	[#7]~[v4]	1	6.0435925	12.95
13	6	1	1006	[#7]~[v4]	0	8.8268824	10.469999
14	7	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	1	7.2914996	12.400001
15	7	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	0	6.0733781	17.32
16	8	1	1008	*~*~*~*~*~*~*~*~*	1	3.1727123	3.9880004
17	8	1	1008	*~*~*~*~*~*~*~*~*	0	3.6324346	1.8
18	9	1	1005	[$(*!-*)]A[!#1;!#6]	1	3.265425	5.8569999
19	9	1	1005	[$(*!-*)]A[!#1;!#6]	0	4.4712934	2.6500001
20	10	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	3.146276	2.7900002
21	10	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.8155389	4.7600002
22	11	1	1010	[r6]	1	4.396791	2.9300001
23	11	1	1010	[r6]	0	4.3898973	2.0599999
24	12	1	1011	[av3]a([+])[av3]	1	4.7069025	8.0500002
25	12	1	1011	[av3]a([+])[av3]	0	7.1868138	12.95
26	13	1	1010	[r6]	1	8.7954359	7.3299999
27	13	1	1010	[r6]	0	8.860033	10.469999
28	14	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	6.7207484	12.400001
29	14	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	8.0319338	9.6499996
30	15	1	1013	[#7!H0;+1]	1	4.1262364	11.04
31	15	1	1013	[#7!H0;+1]	0	9.8586216	15.45
32	16	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	3.6427341	2.9200003
33	16	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	2.6838901	3.8780003
34	17	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	3.6454167	1.0799999
35	17	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.6240592	1.8
36	18	1	1016	[!#1;!#6]AA[!#1;!#6]	1	2.56425	5.8569999
37	18	1	1016	[!#1;!#6]AA[!#1;!#6]	0	3.7220039	4.1799998
38	19	1	1017	[$(*!-*);!r][r]	1	4.4238501	2.6500001
39	19	1	1017	[$(*!-*);!r][r]	0	4.5661802	1.6700001
40	20	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	3.3222473	1.7
41	20	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	2.7566249	2.7900002
42	21	1	1017	[$(*!-*);!r][r]	1	4.066709	2.6003332
43	21	1	1017	[$(*!-*);!r][r]	0	3.5691986	4.7600002
44	22	1	1018	a-a	1	4.2988214	0.6619997
45	22	1	1018	a-a	0	4.4338603	2.9300001
46	23	1	1019	*~*~*~*~*~*~*~*	1	4.4518595	1.8299999
47	23	1	1019	*~*~*~*~*~*~*~*	0	4.3458352	2.0100002
48	24	1	1020	[#8,#16,#34,#52,#84;H0]	1	4.1877918	6.053
49	24	1	1020	[#8,#16,#34,#52,#84;H0]	0	5.0107722	8.0500002
50	25	1	1021	[$(*!-*)][A+]	1	5.9317083	12.95
51	25	1	1021	[$(*!-*)][A+]	0	8.5813751	7.3499994
52	26	1	1022	a[!#9;!#17;!#35;!#53;!#85]	1	8.6009254	4.7900004
53	26	1	1022	a[!#9;!#17;!#35;!#53;!#85]	0	9.1878099	7.3299999
54	27	1	1023	[!#1;!#6;!#7]	1	8.1421814	10.469999
55	27	1	1023	[!#1;!#6;!#7]	0	10.308788	3.4900002
56	28	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	5.9926453	10.271
57	28	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	7.4191327	12.400001
58	29	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	8.5852175	5.0780001
59	29	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	7.363039	9.6499996
60	30	1	1026	[CH3]	1	4.6346602	7.8200002
61	30	1	1026	[CH3]	0	3.5315626	10.94
62	31	1	1006	[#7]~[v4]	1	8.2907038	13.39
63	31	1	1006	[#7]~[v4]	0	11.451828	8.3800001
64	32	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.117681	2.8599999
65	32	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.059155	1.5100002
66	33	1	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	1	2.0526297	2.618
67	33	1	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	0	3.4249349	3.46
68	34	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.7397223	0.44833326
69	34	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.605	1.0799999
70	35	1	1026	[CH3]	1	3.7150588	1.5599999
71	35	1	1026	[CH3]	0	3.5135596	1.773
72	36	1	1029	A[#9,#17,#35,#53,#85]	1	2.0886874	3.447
73	36	1	1029	A[#9,#17,#35,#53,#85]	0	3.1983333	5.6599998
74	37	1	1030	[OH]AA!-*	1	3.2857575	3.79
75	37	1	1030	[OH]AA!-*	0	3.993629	2.4100001
76	38	1	1031	[r3]	1	4.4317813	1.4600003
77	38	1	1031	[r3]	0	4.4201179	2.6500001
78	39	1	1032	C([CH3])[CH3]	1	4.731389	0.69199991
79	39	1	1032	C([CH3])[CH3]	0	4.4732499	1.6700001
80	40	1	1033	[$(*!-*)][Ov2]	1	3.1561568	1.7
81	40	1	1033	[$(*!-*)][Ov2]	0	3.5239286	0.98000002
82	41	1	1034	[#7]~*~[v4]	1	1.7861111	0.46000004
83	41	1	1034	[#7]~*~[v4]	0	3.2163422	2.5500002
84	42	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	4.2676849	1.3499999
85	42	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	3.8406112	2.3143334
86	43	1	1036	[OH]C(=O)A=A	1	4.2876987	2.6599998
87	43	1	1036	[OH]C(=O)A=A	0	2.8506987	4.6000004
88	44	1	1037	Cl	1	4.4123573	0.63399982
89	44	1	1037	Cl	0	4.1852856	0.39199972
90	45	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.4596558	2
91	45	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.4162726	2.45
92	46	1	1026	[CH3]	1	4.5865264	1.8299999
93	46	1	1026	[CH3]	0	4.2550392	1.1005099
94	47	1	1039	[CH2][CH2][CH2]	1	4.6342835	0.8166666
95	47	1	1039	[CH2][CH2][CH2]	0	4.2634215	2.0100002
96	48	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	4.095294	2.9099998
97	48	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	4.4124284	6.053
98	49	1	1041	[*;$(*!-*)]A(A)A	1	5.5082502	7.6400003
99	49	1	1041	[*;$(*!-*)]A(A)A	0	4.536984	6.8266668
100	50	1	1042	A=A	1	5.8778572	12.95
101	50	1	1042	A=A	0	5.9912281	6.0000005
102	51	1	1041	[*;$(*!-*)]A(A)A	1	8.6927776	6.27
103	51	1	1041	[*;$(*!-*)]A(A)A	0	8.4699726	7.3499994
104	52	1	1004	a[!#1;!#6]	1	8.5371056	4.02
105	52	1	1004	a[!#1;!#6]	0	8.6615553	4.7900004
106	53	1	1023	[!#1;!#6;!#7]	1	8.2677526	7.2299995
107	53	1	1023	[!#1;!#6;!#7]	0	10.587898	3.0199995
108	54	1	1019	*~*~*~*~*~*~*~*	1	8.3377981	3.9299998
109	54	1	1019	*~*~*~*~*~*~*~*	0	7.9697738	10.469999
110	55	1	1039	[CH2][CH2][CH2]	1	10.749697	1.3299999
111	55	1	1039	[CH2][CH2][CH2]	0	10.014849	3.1699996
112	56	1	1043	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~O	1	5.4700308	9.7709999
113	56	1	1043	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~O	0	6.698175	6.7999992
114	57	1	1042	A=A	1	5.6195931	11.67
115	57	1	1042	A=A	0	8.826045	7.7333336
116	58	1	1026	[CH3]	1	9.0913334	3.1700001
117	58	1	1026	[CH3]	0	8.1803246	5.0579996
118	59	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	8.4745455	6.2590008
119	59	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	5.8148689	9.6499996
120	60	1	1045	[#7;!H0;v1]	1	3.9809504	3.9200001
121	60	1	1045	[#7;!H0;v1]	0	5.1381936	7.7700005
122	61	1	1021	[$(*!-*)][A+]	1	2.7471666	6.4200001
123	61	1	1021	[$(*!-*)][A+]	0	4.1641397	9.6399994
124	62	1	1046	[!#1;!#6;!H0;v1]	1	9.4651995	5.3699999
125	62	1	1046	[!#1;!#6;!H0;v1]	0	7.5180087	13.39
126	63	1	1019	*~*~*~*~*~*~*~*	1	11.008276	5.7799997
127	63	1	1019	*~*~*~*~*~*~*~*	0	11.841616	8.3800001
128	64	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.5316668	1.8099999
129	64	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.7569697	2.79
130	65	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	4.3430557	0.6900003
131	65	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	3.5945909	1.4899998
132	66	1	1037	Cl	1	2.1810668	1.5526667
133	66	1	1037	Cl	0	1.9770784	2.618
134	67	1	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.1972728	1.02
135	67	1	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.633625	3.46
136	68	0	1037	Cl	1	3.6366668	0.38999987
137	68	0	1037	Cl	0	3.8427777	0.098333359
138	69	0	1010	[r6]	1	4.0374999	0.2249999
139	69	1	1010	[r6]	0	3.4319999	0.75999999
140	70	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	3.3566666	0.65999985
141	70	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.9105453	1.5599999
142	71	1	1019	*~*~*~*~*~*~*~*	1	3.1121428	0.92999983
143	71	1	1019	*~*~*~*~*~*~*~*	0	3.9149761	1.3345001
144	72	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	1	1.4754705	2.8470001
145	72	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	0	2.7836666	1.0899999
146	73	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	2.9053845	5.6599998
147	73	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	3.5445454	1.76
148	74	1	1051	[OH]AA~[!#1;!#6]	1	1.97	1.4
149	74	1	1051	[OH]AA~[!#1;!#6]	0	3.857826	3.2200003
150	75	1	1026	[CH3]	1	3.8869462	1.3
151	75	1	1026	[CH3]	0	4.1439548	2.1500001
152	76	1	1019	*~*~*~*~*~*~*~*	1	4.5328569	0.61000013
153	76	1	1019	*~*~*~*~*~*~*~*	0	4.3531666	1.4600003
154	77	1	1039	[CH2][CH2][CH2]	1	4.9965277	0.99000025
155	77	1	1039	[CH2][CH2][CH2]	0	4.1057124	1.8850002
156	78	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.533	0.34499979
157	78	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.9793749	0.17549992
158	79	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	4.4850001	1.6700001
159	79	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	4.4693332	0.88199997
160	80	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	3.0852647	0.73000002
161	80	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.2270491	1.7
162	81	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	3.5983334	0.38000011
163	81	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.4886842	0.98000002
164	82	1	1003	[N+][#6!a]	1	1.8609999	0.32500005
165	82	1	1003	[N+][#6!a]	0	1.6925	0.23000002
166	83	1	1026	[CH3]	1	3.3699999	1.47
167	83	1	1026	[CH3]	0	3.0780501	2.5500002
168	84	1	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.3935385	0.88999987
169	84	1	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.1508212	1.1099997
170	85	1	1054	[OH]C(=O)A=A[*!r]	1	3.3377779	0.25
171	85	1	1054	[OH]C(=O)A=A[*!r]	0	4.1423111	2.3143334
172	86	1	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	1	4.6064286	2.6399999
173	86	1	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	0	4.1702719	1.6199999
174	87	1	1030	[OH]AA!-*	1	2.1786203	2.04
175	87	1	1030	[OH]AA!-*	0	4.362875	4.1300001
176	88	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.2740002	0.63399982
177	88	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.5968332	0.051499844
178	89	0	1057	I	1	4.125	0.13999987
179	89	1	1057	I	0	4.2305002	0.37599993
180	90	1	1026	[CH3]	1	4.3826876	0.13849974
181	90	1	1026	[CH3]	0	4.5476193	2
182	91	1	1058	O=A~A~A~A~[!#1;!#6]	1	3.9725001	2.45
183	91	1	1058	O=A~A~A~A~[!#1;!#6]	0	4.5148888	1.6099999
184	92	1	1058	O=A~A~A~A~[!#1;!#6]	1	4.7687502	1.0700002
185	92	1	1058	O=A~A~A~A~[!#1;!#6]	0	4.454	1.8299999
186	93	1	1008	*~*~*~*~*~*~*~*~*	1	4.4917517	0.48050976
187	93	1	1008	*~*~*~*~*~*~*~*~*	0	4.0521431	0.8599999
188	94	1	1026	[CH3]	1	4.7021389	0.8166666
189	94	1	1026	[CH3]	0	4.5325003	0.099999905
190	95	1	1026	[CH3]	1	4.4561667	1.4933336
191	95	1	1026	[CH3]	0	3.9372373	1.6792498
192	96	1	1059	[#9,#17,#35,#53,#85;H0]	1	3.3999999	2.9099998
193	96	1	1059	[#9,#17,#35,#53,#85;H0]	0	4.3849998	1.3600001
194	97	1	1017	[$(*!-*);!r][r]	1	3.62675	6.053
195	97	0	1017	[$(*!-*);!r][r]	0	5.46	1.3299999
196	98	1	1023	[!#1;!#6;!#7]	1	4.573	7.6400003
197	98	1	1023	[!#1;!#6;!#7]	0	6.4435	3.4500003
198	99	1	1060	[CH2][CH2][CH3]	1	4.9109526	1.0950003
199	99	1	1060	[CH2][CH2][CH3]	0	4.3499999	6.8266668
200	100	1	1034	[#7]~*~[v4]	1	2.9145	8.665
201	100	1	1034	[#7]~*~[v4]	0	8.5718184	12.309999
202	101	1	1041	[*;$(*!-*)]A(A)A	1	6.935926	6.0000005
203	101	1	1041	[*;$(*!-*)]A(A)A	0	5.1410003	2.7899997
204	102	1	1056	A#A	1	8.3599997	3.1500006
205	102	1	1056	A#A	0	9.1087503	6.27
206	103	1	1061	[$(*!-*)]*C	1	7.2093749	4.0550003
207	103	1	1061	[$(*!-*)]*C	0	9.4784498	7.3499994
208	104	1	1046	[!#1;!#6;!H0;v1]	1	9.1554165	2.6299996
209	104	1	1046	[!#1;!#6;!H0;v1]	0	8.0874243	4.02
210	105	1	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	1	8.0268755	3.3800001
211	105	1	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	0	9.0846758	4.7900004
212	106	1	1034	[#7]~*~[v4]	1	7.6404228	7.2299995
213	106	1	1034	[#7]~*~[v4]	0	8.6384468	4.02
214	107	1	1053	[#7]~*~[v3]	1	10.20881	2.9799995
215	107	1	1053	[#7]~*~[v3]	0	10.75375	1.1966667
216	108	1	1063	[#7][CH3]	1	8.2049999	1.5899997
217	108	1	1063	[#7][CH3]	0	8.443121	3.9299998
218	109	1	1046	[!#1;!#6;!H0;v1]	1	8.7135057	5.29
219	109	1	1046	[!#1;!#6;!H0;v1]	0	7.2508335	10.469999
220	110	1	1064	[#7;!H0;v2]	1	11.077167	0.55000019
221	110	1	1064	[#7;!H0;v2]	0	10.476806	0.86999989
222	111	1	1045	[#7;!H0;v1]	1	10.370682	1.8400002
223	111	1	1045	[#7;!H0;v1]	0	9.8369322	3.1699996
224	112	1	1065	[A+]aaa[A+]	1	3.4438627	4.0809999
225	112	1	1065	[A+]aaa[A+]	0	6.4009728	8.1199999
226	113	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	5.7777777	2.7899997
227	113	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	7.4512272	6.4899998
228	114	1	1066	[#8,#16,#34,#52,#84]~[$(*!-*)]~/[$(*!-*)]=[$(*!-*)]~/[#8,#16,#34,#52,#84]	1	2.8123529	3.9099998
229	114	1	1066	[#8,#16,#34,#52,#84]~[$(*!-*)]~/[$(*!-*)]=[$(*!-*)]~/[#8,#16,#34,#52,#84]	0	7.4550962	8.1199999
230	115	1	1067	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	1	7.9341288	7.7333336
231	115	1	1067	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	0	9.4206562	3.4599996
232	116	1	1005	[$(*!-*)]A[!#1;!#6]	1	8.3461361	1.3400002
233	116	1	1005	[$(*!-*)]A[!#1;!#6]	0	9.41922	3.1700001
234	117	1	1048	aA=O	1	7.7554636	3.7180004
235	117	1	1048	aA=O	0	8.6244965	4.9499993
236	118	1	1069	[$(*!-*)]C(=O)C	1	7.1321211	5.9500008
237	118	1	1069	[$(*!-*)]C(=O)C	0	9.2263031	2.0630007
238	119	1	1020	[#8,#16,#34,#52,#84;H0]	1	4.6513848	5.1600003
239	119	1	1020	[#8,#16,#34,#52,#84;H0]	0	6.8232222	9.6499996
240	120	1	1023	[!#1;!#6;!#7]	1	3.6085715	3.9200001
241	120	1	1023	[!#1;!#6;!#7]	0	4.5733714	1.3900001
242	121	1	1023	[!#1;!#6;!#7]	1	4.5007672	7.7700005
243	121	1	1023	[!#1;!#6;!#7]	0	6.0223656	3.4066668
244	122	1	1008	*~*~*~*~*~*~*~*~*	1	2.4969001	6.4200001
245	122	1	1008	*~*~*~*~*~*~*~*~*	0	2.9974334	3.6600001
246	123	1	1008	*~*~*~*~*~*~*~*~*	1	4.7078376	5.4300003
247	123	1	1008	*~*~*~*~*~*~*~*~*	0	3.3594666	9.6399994
248	124	1	1016	[!#1;!#6]AA[!#1;!#6]	1	9.2833328	5.3699999
249	124	1	1016	[!#1;!#6]AA[!#1;!#6]	0	9.5675001	1.8600006
250	125	1	1070	[#7]~*(~*~*)~*~*	1	8.0931578	13.39
251	125	1	1070	[#7]~*(~*~*)~*~*	0	6.9428596	10.23
252	126	1	1016	[!#1;!#6]AA[!#1;!#6]	1	11.789	2.0900002
253	126	1	1016	[!#1;!#6]AA[!#1;!#6]	0	9.2733335	5.3000002
254	127	1	1071	[OH]C	1	13.61614	6.2833328
255	127	1	1071	[OH]C	0	9.4333334	4.1500006
256	128	1	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	2.98	0.4000001
257	128	1	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	2.2114286	1.8099999
258	129	0	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.1849999	2.79
259	129	1	1049	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.884074	0.79999971
260	130	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.13625	0.39999986
261	130	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.5085001	0.26000023
262	131	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	3.3428571	0.5
263	131	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	4.0351248	1.3599999
264	132	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.155	0.50999999
265	132	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	2.1984444	1.5526667
266	133	1	1074	[OH]C(=O)[*;$(*!-*)][*;$(*!-*)][*;$(*!-*)]~O	1	1.527125	1.4679999
267	133	1	1074	[OH]C(=O)[*;$(*!-*)][*;$(*!-*)][*;$(*!-*)]~O	0	2.377037	2.1100001
268	134	1	1075	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	2.9025002	0.44000006
269	134	1	1075	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	3.3657143	0.8900001
270	135	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	4.3272223	0.6900003
271	135	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	2.940028	3.0945001
272	139	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	3.1916666	0.33000016
273	139	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.7925	0.13999987
274	140	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	3.27	0.65999985
275	140	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	3.4433334	0.3599999
276	141	1	1010	[r6]	1	3.8026667	1.5599999
277	141	1	1010	[r6]	0	4.04	0.54999971
278	142	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	2.9549999	0.66999984
279	142	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	3.23	0.75999999
280	143	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	3.7003667	0.98149991
281	143	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.4514999	0.003000259
282	144	1	1078	A([!#1;!#6])([!#1;!#6])[!#1;!#6]	1	0.90133333	2.6070001
283	144	1	1078	A([!#1;!#6])([!#1;!#6])[!#1;!#6]	0	1.7886363	1.5500001
284	145	1	1026	[CH3]	1	2.9656248	0.38000011
285	145	1	1026	[CH3]	0	2.5757143	1.0899999
286	146	0	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.8975	5.6599998
287	146	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	1.318	0.47000003
288	147	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	2.9300001	1.3999999
289	147	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	3.8957143	0.3900001
290	148	1	1048	aA=O	1	1.37625	0.11000001
291	148	1	1048	aA=O	0	2.3658333	0.77999997
292	149	1	1019	*~*~*~*~*~*~*~*	1	3.49125	2.77
293	149	1	1019	*~*~*~*~*~*~*~*	0	4.6957145	0.82999992
294	150	1	1079	[r][CH3]	1	3.7918999	1.3
295	150	1	1079	[r][CH3]	0	3.976052	0.82450032
296	151	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	4.7087498	1.77
297	151	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	3.8212142	1.1300001
298	152	0	1010	[r6]	1	4.6533332	0.28000021
299	152	1	1010	[r6]	0	4.4425001	0.61000013
300	153	1	1029	A[#9,#17,#35,#53,#85]	1	3.9749999	0.54999995
301	153	1	1029	A[#9,#17,#35,#53,#85]	0	4.6557002	0.84000015
302	154	0	1008	*~*~*~*~*~*~*~*~*	1	5.0840001	0.99000025
303	154	1	1008	*~*~*~*~*~*~*~*~*	0	4.9340477	0.34250021
304	155	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	3.8513339	0.92999983
305	155	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.2510715	1.8850002
306	156	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	4.6399999	0.11999989
307	156	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	4.4616666	0.19500017
308	158	0	1019	*~*~*~*~*~*~*~*	1	4.3500004	1.4000001
309	158	0	1019	*~*~*~*~*~*~*~*	0	4.6199999	1.4000001
310	159	1	1008	*~*~*~*~*~*~*~*~*	1	4.1948333	0.69000006
311	159	1	1008	*~*~*~*~*~*~*~*~*	0	4.7438335	0.072000027
312	160	1	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	3.0434999	0.73000002
313	160	1	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	3.1145	0.12000012
314	161	1	1079	[r][CH3]	1	3.232625	0.17549992
315	161	1	1079	[r][CH3]	0	3.2253335	1.7
316	162	1	1037	Cl	1	3.645	0.37000012
317	162	1	1037	Cl	0	3.54	0.069999933
318	163	1	1006	[#7]~[v4]	1	3.381	0.23000002
319	163	1	1006	[#7]~[v4]	0	3.527143	0.98000002
320	164	0	1019	*~*~*~*~*~*~*~*	1	1.8833333	0.099999905
321	164	0	1019	*~*~*~*~*~*~*~*	0	1.8275	0.32500005
322	165	0	1039	[CH2][CH2][CH2]	1	1.64	0.22000003
323	165	0	1039	[CH2][CH2][CH2]	0	1.745	0.029999971
324	166	0	1032	C([CH3])[CH3]	1	3.605	0.23000002
325	166	1	1032	C([CH3])[CH3]	0	3.3028572	1.47
326	167	1	1029	A[#9,#17,#35,#53,#85]	1	2.8901	0.56650019
327	167	1	1029	A[#9,#17,#35,#53,#85]	0	3.266	2.5500002
328	168	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	4.4246664	0.88999987
329	168	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.3235002	0.3499999
330	169	1	1048	aA=O	1	3.9452143	1.0065002
331	169	1	1048	aA=O	0	4.3564286	0.64999962
332	170	1	1026	[CH3]	1	3.4100001	0.059999943
333	170	1	1026	[CH3]	0	3.28	0.21000004
334	171	1	1004	a[!#1;!#6]	1	4.2538753	0.53400016
335	171	1	1004	a[!#1;!#6]	0	4.0148096	2.3143334
336	172	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	4.21	2.6399999
337	172	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	5.1350002	0.025000095
338	173	1	1026	[CH3]	1	4.5971365	0.57000017
339	173	1	1026	[CH3]	0	3.5833333	1.0999999
340	174	1	1019	*~*~*~*~*~*~*~*	1	2.0471427	2.04
341	174	1	1019	*~*~*~*~*~*~*~*	0	2.2622879	0.7980001
342	175	1	1016	[!#1;!#6]AA[!#1;!#6]	1	5.362	0.43000031
343	175	0	1016	[!#1;!#6]AA[!#1;!#6]	0	2.6976666	2.9429998
344	176	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	4.3829999	0.63399982
345	176	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	4.165	0.050000191
346	179	0	1083	Br	1	4.1210003	0.1340003
347	179	0	1083	Br	0	4.3400002	0.17999983
348	180	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	4.3868332	0.13849974
349	180	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.3801999	0.061999798
350	181	0	1084	[*;$(*(@*)(@*)@*)]	1	4.4144444	0.51466656
351	181	1	1084	[*;$(*(@*)(@*)@*)]	0	4.6475	2
352	182	0	1017	[$(*!-*);!r][r]	1	4.7200003	0.48000002
353	182	0	1017	[$(*!-*);!r][r]	0	3.2249999	1.4300001
354	183	1	1026	[CH3]	1	4.7021112	0.1500001
355	183	1	1026	[CH3]	0	4.4212775	1.6099999
356	184	0	1029	A[#9,#17,#35,#53,#85]	1	4.9666667	0.03000021
357	184	1	1029	A[#9,#17,#35,#53,#85]	0	4.6500001	1.0700002
358	185	0	1060	[CH2][CH2][CH3]	1	4.9113331	0.058499813
359	185	1	1060	[CH2][CH2][CH3]	0	4.2824998	1.8299999
360	186	0	1039	[CH2][CH2][CH2]	1	4.6802549	0.28050995
361	186	0	1039	[CH2][CH2][CH2]	0	4.3975	0.10999966
362	187	0	1059	[#9,#17,#35,#53,#85;H0]	1	4.0349998	0.28999972
363	187	0	1059	[#9,#17,#35,#53,#85;H0]	0	4.059	0.8599999
364	188	0	1058	O=A~A~A~A~[!#1;!#6]	1	4.4816666	0.8166666
365	188	1	1058	O=A~A~A~A~[!#1;!#6]	0	4.8123751	0.21799994
366	189	0	1029	A[#9,#17,#35,#53,#85]	1	4.5	0
367	189	0	1029	A[#9,#17,#35,#53,#85]	0	4.5650001	0.069999695
368	190	1	1086	C=C	1	4.6483331	0.28000021
369	190	1	1086	C=C	0	4.3841043	1.4933336
370	191	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	3.8773334	1.23
371	191	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	3.9885833	1.3692498
372	192	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	2.5050001	0.009999991
373	192	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	3.9966667	2.1299999
374	193	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	4.4425001	0.4000001
375	193	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	4.3562498	1.3600001
376	194	0	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.5799999	0.059999704
377	194	0	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.6735001	6.053
378	196	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	1	8.1975002	0.21000004
379	196	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	0	2.1566668	3.5699999
380	197	1	1063	[#7][CH3]	1	5.7896667	2.9333329
381	197	1	1063	[#7][CH3]	0	7.0973334	1.8100004
382	198	0	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	1	4.3400002	0.44000006
383	198	1	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	0	5.1393332	0.12833357
384	199	1	1090	[N+]C(C)(C)	1	6.2620001	1.5866671
385	199	1	1090	[N+]C(C)(C)	0	3.2877779	4.9300003
386	200	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	-0.48333332	1.51
387	200	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	4.3707142	7.0949998
388	201	1	1079	[r][CH3]	1	10.985714	3.1399994
389	201	1	1079	[r][CH3]	0	4.3474998	8.2799997
390	202	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	6.5	6.0000005
391	202	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	7.1538887	1.8466663
392	203	1	1063	[#7][CH3]	1	4.9375	2.4199998
393	203	1	1063	[#7][CH3]	0	5.2766666	1.9499998
394	204	1	1091	[#7](~[v4])~[v4]	1	8.1999998	3.1500006
395	204	0	1091	[#7](~[v4])~[v4]	0	8.6000004	0.60000038
396	205	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	7.3425002	5.3099999
397	205	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	10.875	1.1999998
398	206	0	1079	[r][CH3]	1	7.3225002	4.0550003
399	206	1	1079	[r][CH3]	0	7.1716666	1.29
400	207	1	1026	[CH3]	1	10.947416	2.6799994
401	207	1	1026	[CH3]	0	7.2750001	6
402	208	1	1005	[$(*!-*)]A[!#1;!#6]	1	8.6769228	2.3600001
403	208	1	1005	[$(*!-*)]A[!#1;!#6]	0	9.7209091	0.50999928
404	209	1	1063	[#7][CH3]	1	7.8210001	2.6200004
405	209	1	1063	[#7][CH3]	0	8.3094444	4.02
406	210	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	7.046	1.02
407	210	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	8.7275	2.4400001
408	211	1	1034	[#7]~*~[v4]	1	8.4724998	3.8600001
409	211	1	1034	[#7]~*~[v4]	0	9.8498955	1.9466667
410	212	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	6.9017859	4.3000002
411	212	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	8.5021667	7.2299995
412	213	1	1094	[N+]***[!#1;!#6]	1	9.3500004	1.9899998
413	213	1	1094	[N+]***[!#1;!#6]	0	8.3063889	3.6100001
414	214	0	1079	[r][CH3]	1	10.96	0.67000008
415	214	1	1079	[r][CH3]	0	9.6454163	2.4766665
416	215	1	1064	[#7;!H0;v2]	1	11.059334	0.35999966
417	215	1	1064	[#7;!H0;v2]	0	10.614848	1.1966667
418	216	1	1053	[#7]~*~[v3]	1	8.4537497	1.5899997
419	216	1	1053	[#7]~*~[v3]	0	8.0723333	0.90000057
420	217	1	1005	[$(*!-*)]A[!#1;!#6]	1	8.2616663	2.6900001
421	217	1	1005	[$(*!-*)]A[!#1;!#6]	0	8.5712061	3.9299998
422	218	1	1020	[#8,#16,#34,#52,#84;H0]	1	8.5597439	2.4300003
423	218	1	1020	[#8,#16,#34,#52,#84;H0]	0	8.8384371	5.29
424	219	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	6.5349998	6.4300003
425	219	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	7.9666667	10.469999
426	220	1	1008	*~*~*~*~*~*~*~*~*	1	11.073	0.33500004
427	220	0	1008	*~*~*~*~*~*~*~*~*	0	11.081333	0.55000019
428	221	0	1095	[#7r]	1	10.3825	0.22000027
429	221	1	1095	[#7r]	0	10.523958	0.86999989
430	222	0	1032	C([CH3])[CH3]	1	10.575001	0.85333347
431	222	1	1032	C([CH3])[CH3]	0	10.253929	1.6499996
432	223	1	1042	A=A	1	9.1820002	1.5899992
433	223	1	1042	A=A	0	10.029559	3.1699996
434	224	1	1011	[av3]a([+])[av3]	1	3.1161249	3.951
435	224	1	1011	[av3]a([+])[av3]	0	3.7351851	1.5333333
436	225	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	6.3053002	4.5300002
437	225	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	6.5135293	8.1199999
438	226	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	5.52	2.7899997
439	226	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	6.0999999	1.23
440	227	1	1097	Aaa[A;$(*!-*)]	1	8.1491108	6.4899998
441	227	1	1097	Aaa[A;$(*!-*)]	0	6.9680767	3.6399999
442	228	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	2.2850001	3.9099998
443	228	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	3.281111	1.6400001
444	229	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	7.0240908	8.1199999
445	229	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	7.7711668	5.5999994
446	230	1	1061	[$(*!-*)]*C	1	9.5531254	6.6500001
447	230	1	1061	[$(*!-*)]*C	0	5.9913335	2.2833333
448	231	1	1018	a-a	1	8.3340664	2.3700004
449	231	1	1018	a-a	0	10.326148	1.124999
450	232	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	8.4735003	1.3400002
451	232	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	8.2399998	0.53999996
452	233	1	1020	[#8,#16,#34,#52,#84;H0]	1	9.1853333	3.1700001
453	233	1	1020	[#8,#16,#34,#52,#84;H0]	0	9.77005	1.9124994
454	234	1	1086	C=C	1	8.003334	1.1200004
455	234	1	1086	C=C	0	7.5961189	3.7180004
456	235	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	9.6005554	1.8049994
457	235	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	7.9487629	4.3574996
458	236	1	1058	O=A~A~A~A~[!#1;!#6]	1	4.2417464	1.3700001
459	236	1	1058	O=A~A~A~A~[!#1;!#6]	0	8.288271	5.4700003
460	237	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	9.5004759	0.30999947
461	237	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	9.1196804	2.0630007
462	238	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	5.2625003	5.1600003
463	238	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.3797779	2.5700002
464	239	1	1089	[O!H0]	1	9.857667	1.3000002
465	239	1	1089	[O!H0]	0	5.3059998	5.79
466	240	1	1099	[$(*!-*)]C	1	3.2181666	2.1500001
467	240	1	1099	[$(*!-*)]C	0	4.1291113	3.9200001
468	241	1	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.7259164	0.86999989
469	241	1	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.44625	1.3
470	242	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.9973333	3.155
471	242	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.7704644	7.7700005
472	243	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	6.6076188	3.4066668
473	243	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	5.8516665	2
474	244	1	1101	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.2335713	6.4200001
475	244	1	1101	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	2.8320456	3.4224999
476	245	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.9289167	3.6600001
477	245	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.0431111	2.27
478	246	1	1084	[*;$(*(@*)(@*)@*)]	1	4.2105885	2.77
479	246	1	1084	[*;$(*(@*)(@*)@*)]	0	5.1304998	5.4300003
480	247	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	2.2516665	4.46
481	247	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	4.382051	9.46
482	248	0	1102	F	1	7.4759998	4.8999996
483	248	1	1102	F	0	11.5425	0.30000019
484	249	1	1041	[*;$(*!-*)]A(A)A	1	9.3381815	0.71000004
485	249	1	1041	[*;$(*!-*)]A(A)A	0	10.072001	1.46
486	250	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	8.7449999	5.5500002
487	250	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	7.5065002	13.39
488	251	1	1016	[!#1;!#6]AA[!#1;!#6]	1	5.0139999	6.3400002
489	251	1	1016	[!#1;!#6]AA[!#1;!#6]	0	9.0860367	9.1100006
490	252	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	1	12.055833	0.80000019
491	252	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	0	11.38875	2.0900002
492	253	1	1042	A=A	1	8.4119997	2.0999994
493	253	1	1042	A=A	0	10.35	5.2200003
494	254	1	1029	A[#9,#17,#35,#53,#85]	1	12.315186	5.0033331
495	254	1	1029	A[#9,#17,#35,#53,#85]	0	14.787	2.2200003
496	255	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	8.5179996	1.7499995
497	255	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	9.9418516	4.1500006
498	256	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	2.8299999	0.019999981
499	256	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	3.0799999	0.36000013
500	257	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	2.6433334	1.8099999
501	257	1	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	1.8875	0.22000003
502	259	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	3.6616666	0.33999991
503	259	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	3.9952776	0.79999971
504	260	0	1060	[CH2][CH2][CH3]	1	4.2249999	0.050000191
505	260	1	1060	[CH2][CH2][CH3]	0	4.1066666	0.39999986
506	261	1	1026	[CH3]	1	4.5250001	0.26000023
507	261	0	1026	[CH3]	0	4.4699998	0.079999924
508	262	0	1079	[r][CH3]	1	3.3366666	0.22000003
509	262	0	1079	[r][CH3]	0	3.3475001	0.5
510	263	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.13025	0.099499702
511	263	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	3.9400001	1.3599999
512	264	0	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	2.3200002	0.29999995
513	264	0	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	1.99	0.059999943
514	265	1	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	1	1.8776667	1.0426667
515	265	0	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	0	2.8400002	0.20000005
516	266	1	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	1	1.3004999	1.388
517	266	1	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	0	1.75375	0.69499993
518	267	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	2.2425001	1.5600001
519	267	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	2.4846666	2.1100001
520	268	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	2.9100001	0.44000006
521	268	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	2.895	0.1500001
522	269	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	3.3133333	0.12999988
523	269	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.405	0.8900001
524	270	1	1031	[r3]	1	4.4749999	0.12000036
525	270	0	1031	[r3]	0	4.0316668	0.38333344
526	271	0	1107	[!#1;!#6]A[!#1;!#6]	1	3.585	0.13000011
527	271	1	1107	[!#1;!#6]A[!#1;!#6]	0	2.6175418	3.0945001
528	272	0	1037	Cl	1	3.2550001	0.31000018
529	272	1	1037	Cl	0	3.1599998	0.22000003
530	276	0	1041	[*;$(*!-*)]A(A)A	1	3.7386668	0.88599992
531	276	0	1041	[*;$(*!-*)]A(A)A	0	3.8666666	1.5599999
532	277	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	3.9649999	0.54999971
533	277	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	4.0900002	0.21000004
534	279	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	2.9099998	0.12000012
535	279	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.55	0.11999989
536	280	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	3.5495	0.98149991
537	280	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.9266667	0.21333337
538	282	0	1037	Cl	1	0.57749999	0.23499998
539	282	1	1037	Cl	0	1.0632501	2.6070001
540	283	1	1061	[$(*!-*)]*C	1	2.2980001	1.22
541	283	1	1061	[$(*!-*)]*C	0	1.3641666	0.63999999
542	284	0	1083	Br	1	2.9549999	0.032000065
543	284	1	1083	Br	0	2.9691665	0.38000011
544	285	0	1008	*~*~*~*~*~*~*~*~*	1	2.5833333	1.0899999
545	285	1	1008	*~*~*~*~*~*~*~*~*	0	2.5699999	0.51999998
546	287	0	1010	[r6]	1	1.505	0.009999991
547	287	0	1010	[r6]	0	1.1933334	0.43000007
548	288	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	2.3900001	0
549	288	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	3.47	0.63999987
550	289	0	1068	[$(*!-*)]A[#8,#16,#34,#52,#84]	1	3.8080001	0.12000012
551	289	0	1068	[$(*!-*)]A[#8,#16,#34,#52,#84]	0	4.1149998	0.070000172
552	290	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	1.395	0.11000001
553	290	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	1.3575001	0.004999995
554	291	0	1019	*~*~*~*~*~*~*~*	1	2.2233334	0.77999997
555	291	0	1019	*~*~*~*~*~*~*~*	0	2.5083334	0.14499998
556	292	1	1054	[OH]C(=O)A=A[*!r]	1	3.5666666	2.77
557	292	1	1054	[OH]C(=O)A=A[*!r]	0	3.3942857	1.3399999
558	293	1	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	1	4.6820002	0.82999992
559	293	0	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	0	4.73	0.14000034
560	294	1	1008	*~*~*~*~*~*~*~*~*	1	3.5919545	1.0884998
561	294	1	1008	*~*~*~*~*~*~*~*~*	0	4.3417501	0.13999987
562	295	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.0165	0.5
563	295	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.9517834	0.82450032
564	296	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	1	4.9679999	1.77
565	296	0	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	0	4.2766666	0.28999996
566	297	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.7771428	1.1300001
567	297	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	3.8652856	0.74699974
568	299	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	4.2399998	0.040000439
569	299	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.645	0.36999989
570	300	0	1037	Cl	1	4.1199999	0
571	300	0	1037	Cl	0	3.8299999	0.52000022
572	301	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	4.6149998	0.29000044
573	301	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	4.6828332	0.84000015
574	303	0	1026	[CH3]	1	4.9775	0.25
575	303	0	1026	[CH3]	0	4.876111	0.16000032
576	304	0	1032	C([CH3])[CH3]	1	3.7735567	0.040670156
577	304	1	1032	C([CH3])[CH3]	0	3.898	0.92999983
578	305	1	1010	[r6]	1	4.8369999	0.38500023
579	305	1	1010	[r6]	0	3.9255555	1.8499999
580	310	1	1026	[CH3]	1	4.3175001	0.69000006
581	310	0	1026	[CH3]	0	3.9495001	0.021000147
582	311	0	1060	[CH2][CH2][CH3]	1	4.7506666	0.072000027
583	311	0	1060	[CH2][CH2][CH3]	0	4.737	0.041000366
584	312	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	3.0148749	0.73000002
585	312	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	3.0816665	0.024999857
586	313	0	1083	Br	1	3.1199999	0
587	313	1	1083	Br	0	3.1131251	0.12000012
588	314	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	3.27825	0.15949965
589	314	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	3.187	0.009000301
590	315	0	1006	[#7]~[v4]	1	2.9135001	0.059499979
591	315	1	1006	[#7]~[v4]	0	3.3188834	1.7
592	316	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	3.5799999	0.12000012
593	316	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	3.6883333	0.3150003
594	317	0	1083	Br	1	3.5349998	0.009999991
595	317	0	1083	Br	0	3.5450001	0.069999933
596	318	0	1011	[av3]a([+])[av3]	1	3.385	0.2249999
597	318	0	1011	[av3]a([+])[av3]	0	3.375	0.23000002
598	319	0	1079	[r][CH3]	1	3.707	0.34000015
599	319	1	1079	[r][CH3]	0	3.4272223	0.98000002
600	325	0	1060	[CH2][CH2][CH3]	1	3.3066666	1.47
601	325	0	1060	[CH2][CH2][CH3]	0	3.3	1.3300002
602	326	0	1102	F	1	2.7680001	0.36400008
603	326	0	1102	F	0	2.9714999	0.29250026
604	327	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	3.0450001	2.5500002
605	327	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	3.4133334	1.6300001
606	328	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.1300001	0.34000015
607	328	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.5088573	0.57999992
608	329	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	4.322	0.17599964
609	329	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	4.3249998	0.3499999
610	330	1	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	1	3.9400001	0.6099999
611	330	0	1027	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]-*	0	3.9521668	1.0065002
612	331	1	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.329	0.63999987
613	331	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.3930001	0.57999945
614	332	0	1032	C([CH3])[CH3]	1	3.4100001	0.019999981
615	332	0	1032	C([CH3])[CH3]	0	3.4100001	0.059999943
616	333	0	1004	a[!#1;!#6]	1	3.22	0.089999914
617	333	0	1004	a[!#1;!#6]	0	3.3699999	0.060000181
618	334	0	1006	[#7]~[v4]	1	4.158	0.53400016
619	334	1	1006	[#7]~[v4]	0	4.3113999	0.16300011
620	335	0	1026	[CH3]	1	4.5216665	0.12300014
621	335	0	1026	[CH3]	0	3.6346667	2.1803331
622	336	0	1037	Cl	1	3.9299998	0.18000007
623	336	0	1037	Cl	0	4.4899998	2.6399999
624	338	1	1061	[$(*!-*)]*C	1	4.6884999	0.09499979
625	338	1	1061	[$(*!-*)]*C	0	4.5209999	0.57000017
626	339	1	1041	[*;$(*!-*)]A(A)A	1	3.2341666	0.1766665
627	339	0	1041	[*;$(*!-*)]A(A)A	0	3.9324999	0.86999989
628	340	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	1.8233333	0.24000001
629	340	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	2.2149999	2.04
630	341	1	1026	[CH3]	1	2.4638095	0.73000002
631	341	0	1026	[CH3]	0	1.9096251	0.12800002
632	342	0	1004	a[!#1;!#6]	1	5.27	0
633	342	0	1004	a[!#1;!#6]	0	5.4233332	0.43000031
634	349	0	1079	[r][CH3]	1	4.3599997	0.009999752
635	349	0	1079	[r][CH3]	0	4.3936667	0.043999672
636	351	0	1004	a[!#1;!#6]	1	5.4000001	0.079999924
637	351	0	1004	a[!#1;!#6]	0	3.895	0.90999985
638	354	0	1004	a[!#1;!#6]	1	4.7212224	0.1500001
639	354	0	1004	a[!#1;!#6]	0	4.6830001	0.052000046
640	355	1	1022	a[!#9;!#17;!#35;!#53;!#85]	1	4.2627501	1.4170001
641	355	0	1022	a[!#9;!#17;!#35;!#53;!#85]	0	4.7383332	0.55999994
642	357	0	1008	*~*~*~*~*~*~*~*~*	1	4.6233335	1.0700002
643	357	0	1008	*~*~*~*~*~*~*~*~*	0	4.6900001	0.65999985
644	359	0	1079	[r][CH3]	1	4.125	1.3599999
645	359	1	1079	[r][CH3]	0	4.4400001	1.8299999
646	365	0	1060	[CH2][CH2][CH3]	1	4.8537502	0.021500111
647	365	0	1060	[CH2][CH2][CH3]	0	4.7709999	0.21799994
648	368	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.5900002	0.19999981
649	368	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.7649999	0.070000648
650	369	0	1106	CC(C)C	1	4.8388	0.24400043
651	369	1	1106	CC(C)C	0	4.1774244	1.3933332
652	370	0	1107	[!#1;!#6]A[!#1;!#6]	1	3.4850001	0.97000003
653	370	0	1107	[!#1;!#6]A[!#1;!#6]	0	4.0735002	0.23799992
654	371	0	1086	C=C	1	4.180861	1.2692497
655	371	1	1086	C=C	0	3.8443749	0.88999987
656	374	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	4.2649999	0.050000191
657	374	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	4.6199999	0.039999962
658	375	1	1109	[N+]aaaa[!#1;!#6]	1	4.8474998	0.68000031
659	375	1	1109	[N+]aaaa[!#1;!#6]	0	3.865	0.38000011
660	378	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	8.1999998	0
661	378	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	8.1949997	0.21000004
662	379	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	0.92333335	0.72999996
663	379	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.3900001	1.5599999
664	380	0	1008	*~*~*~*~*~*~*~*~*	1	6.0366669	2.9333329
665	380	0	1008	*~*~*~*~*~*~*~*~*	0	5.625	1.2849998
666	381	0	1032	C([CH3])[CH3]	1	7.6950002	0.65000057
667	381	0	1032	C([CH3])[CH3]	0	6.6988888	1.0299997
668	383	0	1085	[CH2][CH2][CH2][CH2][CH3]	1	5.1550002	0.125
669	383	0	1085	[CH2][CH2][CH2][CH2][CH3]	0	5.1158333	0.058333397
670	384	0	1091	[#7](~[v4])~[v4]	1	6.7255559	0.73666668
671	384	0	1091	[#7](~[v4])~[v4]	0	5.5666666	0.15333366
672	385	1	1008	*~*~*~*~*~*~*~*~*	1	2.6508334	4.9300003
673	385	0	1008	*~*~*~*~*~*~*~*~*	0	4.561667	1.04
674	387	0	1017	[$(*!-*);!r][r]	1	6.0083332	2.8349996
675	387	1	1017	[$(*!-*);!r][r]	0	3.1424999	6.9900002
676	388	1	1010	[r6]	1	10.32	2.7699995
677	388	0	1010	[r6]	0	11.873333	0.099999428
678	389	0	1020	[#8,#16,#34,#52,#84;H0]	1	0.80500001	2.3499999
679	389	0	1020	[#8,#16,#34,#52,#84;H0]	0	7.8899999	0.039999962
680	391	0	1063	[#7][CH3]	1	6.9511113	1.5366664
681	391	0	1063	[#7][CH3]	0	7.3566666	0.69000006
682	392	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	5.355	1.5299997
683	392	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	4.52	1.6400001
684	393	0	1091	[#7](~[v4])~[v4]	1	5.5149999	1.9499998
685	393	1	1091	[#7](~[v4])~[v4]	0	5.1575003	0.42000008
686	394	0	1110	[#7](*[$(*!-*)])*[$(*!-*)]	1	7.0999999	1.75
687	394	0	1110	[#7](*[$(*!-*)])*[$(*!-*)]	0	9.3000002	0.60000038
688	396	0	1005	[$(*!-*)]A[!#1;!#6]	1	9.5300007	1.6199999
689	396	0	1005	[$(*!-*)]A[!#1;!#6]	0	5.1550002	0.25
690	397	0	1063	[#7][CH3]	1	11.3	0
691	397	0	1063	[#7][CH3]	0	10.450001	0.69999981
692	399	0	1005	[$(*!-*)]A[!#1;!#6]	1	6.6366668	0.6500001
693	399	0	1005	[$(*!-*)]A[!#1;!#6]	0	7.7066665	0.010000229
694	400	0	1111	[#7;!H0;v3]	1	10.773334	2.6799994
695	400	0	1111	[#7;!H0;v3]	0	11.1215	0.93550014
696	401	0	1005	[$(*!-*)]A[!#1;!#6]	1	4.9450002	0.78999996
697	401	0	1005	[$(*!-*)]A[!#1;!#6]	0	9.6049995	1.8900003
698	402	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	1	8.6433334	1.0700002
699	402	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	0	8.7057142	2.3600001
700	403	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	9.8000002	0
701	403	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	9.7033329	0.50999928
702	404	1	1040	[#7]**[#9,#17,#35,#53,#85]	1	8.0355558	2.6200004
703	404	1	1040	[#7]**[#9,#17,#35,#53,#85]	0	7.4991665	0.90499973
704	405	1	1106	CC(C)C	1	8.9475002	1.9200001
705	405	1	1106	CC(C)C	0	7.7989998	4.02
706	406	1	1017	[$(*!-*);!r][r]	1	7.0560002	1.02
707	406	1	1017	[$(*!-*);!r][r]	0	7.0360003	0.57000017
708	407	1	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	1	8.7841663	0.64000034
709	407	1	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	0	8.6850004	2.4400001
710	408	1	1063	[#7][CH3]	1	9.0799999	0.96000004
711	408	1	1063	[#7][CH3]	0	8.2699995	3.8600001
712	409	1	1063	[#7][CH3]	1	9.57619	1.9466667
713	409	1	1063	[#7][CH3]	0	10.062778	1
714	410	1	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	1	6.9631252	4.3000002
715	410	0	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	0	6.8200002	2.21
716	411	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	6.4133334	4.6999998
717	411	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	10.591	1.1369991
718	412	0	1017	[$(*!-*);!r][r]	1	9.1533337	1.2200003
719	412	1	1017	[$(*!-*);!r][r]	0	9.4974995	1.9899998
720	413	1	1070	[#7]~*(~*~*)~*~*	1	9.4700003	1.0100002
721	413	1	1070	[#7]~*(~*~*)~*~*	0	7.8832574	3.0000005
722	415	0	1042	A=A	1	9.7425003	0.15499973
723	415	0	1042	A=A	0	9.5483341	2.4766665
724	416	0	1026	[CH3]	1	10.972222	0.17999935
725	416	0	1026	[CH3]	0	11.190001	0.11999989
726	417	1	1070	[#7]~*(~*~*)~*~*	1	10.55375	0.18500042
727	417	1	1070	[#7]~*(~*~*)~*~*	0	10.649762	1.1966667
728	418	1	1040	[#7]**[#9,#17,#35,#53,#85]	1	7.9700003	0.88000059
729	418	1	1040	[#7]**[#9,#17,#35,#53,#85]	0	8.9375	0.12999916
730	419	1	1040	[#7]**[#9,#17,#35,#53,#85]	1	8.1485004	0.41000032
731	419	1	1040	[#7]**[#9,#17,#35,#53,#85]	0	7.9200001	0.90000057
732	420	1	1113	[$(*!-*)]*[+]	1	7.8399997	1.9699998
733	420	0	1113	[$(*!-*)]*[+]	0	8.8520002	1.0599995
734	421	1	1034	[#7]~*~[v4]	1	7.5214286	3.4100003
735	421	1	1034	[#7]~*~[v4]	0	9.3060493	2.0700006
736	422	1	1040	[#7]**[#9,#17,#35,#53,#85]	1	8.1070833	2.1066666
737	422	1	1040	[#7]**[#9,#17,#35,#53,#85]	0	9.2840004	0.90999985
738	423	1	1016	[!#1;!#6]AA[!#1;!#6]	1	7.8827777	5.29
739	423	1	1016	[!#1;!#6]AA[!#1;!#6]	0	10.067142	2.3699989
740	424	1	1053	[#7]~*~[v3]	1	7.7259998	1.7199998
741	424	1	1053	[#7]~*~[v3]	0	5.9395003	6.4300003
742	425	1	1034	[#7]~*~[v4]	1	10.841429	1
743	425	1	1034	[#7]~*~[v4]	0	5.4512501	8.7599993
744	426	0	1085	[CH2][CH2][CH2][CH2][CH3]	1	11.056666	0.19000053
745	426	0	1085	[CH2][CH2][CH2][CH2][CH3]	0	11.0975	0.33500004
746	429	1	1085	[CH2][CH2][CH2][CH2][CH3]	1	10.501667	0.66333389
747	429	1	1085	[CH2][CH2][CH2][CH2][CH3]	0	10.54625	0.86999989
748	431	1	1026	[CH3]	1	10.6175	0.31999969
749	431	0	1026	[CH3]	0	9.3450003	0.48999977
750	432	0	1064	[#7;!H0;v2]	1	9.4899998	0.39999962
751	432	0	1064	[#7;!H0;v2]	0	8.9766665	1.5899992
752	433	1	1032	C([CH3])[CH3]	1	10.4475	1.2799997
753	433	1	1032	C([CH3])[CH3]	0	9.9009619	3.1266665
754	434	1	1061	[$(*!-*)]*C	1	3.5999999	1.9199998
755	434	1	1061	[$(*!-*)]*C	0	2.6322501	3.681
756	435	1	1026	[CH3]	1	3.9000001	1
757	435	1	1026	[CH3]	0	3.6033332	1.5333333
758	436	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	5.9476924	4.5300002
759	436	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	6.9694285	1.6299996
760	437	1	1069	[$(*!-*)]C(=O)C	1	4.9099998	7.9350004
761	437	1	1069	[$(*!-*)]C(=O)C	0	7.6360002	5.1599994
762	438	0	1032	C([CH3])[CH3]	1	6.5500002	0.23999977
763	438	1	1032	C([CH3])[CH3]	0	5.0785713	2.7099998
764	439	1	1026	[CH3]	1	6.3175001	0.12999964
765	439	1	1026	[CH3]	0	5.8825002	1.1400003
766	440	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	7.8940001	0.82999945
767	440	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	8.4680004	6.4899998
768	441	1	1114	[A;!r]=O	1	6.1240001	3.6399999
769	441	1	1114	[A;!r]=O	0	7.495625	1.4499998
770	442	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	1.2920001	1.58
771	442	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.9400001	0.23000002
772	443	1	1026	[CH3]	1	3.5899999	0.12000012
773	443	1	1026	[CH3]	0	2.895	1.5999999
774	444	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	6.0419998	8.1199999
775	444	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	7.8425002	4.27
776	445	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	7.7184372	2.0594997
777	445	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	7.8314285	5.5999994
778	446	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	8.8095837	6.6500001
779	446	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	10.296667	2.1999998
780	447	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	5.2111111	0.62333345
781	447	1	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	6.3257141	1.8533335
782	448	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	7.8492856	2.3700004
783	448	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	8.7582502	1.1339998
784	449	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	10.451111	0.34000015
785	449	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	10.201185	1.124999
786	450	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	8.6633339	1.3400002
787	450	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	8.1887493	0.11749935
788	451	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	8.3500004	0.029999733
789	451	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	8.1300001	0.44999981
790	452	1	1033	[$(*!-*)][Ov2]	1	10.136667	0.63000011
791	452	1	1033	[$(*!-*)][Ov2]	0	8.5511112	3.1700001
792	453	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	9.7959166	0.78749943
793	453	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	9.7312508	1.875
794	454	0	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	8.503334	0.67000008
795	454	1	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	7.7533336	0.13000011
796	455	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	7.0512857	3.5179996
797	455	1	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	8.1409521	1.9900002
798	456	1	1042	A=A	1	9.2674999	0.34999943
799	456	1	1042	A=A	0	9.8669996	1.8049994
800	457	1	1019	*~*~*~*~*~*~*~*	1	7.2899723	3.9450002
801	457	0	1019	*~*~*~*~*~*~*~*	0	9.4310417	0.68083286
802	458	0	1026	[CH3]	1	3.8940599	0.068120003
803	458	0	1026	[CH3]	0	4.5894327	1.2811348
804	459	1	1118	[$(*!-*)][CH3]	1	8.5257139	1.0199995
805	459	0	1118	[$(*!-*)][CH3]	0	7.7342367	5.4700003
806	460	1	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	9.5050001	0.30999947
807	460	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	9.4944439	0.030000687
808	461	1	1059	[#9,#17,#35,#53,#85;H0]	1	8.6809692	1.2240009
809	461	1	1059	[#9,#17,#35,#53,#85;H0]	0	9.4706497	1.7190008
810	462	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	6.3450003	0.089999676
811	462	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	4.1800003	5.1600003
812	463	1	1089	[O!H0]	1	3.7344999	1.0700002
813	463	1	1089	[O!H0]	0	4.8959999	2.5
814	464	0	1008	*~*~*~*~*~*~*~*~*	1	9.6077776	0.72000027
815	464	0	1008	*~*~*~*~*~*~*~*~*	0	10.2325	0.53499985
816	465	1	1119	[#8,#16,#34,#52,#84;H][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	6.0324998	1.1199999
817	465	1	1119	[#8,#16,#34,#52,#84;H][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.8216667	5.79
818	466	1	1034	[#7]~*~[v4]	1	3.1144445	1.5549998
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820	467	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.178	3.9200001
821	467	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.1046667	2.0133331
822	468	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	4.7115278	0.86999989
823	468	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	4.7474999	0.48000002
824	469	1	1008	*~*~*~*~*~*~*~*~*	1	4.243	0.6400001
825	469	1	1008	*~*~*~*~*~*~*~*~*	0	4.5914288	1.145
826	470	1	1120	[$(*!-*)]C(=O)*	1	3.4649999	0.56999993
827	470	1	1120	[$(*!-*)]C(=O)*	0	4.4631252	3.155
828	471	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	3.360909	3.8700001
829	471	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	5.6825294	7.04
830	472	1	1091	[#7](~[v4])~[v4]	1	6.6558332	3.4066668
831	472	0	1091	[#7](~[v4])~[v4]	0	6.5433331	0.6500001
832	473	1	1079	[r][CH3]	1	5.8492308	2
833	473	1	1079	[r][CH3]	0	5.8545456	0.57999992
834	474	1	1017	[$(*!-*);!r][r]	1	0.68571424	4.3599997
835	474	1	1017	[$(*!-*);!r][r]	0	3.7814286	1.5699999
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837	475	1	1023	[!#1;!#6;!#7]	0	3.0079167	3.4224999
838	476	1	1109	[N+]aaaa[!#1;!#6]	1	3.4848611	3.6600001
839	476	1	1109	[N+]aaaa[!#1;!#6]	0	2.095	1.04
840	477	1	1019	*~*~*~*~*~*~*~*	1	2.8157144	0.9849999
841	477	1	1019	*~*~*~*~*~*~*~*	0	3.2420833	2.27
842	478	0	1005	[$(*!-*)]A[!#1;!#6]	1	4.0757141	1.5899999
843	478	1	1005	[$(*!-*)]A[!#1;!#6]	0	4.3049998	2.77
844	479	1	1122	[#7](**[$(*!-*)])**[$(*!-*)]	1	4.8337498	5.4300003
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846	480	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	2.5019999	2.6500001
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848	481	1	1042	A=A	1	5.260952	5.4833331
849	481	1	1042	A=A	0	3.3566666	9.46
850	483	0	1083	Br	1	11.549999	0.30000019
851	483	0	1083	Br	0	11.535	0.27000046
852	484	1	1026	[CH3]	1	9.5559998	0.25999928
853	484	1	1026	[CH3]	0	9.1566668	0.47000027
854	485	0	1123	[#7!H0][$(*!-*)]~[$(*!-*)](~*)~*	1	9.4200001	0.15999985
855	485	0	1123	[#7!H0][$(*!-*)]~[$(*!-*)](~*)~*	0	10.506667	0.52999973
856	486	1	1059	[#9,#17,#35,#53,#85;H0]	1	9.467	2.0149994
857	486	1	1059	[#9,#17,#35,#53,#85;H0]	0	7.8424997	5.5500002
858	487	1	1053	[#7]~*~[v3]	1	3.5675001	9.5500002
859	487	1	1053	[#7]~*~[v3]	0	13.415	0.19000053
860	488	0	1112	[A;$(*!-*)][A;H2]	1	6.6199999	0.55999994
861	488	1	1112	[A;$(*!-*)][A;H2]	0	4.3257141	6.3400002
862	489	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	6.4049997	8.1700001
863	489	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	9.8520479	2.54
864	490	1	1083	Br	1	11.97	0.80000019
865	490	1	1083	Br	0	12.09875	0.34000015
866	491	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	11.713333	2.0900002
867	491	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	11.194	0.10999966
868	492	0	1008	*~*~*~*~*~*~*~*~*	1	7.7649999	0.92999935
869	492	0	1008	*~*~*~*~*~*~*~*~*	0	8.8433332	1.6699996
870	493	0	1020	[#8,#16,#34,#52,#84;H0]	1	9.9899998	5.2200003
871	493	0	1020	[#8,#16,#34,#52,#84;H0]	0	10.71	2.5599995
872	494	0	1026	[CH3]	1	12.346666	1.1399994
873	494	1	1026	[CH3]	0	12.299444	5.0033331
874	495	0	1020	[#8,#16,#34,#52,#84;H0]	1	14.3525	0.90000057
875	495	1	1020	[#8,#16,#34,#52,#84;H0]	0	15.076667	2.2200003
876	496	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	7.8400002	0.21999979
877	496	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	8.9700003	1.3799992
878	497	0	1032	C([CH3])[CH3]	1	11.275	0.15000057
879	497	1	1032	C([CH3])[CH3]	0	9.5609522	3.9200001
880	501	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	1.8099999	0.12
881	501	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	1.965	0.009999991
882	505	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	3.9749999	0.049999952
883	505	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.1725001	0.32999992
884	506	0	1039	[CH2][CH2][CH2]	1	4.4849997	0.009999752
885	506	1	1039	[CH2][CH2][CH2]	0	4.5409999	0.26000023
886	514	0	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	1	1.8466667	0.20666671
887	514	0	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	0	1.9086667	1.0426667
888	516	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	0.89599997	0.48800004
889	516	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	1.7049999	0.66999996
890	517	0	1011	[av3]a([+])[av3]	1	1.5225	0.19500005
891	517	0	1011	[av3]a([+])[av3]	0	1.9849999	0.26999986
892	518	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	2.8499999	0.24000001
893	518	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	1.635	0.45000005
894	519	0	1102	F	1	2.77	1
895	519	0	1102	F	0	2.2944443	1.7266666
896	523	0	1011	[av3]a([+])[av3]	1	3.5450001	0.1099999
897	523	0	1011	[av3]a([+])[av3]	0	3.2649999	0.8900001
898	524	0	1005	[$(*!-*)]A[!#1;!#6]	1	4.4299998	0.039999962
899	524	0	1005	[$(*!-*)]A[!#1;!#6]	0	4.5200005	0.019999981
900	527	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	1.5150001	0.88999999
901	527	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.7200835	0.88883352
902	529	0	1083	Br	1	3.2049999	0.19000006
903	529	0	1083	Br	0	3.115	0.070000172
904	539	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	2.095	0.73000002
905	539	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	0.031500004	0.35699999
906	540	0	1026	[CH3]	1	1.77	0.57999992
907	540	0	1026	[CH3]	0	2.6500001	0.10000014
908	541	0	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	1.47	0.63999999
909	541	1	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	1.31125	0.14999998
910	543	0	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	2.99	0.38000011
911	543	0	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	2.9587498	0.31999993
912	545	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	2.5899999	0.51999998
913	545	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	2.55	0.019999981
914	556	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	2.365	1.09
915	556	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	4.5279999	0.36999989
916	557	0	1058	O=A~A~A~A~[!#1;!#6]	1	3.49	1.3399999
917	557	1	1058	O=A~A~A~A~[!#1;!#6]	0	3.3225	0.63000011
918	558	0	1060	[CH2][CH2][CH3]	1	4.7849998	0.69000006
919	558	0	1060	[CH2][CH2][CH3]	0	4.6133332	0.65999985
920	560	1	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	1	3.3965001	0.1724999
921	560	1	1105	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	0	3.7036428	1.0884998
922	561	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	4.395	0.029999733
923	561	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.2884998	0.037000179
924	562	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.865	0.050000191
925	562	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.0922499	0.5
926	563	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.7075	0.29999995
927	563	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.1146388	0.66116691
928	564	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.6350002	1.77
929	564	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	5.1900001	0.49000025
930	566	1	1097	Aaa[A;$(*!-*)]	1	3.7075	1.1300001
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932	567	0	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	1	3.8366666	0.52999973
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934	577	0	1022	a[!#9;!#17;!#35;!#53;!#85]	1	3.8366668	0.55000019
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936	578	0	1008	*~*~*~*~*~*~*~*~*	1	4.7766666	0.32000017
937	578	0	1008	*~*~*~*~*~*~*~*~*	0	4.9274998	0.075000286
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942	584	0	1017	[$(*!-*);!r][r]	1	3.2297502	0.54049993
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948	599	1	1004	a[!#1;!#6]	1	3.6216667	0.82999992
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950	607	0	1032	C([CH3])[CH3]	1	4.6149998	0.46999979
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952	610	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	4.0999999	0.039999962
953	610	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.7800002	0.5400002
954	612	0	1026	[CH3]	1	4.3780003	0.004000187
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956	619	0	1010	[r6]	1	4.3535004	0.11899996
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958	624	0	1060	[CH2][CH2][CH3]	1	4.6774998	0.09499979
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960	625	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	4.5025001	0.57000017
961	625	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.5580001	0.23600006
962	626	0	1016	[!#1;!#6]AA[!#1;!#6]	1	3.23	0
963	626	0	1016	[!#1;!#6]AA[!#1;!#6]	0	3.2383332	0.1766665
964	629	0	1033	[$(*!-*)][Ov2]	1	2.0699999	2.04
965	629	0	1033	[$(*!-*)][Ov2]	0	2.3599999	0.5
966	630	1	1061	[$(*!-*)]*C	1	2.5025001	0.45000005
967	630	0	1061	[$(*!-*)]*C	0	2.4122221	0.73000002
968	640	0	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	1	4.5500002	0.099999905
969	640	1	1062	*~*~*~*~*~*~*~*~*~*~*~*~*~*~*	0	4.1669998	1.4170001
970	645	0	1008	*~*~*~*~*~*~*~*~*	1	4.7849998	0.54999971
971	645	0	1008	*~*~*~*~*~*~*~*~*	0	4.0950003	1.73
972	648	0	1118	[$(*!-*)][CH3]	1	4.5599999	0.079999924
973	648	0	1118	[$(*!-*)][CH3]	0	4.6199999	0.19999981
974	651	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	3.5555556	0.083333254
975	651	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.410625	1.3099999
976	655	0	1056	A#A	1	3.7549999	0.88999987
977	655	0	1056	A#A	0	3.9337499	0.36749983
978	658	0	1005	[$(*!-*)]A[!#1;!#6]	1	4.6900001	0.68000031
979	658	0	1005	[$(*!-*)]A[!#1;!#6]	0	5.0050001	0.03000021
980	659	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	3.6849999	0.029999971
981	659	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.0450001	0.010000229
982	672	0	1032	C([CH3])[CH3]	1	4.4175	0.49499989
983	672	1	1032	C([CH3])[CH3]	0	1.7675	4.9300003
984	675	0	1068	[$(*!-*)]A[#8,#16,#34,#52,#84]	1	2.23	1.16
985	675	0	1068	[$(*!-*)]A[#8,#16,#34,#52,#84]	0	4.0550003	6.9900002
986	676	0	1008	*~*~*~*~*~*~*~*~*	1	10.184999	2.7699995
987	676	0	1008	*~*~*~*~*~*~*~*~*	0	10.455	1.8500004
988	685	0	1039	[CH2][CH2][CH2]	1	5.2049999	0.26999998
989	685	0	1039	[CH2][CH2][CH2]	0	5.1100001	0.38000011
990	698	0	1020	[#8,#16,#34,#52,#84;H0]	1	8.4933338	1.0700002
991	698	0	1020	[#8,#16,#34,#52,#84;H0]	0	8.7933331	0.15000057
992	699	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	9.3999996	0.019999504
993	699	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	8.4279995	2.3600001
994	701	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	9.8666668	0.14999962
995	701	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	9.6216669	0.34999943
996	702	1	1118	[$(*!-*)][CH3]	1	8.6140003	0.36000061
997	702	1	1118	[$(*!-*)][CH3]	0	7.3125	2.4600005
998	703	0	1103	C(=O)O	1	7.4499998	0.29999971
999	703	1	1103	C(=O)O	0	7.5237498	0.90499973
1000	704	1	1053	[#7]~*~[v3]	1	8.8800001	1.9200001
1001	704	0	1053	[#7]~*~[v3]	0	9.0600004	0.25
1002	705	1	1017	[$(*!-*);!r][r]	1	7.7783337	1.9700003
1003	705	1	1017	[$(*!-*);!r][r]	0	7.8299999	4.02
1004	706	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	6.5	0
1005	706	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	7.4266667	0.25999975
1006	707	0	1090	[N+]C(C)(C)	1	6.8150001	0.17000008
1007	707	0	1090	[N+]C(C)(C)	0	7.1833334	0.30000019
1008	708	0	1118	[$(*!-*)][CH3]	1	9.0249996	0.050000191
1009	708	1	1118	[$(*!-*)][CH3]	0	8.6637497	0.44999981
1010	709	0	1039	[CH2][CH2][CH2]	1	9.0275002	0.42999935
1011	709	1	1039	[CH2][CH2][CH2]	0	8.3425007	2.4400001
1012	710	0	1079	[r][CH3]	1	8.7550001	0.090000153
1013	710	0	1079	[r][CH3]	0	9.2966661	0.64000034
1014	711	1	1041	[*;$(*!-*)]A(A)A	1	7.8164287	2.7199998
1015	711	1	1041	[*;$(*!-*)]A(A)A	0	8.6668749	3.8600001
1016	712	0	1041	[*;$(*!-*)]A(A)A	1	9.1599998	0.27000046
1017	712	1	1041	[*;$(*!-*)]A(A)A	0	9.8883333	1.9466667
1018	713	0	1039	[CH2][CH2][CH2]	1	10.39	0.21000004
1019	713	1	1039	[CH2][CH2][CH2]	0	9.8009996	0.67999935
1020	714	0	1005	[$(*!-*)]A[!#1;!#6]	1	8.1062498	1.3875003
1021	714	0	1005	[$(*!-*)]A[!#1;!#6]	0	5.8199997	2.6399999
1022	719	0	1039	[CH2][CH2][CH2]	1	8.7749996	0.94999981
1023	719	0	1039	[CH2][CH2][CH2]	0	10.219999	0.14000034
1024	720	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	9.7800007	0.19999981
1025	720	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	9.1599998	0.57999992
1026	721	1	1008	*~*~*~*~*~*~*~*~*	1	7.6789284	3.0000005
1027	721	1	1008	*~*~*~*~*~*~*~*~*	0	8.2408333	1.623333
1028	726	0	1079	[r][CH3]	1	10.485001	0.050000191
1029	726	0	1079	[r][CH3]	0	10.6225	0.045000076
1030	727	0	1063	[#7][CH3]	1	10.186666	0.10666656
1031	727	1	1063	[#7][CH3]	0	10.835	0.88000011
1032	728	0	1005	[$(*!-*)]A[!#1;!#6]	1	7.6750002	0.57000017
1033	728	0	1005	[$(*!-*)]A[!#1;!#6]	0	8.2650003	0.010000229
1034	729	0	1033	[$(*!-*)][Ov2]	1	8.9750004	0.009999275
1035	729	0	1033	[$(*!-*)][Ov2]	0	8.8999996	0.099999428
1036	730	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	8.1820002	0.41000032
1037	730	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	8.1149998	0.22500038
1038	731	0	1127	A([#9,#17,#35,#53,#85])([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	1	7.7150002	0.03000021
1039	731	0	1127	A([#9,#17,#35,#53,#85])([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	0	8.0566673	0.8300004
1040	732	1	1004	a[!#1;!#6]	1	8.3199997	1.3799996
1041	732	0	1004	a[!#1;!#6]	0	7.1999998	0.70000029
1042	734	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	8.8166666	1.75
1043	734	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	6.5500002	0.23000002
1044	735	1	1094	[N+]***[!#1;!#6]	1	8.9699993	1.1000004
1045	735	1	1094	[N+]***[!#1;!#6]	0	9.6421003	1.8999996
1046	736	0	1070	[#7]~*(~*~*)~*~*	1	7.5666666	0.22000027
1047	736	1	1070	[#7]~*(~*~*)~*~*	0	8.4313335	1.9716663
1048	737	0	1042	A=A	1	9.1550007	0.050000191
1049	737	0	1042	A=A	0	9.3699999	0.90999985
1050	738	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	1	6.3975	1.4000001
1051	738	1	1050	A([#9,#17,#35,#53,#85])[#9,#17,#35,#53,#85]	0	9.0710001	3.0049996
1052	739	1	1026	[CH3]	1	10.795	0.23999977
1053	739	0	1026	[CH3]	0	9.0966673	1.29
1054	740	0	1064	[#7;!H0;v2]	1	8.1049995	0.009999275
1055	740	0	1064	[#7;!H0;v2]	0	7.4733334	1.7199998
1056	741	1	1034	[#7]~*~[v4]	1	5.2141666	3.0900002
1057	741	1	1034	[#7]~*~[v4]	0	7.0275002	6.4300003
1058	742	0	1063	[#7][CH3]	1	10.633333	0.010000229
1059	742	0	1063	[#7][CH3]	0	10.997499	1
1060	743	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	8.8000002	1.6399994
1061	743	1	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	2.1025	3.8199999
1062	746	0	1019	*~*~*~*~*~*~*~*	1	10.331667	0.58333302
1063	746	0	1019	*~*~*~*~*~*~*~*	0	10.671667	0.063333511
1064	747	0	1045	[#7;!H0;v1]	1	10.6375	0.024999619
1065	747	0	1045	[#7;!H0;v1]	0	10.455	0.86999989
1066	748	0	1128	[NH3+][CH2]	1	10.690001	0.11999989
1067	748	0	1128	[NH3+][CH2]	0	10.569167	0.28749943
1068	752	0	1053	[#7]~*~[v3]	1	10.505	0.17000008
1069	752	0	1053	[#7]~*~[v3]	0	10.389999	1.2799997
1070	753	0	1031	[r3]	1	8.0266666	0.32000017
1071	753	1	1031	[r3]	0	10.46325	1.7366667
1072	754	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	2.915	0.93000007
1073	754	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.2849998	0.17000008
1074	755	0	1018	a-a	1	3.0050001	1.7900002
1075	755	0	1018	a-a	0	2.2595	3.681
1076	756	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	3.5	0
1077	756	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	4.3000002	0.4000001
1078	757	0	1067	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	1	3.728889	1.5333333
1079	757	0	1067	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]-*	0	3.415	0.36999989
1080	758	1	1034	[#7]~*~[v4]	1	5.5211248	2.8499999
1081	758	1	1034	[#7]~*~[v4]	0	6.6301999	4.5300002
1082	759	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	6.4833336	0.25
1083	759	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	7.3340001	1.2599998
1084	760	0	1031	[r3]	1	2.2033334	0.25999999
1085	760	1	1031	[r3]	0	6.9400001	6.6599998
1086	761	1	1026	[CH3]	1	7.7179999	5.1599994
1087	761	1	1026	[CH3]	0	7.5539999	1.8250003
1088	763	1	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	5.0120001	1.3200002
1089	763	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	5.2449999	2.7099998
1090	764	0	1032	C([CH3])[CH3]	1	6.2800002	0
1091	764	0	1032	C([CH3])[CH3]	0	6.355	0.10999966
1092	765	0	1058	O=A~A~A~A~[!#1;!#6]	1	5.75	1.1400003
1093	765	0	1058	O=A~A~A~A~[!#1;!#6]	0	6.0150003	0.11000013
1094	766	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	7.8333335	0.12999964
1095	766	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	7.9849997	0.82999945
1096	767	0	1004	a[!#1;!#6]	1	6.5910001	4.7820005
1097	767	0	1004	a[!#1;!#6]	0	10.344999	0.68999958
1098	768	0	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	6.1549997	0.1500001
1099	768	0	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	6.103333	3.6399999
1100	769	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	7.9833331	0.44999981
1101	769	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	7.2030001	1.1700001
1102	770	0	1079	[r][CH3]	1	0.87	1.4400001
1103	770	0	1079	[r][CH3]	0	1.5733334	0.35000002
1104	772	0	1060	[CH2][CH2][CH3]	1	3.625	0.050000191
1105	772	0	1060	[CH2][CH2][CH3]	0	3.5666666	0.059999943
1106	773	0	1004	a[!#1;!#6]	1	3.5949998	0.029999971
1107	773	0	1004	a[!#1;!#6]	0	2.1950002	0.37000012
1108	774	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	4.1666665	1.3999999
1109	774	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	8.8549995	5.9299998
1110	775	0	1006	[#7]~[v4]	1	7.2849998	0.80999994
1111	775	0	1006	[#7]~[v4]	0	8.3999996	4.27
1112	776	1	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	7.602375	2.0594997
1113	776	1	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	7.8344998	1.21
1114	777	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	6.6500001	1.9500003
1115	777	1	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	8.7174997	5.5999994
1116	778	0	1037	Cl	1	7.2833333	2.2000003
1117	778	0	1037	Cl	0	10.335834	4.9500003
1118	779	0	1016	[!#1;!#6]AA[!#1;!#6]	1	10.8	0.19999981
1119	779	0	1016	[!#1;!#6]AA[!#1;!#6]	0	9.7933331	1.8900003
1120	781	0	1083	Br	1	6.3000002	0.5999999
1121	781	1	1083	Br	0	6.336	1.8533335
1122	782	1	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	7.4312501	0.36000013
1123	782	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	8.4066668	1.8300004
1124	783	1	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	8.5452003	0.35400009
1125	783	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	9.1133337	0.90999985
1126	784	1	1130	[CH3][$(*!-*)]~[$(*!-*)]~[$(*!-*)][CH3]	1	10.577499	0.040000916
1127	784	1	1130	[CH3][$(*!-*)]~[$(*!-*)]~[$(*!-*)][CH3]	0	10.35	0.27999973
1128	785	0	1032	C([CH3])[CH3]	1	10.655	0.069999695
1129	785	1	1032	C([CH3])[CH3]	0	10.071524	0.93499947
1130	790	0	1060	[CH2][CH2][CH3]	1	10.22	0.14000034
1131	790	0	1060	[CH2][CH2][CH3]	0	10.053333	0.63000011
1132	791	1	1113	[$(*!-*)]*[+]	1	7.7200003	0.68000031
1133	791	1	1113	[$(*!-*)]*[+]	0	9.2159996	2.4499998
1134	792	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	9.566	0.051000595
1135	792	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	10.025833	0.78749943
1136	793	0	1079	[r][CH3]	1	9.3275003	1.8649998
1137	793	0	1079	[r][CH3]	0	10.135	0.27000046
1138	795	0	1034	[#7]~*~[v4]	1	7.7433333	0.090000153
1139	795	0	1034	[#7]~*~[v4]	0	7.7633333	0.13000011
1140	796	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	6.7909999	3.5179996
1141	796	0	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	7.3983331	1.7549996
1142	797	1	1061	[$(*!-*)]*C	1	7.9366665	0.69333315
1143	797	0	1061	[$(*!-*)]*C	0	8.4133339	1.9900002
1144	798	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	9.2700005	0.080000877
1145	798	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	9.2649994	0.34999943
1146	799	0	1039	[CH2][CH2][CH2]	1	10.34	0.27999973
1147	799	0	1039	[CH2][CH2][CH2]	0	9.5516672	1.7950001
1148	800	1	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	1	7.0811872	1.4247499
1149	800	1	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	0	7.4570003	3.9450002
1150	804	0	1106	CC(C)C	1	8.79	0.66999912
1151	804	1	1106	CC(C)C	0	8.3275003	0.31999969
1152	806	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	9.3575001	0.024999619
1153	806	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	9.6525002	0.005000114
1154	808	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	8.0795555	0.046999931
1155	808	1	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	9.0418167	0.33000088
1156	809	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	10.086801	0.074000359
1157	809	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	8.8544998	1.1650009
1158	812	0	1112	[A;$(*!-*)][A;H2]	1	3.6040001	0.23200011
1159	812	0	1112	[A;$(*!-*)][A;H2]	0	3.865	1.0700002
1160	813	0	1008	*~*~*~*~*~*~*~*~*	1	4.6500001	2.5
1161	813	0	1008	*~*~*~*~*~*~*~*~*	0	5.0599999	0.71999979
1162	816	0	1037	Cl	1	5.5874996	0.21499968
1163	816	0	1037	Cl	0	6.4775	0.24499989
1164	817	0	1026	[CH3]	1	6.6099997	0.059999943
1165	817	1	1026	[CH3]	0	3.9275	5.48
1166	818	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.36625	0.61999989
1167	818	1	1100	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	2.9129999	1.5549998
1168	819	1	1076	[*;$(*!-*)][C;!$(*!-*)]	1	3.8099999	2.1500001
1169	819	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	2.6946666	1.1299999
1170	820	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	5.0166669	1
1171	820	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	2.9200001	2.8800001
1172	821	1	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	4.1457143	0.83999991
1173	821	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.0088887	2.0133331
1174	822	1	1019	*~*~*~*~*~*~*~*	1	4.6816669	0.86999989
1175	822	0	1019	*~*~*~*~*~*~*~*	0	4.7712498	0.13249969
1176	823	0	1011	[av3]a([+])[av3]	1	4.835	0.26999998
1177	823	0	1011	[av3]a([+])[av3]	0	4.6599998	0.34000015
1178	824	0	1032	C([CH3])[CH3]	1	4.0999999	0.6400001
1179	824	0	1032	C([CH3])[CH3]	0	4.3383336	0.13499975
1180	825	0	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	1	4.395	0.93833351
1181	825	1	1077	[Av1][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)][Av1]	0	4.73875	0.71500015
1182	826	0	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	1	3.3083334	0.20000005
1183	826	0	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	0	3.5825	0.41999984
1184	827	1	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	1	4.244	1.3599999
1185	827	0	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	0	4.8283334	3.155
1186	828	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	3.1259999	2.6600001
1187	828	1	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	3.5566666	3.6500001
1188	829	1	1064	[#7;!H0;v2]	1	6.3699999	2.5999999
1189	829	1	1064	[#7;!H0;v2]	0	5.3075457	7.04
1190	830	0	1019	*~*~*~*~*~*~*~*	1	6.1966667	3.4066668
1191	830	0	1019	*~*~*~*~*~*~*~*	0	7.1149998	0.73000002
1192	832	1	1122	[#7](**[$(*!-*)])**[$(*!-*)]	1	5.3666668	1.48
1193	832	1	1122	[#7](**[$(*!-*)])**[$(*!-*)]	0	6.262857	0.94000006
1194	833	1	1032	C([CH3])[CH3]	1	5.855	0.30000019
1195	833	1	1032	C([CH3])[CH3]	0	5.8540001	0.57999992
1196	834	1	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	-0.64749998	2.21
1197	834	0	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	2.4633334	0.39999986
1198	835	0	1005	[$(*!-*)]A[!#1;!#6]	1	3.1333332	0.060000181
1199	835	0	1005	[$(*!-*)]A[!#1;!#6]	0	4.2674999	1.1399999
1200	836	0	1011	[av3]a([+])[av3]	1	2.0733333	1.3100001
1201	836	0	1011	[av3]a([+])[av3]	0	3.4425001	0.075000048
1202	837	0	1018	a-a	1	4.0250001	0.49000001
1203	837	1	1018	a-a	0	2.4993751	3.2625
1204	838	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	4.0947919	0.84750009
1205	838	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	2.2649999	2.55
1206	839	0	1020	[#8,#16,#34,#52,#84;H0]	1	2.0275002	0.96499991
1207	839	0	1020	[#8,#16,#34,#52,#84;H0]	0	2.1624999	0.84500003
1208	840	1	1059	[#9,#17,#35,#53,#85;H0]	1	2.8759999	0.9849999
1209	840	0	1059	[#9,#17,#35,#53,#85;H0]	0	2.665	0.17000008
1210	841	0	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	1	2.3633332	0.019999981
1211	841	1	1124	[#9,#17,#35,#53,#85]aaa[#9,#17,#35,#53,#85]	0	3.7693334	1.0999999
1212	843	1	1023	[!#1;!#6;!#7]	1	3.638	2.5499997
1213	843	1	1023	[!#1;!#6;!#7]	0	4.9720001	1.3099999
1214	844	1	1018	a-a	1	4.5949998	0.75
1215	844	1	1018	a-a	0	5.0725002	5.4300003
1216	845	1	1101	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	5.6416664	1.5299997
1217	845	1	1101	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	5.0149999	2.6000004
1218	846	0	1037	Cl	1	1.72	2.2399998
1219	846	0	1037	Cl	0	3.0233333	0.4000001
1220	847	0	1006	[#7]~[v4]	1	0.73750001	2.26
1221	847	0	1006	[#7]~[v4]	0	3.8533332	0.30999994
1222	848	0	1086	C=C	1	5.1433334	0.75
1223	848	1	1086	C=C	0	5.3491664	5.4833331
1224	849	0	1006	[#7]~[v4]	1	1.0133333	2.1599998
1225	849	0	1006	[#7]~[v4]	0	5.6999998	6.5199995
1226	852	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	9.5200005	0.25999928
1227	852	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	9.5799999	0.10999966
1228	853	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	8.9866667	0.10000038
1229	853	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	9.3266668	0.18000031
1230	856	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	1	9.2474995	2.0149994
1231	856	0	1080	[A;!$(*!-*)][$(*!-*)]~[$(*!-*)]~[$(*!-*)][A;!$(*!-*)]	0	9.6133337	0.73999977
1232	857	0	1004	a[!#1;!#6]	1	5.875	0.90999985
1233	857	0	1004	a[!#1;!#6]	0	9.8099995	2.3200006
1234	858	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	0.28	0.33000001
1235	858	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	6.855	5.6900005
1236	859	0	1026	[CH3]	1	13.485001	0.070000648
1237	859	0	1026	[CH3]	0	13.344999	0.029999733
1238	861	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.3575001	6.3400002
1239	861	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.2833333	1.0499997
1240	863	1	1133	[#7r5]	1	9.7288666	0.86999989
1241	863	0	1133	[#7r5]	0	10.16	2.54
1242	864	0	1026	[CH3]	1	12.21	0.18000031
1243	864	0	1026	[CH3]	0	11.73	0.46000004
1244	865	1	1037	Cl	1	12.105	0.19999981
1245	865	1	1037	Cl	0	12.0925	0.34000015
1246	867	0	1079	[r][CH3]	1	11.219999	0.019999504
1247	867	0	1079	[r][CH3]	0	11.176666	0.10999966
1248	873	0	1037	Cl	1	13.306666	1.8600006
1249	873	0	1037	Cl	0	11.292222	3.1333332
1250	875	1	1026	[CH3]	1	15.495	0.17000008
1251	875	0	1026	[CH3]	0	14.24	1.7600002
1252	879	1	1026	[CH3]	1	9.5666666	2.5366669
1253	879	0	1026	[CH3]	0	9.5533333	3.9200001
1254	885	0	1032	C([CH3])[CH3]	1	4.5249996	0.089999676
1255	885	0	1032	C([CH3])[CH3]	0	4.5516667	0.26000023
1256	909	0	1083	Br	1	1.3150001	0.14999998
1257	909	0	1083	Br	0	1.3075	0.015000105
1258	914	0	1043	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~O	1	2.74	0.51999998
1259	914	0	1043	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~O	0	1.99	0.15999997
1260	915	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	4.5749998	0.03000021
1261	915	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.4966664	0.36999989
1262	917	0	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	3.23	0.059999943
1263	917	0	1072	[OH][$(*!-*)](=O)[$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	3.415	0.63000011
1264	920	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	3.444	0.007999897
1265	920	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	3.349	0.14700007
1266	921	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.6767499	0.65666676
1267	921	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	3.7394998	1.0884998
1268	925	0	1032	C([CH3])[CH3]	1	4.2344999	0.071000099
1269	925	0	1032	C([CH3])[CH3]	0	3.95	0.36000013
1270	926	0	1032	C([CH3])[CH3]	1	3.595	0.090000153
1271	926	0	1032	C([CH3])[CH3]	0	3.8199999	0.059999943
1272	927	0	1032	C([CH3])[CH3]	1	4.3522501	0.044500351
1273	927	1	1032	C([CH3])[CH3]	0	3.9958334	0.63666654
1274	930	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	3.395	0.050000191
1275	930	0	1028	[OH][$(*!-*)](=O)[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	4.02	0.96000004
1276	933	0	1084	[*;$(*(@*)(@*)@*)]	1	3.941	0.53199983
1277	933	0	1084	[*;$(*(@*)(@*)@*)]	0	3.8325	0.74499989
1278	939	1	1084	[*;$(*(@*)(@*)@*)]	1	3.8239999	1.3800001
1279	939	0	1084	[*;$(*(@*)(@*)@*)]	0	4.835	0.19000006
1280	945	0	1037	Cl	1	3.0766666	0.059999943
1281	945	0	1037	Cl	0	3.1075001	0.045000076
1282	947	0	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	1	3.5401666	0.61966658
1283	947	1	1073	[#9,#17,#35,#53,#85]aa[A!$(*!-*)]	0	3.2363334	1.7
1284	948	0	1026	[CH3]	1	3.7225001	0.45000005
1285	948	0	1026	[CH3]	0	3.4200001	0.65999985
1286	966	0	1041	[*;$(*!-*)]A(A)A	1	2.4349999	0.45000005
1287	966	0	1041	[*;$(*!-*)]A(A)A	0	2.5699999	0.059999943
1288	969	1	1039	[CH2][CH2][CH2]	1	4.2754998	0.96199989
1289	969	0	1039	[CH2][CH2][CH2]	0	3.9499998	1.22
1290	975	1	1118	[$(*!-*)][CH3]	1	4.1662502	1.1550002
1291	975	1	1118	[$(*!-*)][CH3]	0	4.6550002	0.85999966
1292	983	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	0.51499999	0.52999997
1293	983	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	3.0200002	4.3200002
1294	993	0	1094	[N+]***[!#1;!#6]	1	7.96	0.52000046
1295	993	0	1094	[N+]***[!#1;!#6]	0	8.7399998	2.3600001
1296	995	1	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	1	9.6049995	0.34999943
1297	995	0	1007	[#8,#16,#34,#52,#84;H][$(*!-*)]	0	9.6549997	0.010000229
1298	996	0	1005	[$(*!-*)]A[!#1;!#6]	1	8.4449997	0.010000229
1299	996	0	1005	[$(*!-*)]A[!#1;!#6]	0	8.7266665	0.14000034
1300	997	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	8.4200001	0.44000053
1301	997	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	6.2049999	0.050000191
1302	999	0	1053	[#7]~*~[v3]	1	7.5500002	0.70000029
1303	999	0	1053	[#7]~*~[v3]	0	7.4974999	0.90499973
1304	1000	0	1017	[$(*!-*);!r][r]	1	8.2399998	0.079999924
1305	1000	0	1017	[$(*!-*);!r][r]	0	9.3066664	1.9200001
1306	1002	0	1112	[A;$(*!-*)][A;H2]	1	7.5566669	1.9700003
1307	1002	0	1112	[A;$(*!-*)][A;H2]	0	8	1
1308	1003	0	1031	[r3]	1	7.4399996	2.52
1309	1003	0	1031	[r3]	0	8.2199993	3.96
1310	1009	0	1005	[$(*!-*)]A[!#1;!#6]	1	8.6075001	0.39500046
1311	1009	0	1005	[$(*!-*)]A[!#1;!#6]	0	8.7199993	0.27999973
1312	1011	0	1064	[#7;!H0;v2]	1	9.2000008	1.3599997
1313	1011	0	1064	[#7;!H0;v2]	0	7.4850001	0.090000153
1314	1014	0	1026	[CH3]	1	7.0016665	0.43499947
1315	1014	1	1026	[CH3]	0	8.4274998	2.7199998
1316	1015	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	7.1833334	1.8300004
1317	1015	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	9.5570002	0.47500038
1318	1017	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	9.1066666	0.58666611
1319	1017	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	10.67	0.18000031
1320	1019	0	1084	[*;$(*(@*)(@*)@*)]	1	9.8600006	0.67999935
1321	1019	0	1084	[*;$(*(@*)(@*)@*)]	0	9.7616663	0.34500027
1322	1026	1	1053	[#7]~*~[v3]	1	8.4456253	2.2200003
1323	1026	0	1053	[#7]~*~[v3]	0	6.6566668	0.71000004
1324	1027	0	1026	[CH3]	1	7.5650001	0.2699995
1325	1027	0	1026	[CH3]	0	8.916666	0.27333355
1326	1031	0	1039	[CH2][CH2][CH2]	1	10.565001	0.2300005
1327	1031	0	1039	[CH2][CH2][CH2]	0	11.015	0.63000011
1328	1036	0	1005	[$(*!-*)]A[!#1;!#6]	1	8.1033335	0.37999964
1329	1036	0	1005	[$(*!-*)]A[!#1;!#6]	0	8.3000002	0.020000458
1330	1037	0	1032	C([CH3])[CH3]	1	8.1499996	0.17999935
1331	1037	0	1032	C([CH3])[CH3]	0	8.0916662	0.12500095
1332	1040	0	1039	[CH2][CH2][CH2]	1	7.7399998	0.44000006
1333	1040	0	1039	[CH2][CH2][CH2]	0	8.8999996	0
1334	1043	0	1060	[CH2][CH2][CH3]	1	6.5450001	0.090000153
1335	1043	0	1060	[CH2][CH2][CH3]	0	6.5550003	0.23000002
1336	1044	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	8.6999998	1.1000004
1337	1044	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	9.375	0.049999237
1338	1045	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	10.076833	0.65999985
1339	1045	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	8.9899998	1.04
1340	1047	0	1112	[A;$(*!-*)][A;H2]	1	7.6975002	0.14499998
1341	1047	0	1112	[A;$(*!-*)][A;H2]	0	8.9205551	1.1316662
1342	1050	0	1034	[#7]~*~[v4]	1	5.6999998	0
1343	1050	0	1034	[#7]~*~[v4]	0	7.0950003	0.009999752
1344	1051	0	1040	[#7]**[#9,#17,#35,#53,#85]	1	8.7933331	0.28999996
1345	1051	0	1040	[#7]**[#9,#17,#35,#53,#85]	0	9.4875002	3.0049996
1346	1052	0	1034	[#7]~*~[v4]	1	10.849999	0.23999977
1347	1052	0	1034	[#7]~*~[v4]	0	10.74	0.020000458
1348	1056	0	1064	[#7;!H0;v2]	1	4.6300001	2.8400002
1349	1056	1	1064	[#7;!H0;v2]	0	5.5062499	1.5500002
1350	1057	0	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	1	8.3100004	0.079999924
1351	1057	0	1055	[$(*!-*)]([!$(*!-*)])[!$(*!-*)]	0	5.7449999	6.4300003
1352	1060	0	1020	[#8,#16,#34,#52,#84;H0]	1	9.5249996	0.32999992
1353	1060	0	1020	[#8,#16,#34,#52,#84;H0]	0	8.0750008	0.050000191
1354	1061	0	1063	[#7][CH3]	1	3.23	3.04
1355	1061	0	1063	[#7][CH3]	0	0.97500002	0.089999974
1356	1071	0	1063	[#7][CH3]	1	10.0945	1.5275002
1357	1071	1	1063	[#7][CH3]	0	10.832	0.45333385
1358	1080	1	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	5.2697501	0.3499999
1359	1080	1	1117	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	5.7725	2.8499999
1360	1081	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	4.79	2.6199999
1361	1081	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	7.8570004	0.36000013
1362	1083	0	1026	[CH3]	1	7.6949997	0.58999968
1363	1083	0	1026	[CH3]	0	6.973	0.48600006
1364	1085	0	1005	[$(*!-*)]A[!#1;!#6]	1	7.2049999	0.069999695
1365	1085	0	1005	[$(*!-*)]A[!#1;!#6]	0	6.6750002	6.6599998
1366	1086	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	6.2366667	3.23
1367	1086	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	9.9399996	0.5
1368	1087	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	7.0816665	0.96499968
1369	1087	0	1025	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	8.2625008	0.005000114
1370	1088	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	5.3800001	0.42000008
1371	1088	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	4.7666664	1.0799999
1372	1101	0	1079	[r][CH3]	1	7.3299999	1.1700001
1373	1101	0	1079	[r][CH3]	0	7.0124998	0.39499998
1374	1112	0	1005	[$(*!-*)]A[!#1;!#6]	1	6.855	0.050000191
1375	1112	0	1005	[$(*!-*)]A[!#1;!#6]	0	8.3497496	1.0794997
1376	1113	0	1026	[CH3]	1	7.7740002	0.77199984
1377	1113	0	1026	[CH3]	0	7.895	1.21
1378	1115	0	1005	[$(*!-*)]A[!#1;!#6]	1	7.5999999	5.5999994
1379	1115	0	1005	[$(*!-*)]A[!#1;!#6]	0	9.835	0.88999939
1380	1121	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	5.6833334	0.87333345
1381	1121	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	6.771111	0.67999983
1382	1122	0	1096	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	7.2799997	0.099999905
1383	1122	0	1096	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	7.5825	0.015000343
1384	1124	0	1037	Cl	1	8.5599995	0.1600008
1385	1124	0	1037	Cl	0	8.5353336	0.35400009
1386	1126	0	1096	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	10.58	0.040000916
1387	1126	0	1096	[OH][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	10.575	0.030000687
1388	1127	0	1008	*~*~*~*~*~*~*~*~*	1	10.27	0.019999504
1389	1127	0	1008	*~*~*~*~*~*~*~*~*	0	10.403334	0.22000027
1390	1129	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	10.326667	0.30000019
1391	1129	1	1076	[*;$(*!-*)][C;!$(*!-*)]	0	9.880167	0.54399967
1392	1132	0	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	7.8050003	0.41000032
1393	1132	0	1044	[OH][$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	7.6350002	0.61000013
1394	1133	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	9.1949997	0.63000011
1395	1133	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	9.2299995	2.4499998
1396	1140	0	1011	[av3]a([+])[av3]	1	7.8359995	2.2079997
1397	1140	0	1011	[av3]a([+])[av3]	0	5.7460003	0.64800024
1398	1142	0	1005	[$(*!-*)]A[!#1;!#6]	1	8	0.63999987
1399	1142	0	1005	[$(*!-*)]A[!#1;!#6]	0	7.873333	0.49333334
1400	1148	0	1037	Cl	1	7.6873751	0.094749928
1401	1148	0	1037	Cl	0	6.4749999	0.32999992
1402	1149	0	1020	[#8,#16,#34,#52,#84;H0]	1	6.3933334	2.48
1403	1149	0	1020	[#8,#16,#34,#52,#84;H0]	0	9.0524998	0.84500027
1404	1151	0	1112	[A;$(*!-*)][A;H2]	1	8.46	0.059999466
1405	1151	0	1112	[A;$(*!-*)][A;H2]	0	8.1949997	0.050000191
1406	1155	0	1102	F	1	9.1149998	0.33000088
1407	1155	0	1102	F	0	8.9930277	0.026416779
1408	1156	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	10.1	0
1409	1156	0	1116	[OH][$(*!-*)](~[$(*!-*)]~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	10.078	0.074000359
1410	1157	0	1011	[av3]a([+])[av3]	1	8.7049999	0.090000153
1411	1157	0	1011	[av3]a([+])[av3]	0	8.9541664	1.1650009
1412	1165	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	1	4.2650003	3.0300002
1413	1165	0	1015	[$(*!-*)][#9,#17,#35,#53,#85]	0	3.5899999	5.48
1414	1166	0	1083	Br	1	3.5599999	0.039999962
1415	1166	0	1083	Br	0	3.1725001	0.42499995
1416	1167	0	1008	*~*~*~*~*~*~*~*~*	1	2.3025	0.014999866
1417	1167	0	1008	*~*~*~*~*~*~*~*~*	0	3.3199999	1.3599999
1418	1168	0	1069	[$(*!-*)]C(=O)C	1	2.9400001	1.3399999
1419	1168	1	1069	[$(*!-*)]C(=O)C	0	4.2449999	0.36999989
1420	1169	0	1060	[CH2][CH2][CH3]	1	2.48	0.019999981
1421	1169	0	1060	[CH2][CH2][CH3]	0	2.8377779	1.1299999
1422	1172	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	4.2433333	0.83999991
1423	1172	1	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	4.0725002	0.35000014
1424	1174	0	1135	[#7!H0][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	1	4.4250002	0.25
1425	1174	0	1135	[#7!H0][$(*!-*)](~[$(*!-*)]-*)~[$(*!-*)]~[$(*!-*)]-*	0	4.9383335	0.46333361
1426	1181	0	1079	[r][CH3]	1	4.7550001	0.64999962
1427	1181	0	1079	[r][CH3]	0	4.7224998	0.71500015
1428	1184	0	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	4.1700001	0.5599997
1429	1184	0	1024	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	4.2933331	1.3599999
1430	1186	0	1040	[#7]**[#9,#17,#35,#53,#85]	1	3.3033333	0.57999992
1431	1186	0	1040	[#7]**[#9,#17,#35,#53,#85]	0	2.8600001	2.6600001
1432	1187	1	1005	[$(*!-*)]A[!#1;!#6]	1	3.115	3.6500001
1433	1187	0	1005	[$(*!-*)]A[!#1;!#6]	0	4.4400001	0.61999989
1434	1188	0	1005	[$(*!-*)]A[!#1;!#6]	1	5.1900001	1.2799997
1435	1188	1	1005	[$(*!-*)]A[!#1;!#6]	0	6.96	0.44000006
1436	1189	1	1137	[#7]~[$(*!-*)][!$(*!-*)]	1	3.744	3.0600002
1437	1189	1	1137	[#7]~[$(*!-*)][!$(*!-*)]	0	6.6104999	6.6570005
1438	1192	1	1137	[#7]~[$(*!-*)][!$(*!-*)]	1	5.5999999	1.1599998
1439	1192	0	1137	[#7]~[$(*!-*)][!$(*!-*)]	0	4.8999996	0.55999994
1440	1193	0	1019	*~*~*~*~*~*~*~*	1	6.5666666	0.10999966
1441	1193	1	1019	*~*~*~*~*~*~*~*	0	6.0349998	0.73000002
1442	1194	0	1034	[#7]~*~[v4]	1	5.7666669	0.10000038
1443	1194	0	1034	[#7]~*~[v4]	0	5.9433331	0.19000006
1444	1195	0	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	1	6.0249996	0.11000013
1445	1195	0	1088	[#7!H0][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]-*	0	5.7399998	0.51999998
1446	1196	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	1	-0.63499999	2.21
1447	1196	0	1035	[O][$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[$(*!-*)]~[A]	0	-0.65999997	0.74000001
1448	1203	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	0.98374999	0.27249998
1449	1203	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	4.0150003	0.19000006
1450	1208	0	1102	F	1	3.3474998	0.29499984
1451	1208	0	1102	F	0	2.5616667	0.12500024
1452	1211	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	3.5466666	0.059999943
1453	1211	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	4.1033335	1.0333333
1454	1212	0	1083	Br	1	3.3833334	1.22
1455	1212	0	1083	Br	0	4.02	2.4399998
1456	1213	0	1139	[$(*!-*);$(*(@*)(@*)@*)]~[$(*!-*)]~[$(*!-*);$(*(@*)(@*)@*)]	1	4.8666668	1.2999997
1457	1213	0	1139	[$(*!-*);$(*(@*)(@*)@*)]~[$(*!-*)]~[$(*!-*);$(*(@*)(@*)@*)]	0	5.1300001	0.65999985
1458	1214	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	1	4.6350002	0.03000021
1459	1214	0	1081	[#9,#17,#35,#53,#85][$(*!-*)][$(*!-*)][$(*!-*)][#9,#17,#35,#53,#85]	0	4.5549998	0.75
1460	1215	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	5.0799999	0.099999905
1461	1215	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	5.0650001	5.4300003
1462	1216	0	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	1	5.395	1.5299997
1463	1216	1	1038	[$(*!-*)][!$(*!-*)][$(*!-*)]~[$(*!-*)]	0	5.7649999	0.36999989
1464	1217	0	1017	[$(*!-*);!r][r]	1	5.7633333	1.9500003
1465	1217	0	1017	[$(*!-*);!r][r]	0	4.2666664	0.12000036
1466	1223	0	1006	[#7]~[v4]	1	6.4949999	5.3099995
1467	1223	0	1006	[#7]~[v4]	0	4.2033329	1.0733333
1468	1238	0	1026	[CH3]	1	6.6900001	1.6999998
1469	1238	0	1026	[CH3]	0	2.0250001	1.6499999
1470	1240	0	1026	[CH3]	1	9.7749996	0.86999989
1471	1240	0	1026	[CH3]	0	9.6981106	0.5
1472	1244	0	1004	a[!#1;!#6]	1	12.055	0.13000011
1473	1244	0	1004	a[!#1;!#6]	0	12.155	0.069999695
1474	1245	0	1020	[#8,#16,#34,#52,#84;H0]	1	12.215	0.050000191
1475	1245	0	1020	[#8,#16,#34,#52,#84;H0]	0	11.969999	0.14000034
1476	1250	0	1005	[$(*!-*)]A[!#1;!#6]	1	15.465	0.11000061
1477	1250	0	1005	[$(*!-*)]A[!#1;!#6]	0	15.525	0.10999966
1478	1252	0	1020	[#8,#16,#34,#52,#84;H0]	1	8.665	1.4300003
1479	1252	0	1020	[#8,#16,#34,#52,#84;H0]	0	10.468333	0.03666687
1480	1273	0	1008	*~*~*~*~*~*~*~*~*	1	3.96	0.43999982
1481	1273	0	1008	*~*~*~*~*~*~*~*~*	0	4.0316668	0.63666654
1482	1278	0	1026	[CH3]	1	3.8150001	0.6099999
1483	1278	0	1026	[CH3]	0	3.8299999	1.3800001
1484	1283	0	1004	a[!#1;!#6]	1	3.5195	0.78999996
1485	1283	0	1004	a[!#1;!#6]	0	2.6700001	0.81999993
1486	1288	0	1004	a[!#1;!#6]	1	4.2749996	0.1500001
1487	1288	0	1004	a[!#1;!#6]	0	4.276	0.96199989
1488	1290	0	1058	O=A~A~A~A~[!#1;!#6]	1	4.105	1.0100002
1489	1290	0	1058	O=A~A~A~A~[!#1;!#6]	0	4.2275	1.0550001
1490	1291	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	1	4.48	0.85999966
1491	1291	0	1052	[!#1;!#6]~A~A~A~[!#1;!#6]	0	4.8299999	0.099999905
1492	1296	0	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	1	9.6749992	0.21000004
1493	1296	0	1012	[OH][$(*!-*)]~[$(*!-*)](~*)~*	0	9.5349998	0.21000004
1494	1315	0	1084	[*;$(*(@*)(@*)@*)]	1	9.1450005	0.089999199
1495	1315	0	1084	[*;$(*(@*)(@*)@*)]	0	7.71	2.48
1496	1317	0	1111	[#7;!H0;v3]	1	9.4899998	0.040000916
1497	1317	0	1111	[#7;!H0;v3]	0	9.6016665	0.47500038
1498	1322	0	1076	[*;$(*!-*)][C;!$(*!-*)]	1	8.1599998	2.2200003
1499	1322	0	1076	[*;$(*!-*)][C;!$(*!-*)]	0	8.7312498	0.46249962
1500	1349	0	1020	[#8,#16,#34,#52,#84;H0]	1	6.1374998	0.32500029
1501	1349	0	1020	[#8,#16,#34,#52,#84;H0]	0	4.875	0.25
1502	1357	0	1064	[#7;!H0;v2]	1	10.958889	0.076666832
1503	1357	0	1064	[#7;!H0;v2]	0	10.641666	0.21666718
1504	1358	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	5.4200001	0.039999962
1505	1358	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	5.1195002	0.059000015
1506	1359	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	7.0249996	0.57000017
1507	1359	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.52	0.11999989
1508	1391	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	1	10.037833	0.14233398
1509	1391	0	1009	[!#6;!#14;!#32;!#50;!#82;!H0]~*~*[!#6;!#14;!#32;!#50;!#82]	0	9.7224998	0.31499958
1510	1419	0	1004	a[!#1;!#6]	1	4.2350001	0.36999989
1511	1419	0	1004	a[!#1;!#6]	0	4.2550001	0.28999996
1512	1423	0	1008	*~*~*~*~*~*~*~*~*	1	4.0149999	0.31000018
1513	1423	0	1008	*~*~*~*~*~*~*~*~*	0	4.1300001	0.15999985
1514	1432	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	1.98	0.46000004
1515	1432	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	4.25	2.3000002
1516	1435	0	1033	[$(*!-*)][Ov2]	1	7.1149998	0.070000172
1517	1435	0	1033	[$(*!-*)][Ov2]	0	6.8050003	0.19000006
1518	1436	0	1008	*~*~*~*~*~*~*~*~*	1	3.9433334	3.0600002
1519	1436	0	1008	*~*~*~*~*~*~*~*~*	0	3.4449999	0.28999996
1520	1437	0	1006	[#7]~[v4]	1	6.7810001	6.6570005
1521	1437	0	1006	[#7]~[v4]	0	6.4400001	0.76999998
1522	1438	0	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	1	5.3050003	0.73000002
1523	1438	0	1126	[#7!H0][$(*!-*)]~[$(*!-*)]-*	0	5.895	0.40999985
1524	1441	0	1034	[#7]~*~[v4]	1	6.0450001	0.73000002
1525	1441	0	1034	[#7]~*~[v4]	0	6.0249996	0.11000013
1526	1463	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	1	5.6599998	0.11999989
1527	1463	0	1014	[$(*!-*)][#8,#16,#34,#52,#84;v2]	0	5.8699999	0.19999981
