@<TRIPOS>MOLECULE
112500539
173 179 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    10.3661    -1.8789     7.1078	O.3	1	noname	0.0000
2	O2     5.2090    -3.9218     8.0949	O.2	1	noname	0.0000
3	O3     9.3805    -3.2025     4.2421	O.2	1	noname	0.0000
4	O4     8.1467    -2.6956     1.8687	O.3	1	noname	0.0000
5	O5     4.2531     0.3189     7.6794	O.3	1	noname	0.0000
6	O6     0.1374    -3.7900    -1.9411	O.3	1	noname	0.0000
7	O7     6.4435    -0.6844     4.2417	O.3	1	noname	0.0000
8	O8     2.9814    -2.2610     2.1466	O.2	1	noname	0.0000
9	O9     4.2082    -3.0274     4.4110	O.2	1	noname	0.0000
10	O10    -0.1566     0.5557     1.4844	O.2	1	noname	0.0000
11	O11     1.3058    -4.2245     6.1397	O.3	1	noname	0.0000
12	O12     3.7003     2.4559    -0.7049	O.3	1	noname	0.0000
13	O13    -1.0359    -2.9568     4.8514	O.3	1	noname	0.0000
14	O14     2.6345     0.2524     3.1541	O.2	1	noname	0.0000
15	O15     5.9628     3.4828     3.1478	O.2	1	noname	0.0000
16	O16    -3.7245    -4.4025    10.1568	O.3	1	noname	0.0000
17	O17    10.9302     4.5968    17.1991	O.3	1	noname	0.0000
18	N1     7.2513    -3.5001     7.1576	N.3	1	noname	0.0000
19	N2     7.1595    -3.0904     4.0757	N.3	1	noname	0.0000
20	N3     0.8083    -1.1262     0.3925	N.3	1	noname	0.0000
21	N4     3.9021    -2.0047     6.4191	N.3	1	noname	0.0000
22	N5     1.4432    -2.6642     3.6823	N.3	1	noname	0.0000
23	N6     2.5753     1.7659     1.5416	N.3	1	noname	0.0000
24	N7    10.2633    -5.6202     0.5228	N.3	1	noname	0.0000
25	N8     5.1292     1.4510     3.7149	N.3	1	noname	0.0000
26	C1     9.2409    -3.7341     8.3574	C.3	1	noname	0.0000
27	C2     8.2205    -2.8208     6.3101	C.3	1	noname	0.0000
28	C3     9.5925    -3.0717     7.0113	C.3	1	noname	0.0000
29	C4     7.9383    -4.4783     7.9666	C.3	1	noname	0.0000
30	C5     9.0677    -2.7290     9.5201	C.3	1	noname	0.0000
31	C6     5.9089    -3.1445     7.4029	C.2	1	noname	0.0000
32	C7     8.2795    -3.1083     4.8361	C.2	1	noname	0.0000
33	C8     5.2036    -1.8712     7.0086	C.3	1	noname	0.0000
34	C9     0.8254    -2.3053     1.2564	C.3	1	noname	0.0000
35	C10     1.1510    -3.4747     0.2773	C.3	1	noname	0.0000
36	C11     4.8574    -0.8862     8.1855	C.3	1	noname	0.0000
37	C12     7.0278    -2.4728     2.7646	C.3	1	noname	0.0000
38	C13     0.9478    -2.9260    -1.1403	C.3	1	noname	0.0000
39	C14     0.3131    -1.5709    -0.8678	C.3	1	noname	0.0000
40	C15     6.7480    -0.9191     2.8936	C.3	1	noname	0.0000
41	C16     2.0045    -2.2105     4.9373	C.3	1	noname	0.0000
42	C17     1.7772    -2.3631     2.4053	C.2	1	noname	0.0000
43	C18     3.4526    -2.4560     5.2228	C.2	1	noname	0.0000
44	C19     0.8137     0.2178     0.7620	C.2	1	noname	0.0000
45	C20     5.5640    -0.3354     2.0316	C.3	1	noname	0.0000
46	C21     1.7746     1.3490     0.4211	C.3	1	noname	0.0000
47	C22     5.9875    -0.3995     9.0721	C.3	1	noname	0.0000
48	C23     1.1202    -2.8043     6.0749	C.3	1	noname	0.0000
49	C24     4.7895     0.9960     2.4072	C.3	1	noname	0.0000
50	C25     2.8519     1.2870    -0.7245	C.3	1	noname	0.0000
51	C26     8.2552    -4.0228     1.3048	C.3	1	noname	0.0000
52	C27     3.2910     0.9527     2.3583	C.2	1	noname	0.0000
53	C28    -0.3910    -2.4115     5.9989	C.3	1	noname	0.0000
54	C29     9.7016    -4.2261     0.7679	C.3	1	noname	0.0000
55	C30     2.3792     1.3022    -2.1797	C.3	1	noname	0.0000
56	C31    -1.2114    -2.8749     7.1490	C.2	1	noname	0.0000
57	C32    11.4850    -5.4519    -0.3267	C.3	1	noname	0.0000
58	C33    10.7091    -6.2632     1.8015	C.3	1	noname	0.0000
59	C34     9.3710    -6.5818    -0.2005	C.3	1	noname	0.0000
60	C35     5.7874     2.5936     4.0130	C.2	1	noname	0.0000
61	C36    -2.6171    -2.6536     7.1079	C.2	1	noname	0.0000
62	C37    -0.6920    -3.5615     8.2791	C.2	1	noname	0.0000
63	C38     6.2981     2.7879     5.3073	C.2	1	noname	0.0000
64	C39    -3.4717    -3.1610     8.1107	C.2	1	noname	0.0000
65	C40    -1.5019    -4.1144     9.3413	C.2	1	noname	0.0000
66	C41    -2.9116    -3.8812     9.1840	C.2	1	noname	0.0000
67	C42     6.0502     3.9930     5.9857	C.2	1	noname	0.0000
68	C43     7.1181     1.8273     5.9358	C.2	1	noname	0.0000
69	C44     6.5318     4.1826     7.2933	C.2	1	noname	0.0000
70	C45     7.6733     2.0581     7.2016	C.2	1	noname	0.0000
71	C46     7.3333     3.2075     7.9470	C.2	1	noname	0.0000
72	C47     7.8041     3.3773     9.2922	C.2	1	noname	0.0000
73	C48     8.0526     2.2935    10.1676	C.2	1	noname	0.0000
74	C49     8.0412     4.6663     9.8023	C.2	1	noname	0.0000
75	C50     8.4448     2.4947    11.5064	C.2	1	noname	0.0000
76	C51     8.4808     4.8578    11.1276	C.2	1	noname	0.0000
77	C52     8.7321     3.7807    12.0337	C.2	1	noname	0.0000
78	C53     9.2785     3.9510    13.3725	C.2	1	noname	0.0000
79	C54     9.5919     5.2491    13.8574	C.2	1	noname	0.0000
80	C55     9.5708     2.8665    14.2588	C.2	1	noname	0.0000
81	C56    10.1395     5.4641    15.1292	C.2	1	noname	0.0000
82	C57    10.1224     3.0555    15.5464	C.2	1	noname	0.0000
83	C58    10.4167     4.3703    15.9701	C.2	1	noname	0.0000
84	C59    12.3554     4.6103    17.1198	C.3	1	noname	0.0000
85	C60    12.9193     4.8764    18.5117	C.3	1	noname	0.0000
86	C61    14.4440     4.8526    18.4248	C.3	1	noname	0.0000
87	C62    15.0303     5.1091    19.8128	C.3	1	noname	0.0000
88	C63    16.5569     5.0883    19.7231	C.3	1	noname	0.0000
89	H1    10.0254    -4.4316     8.6593	H	1	noname	0.0000
90	H2     8.0231    -1.7518     6.3875	H	1	noname	0.0000
91	H3    10.2049    -3.7949     6.4659	H	1	noname	0.0000
92	H4     7.4038    -4.7936     8.8653	H	1	noname	0.0000
93	H5     8.1665    -5.3712     7.3771	H	1	noname	0.0000
94	H6     8.7863    -3.2243    10.4470	H	1	noname	0.0000
95	H7     8.3001    -2.0386     9.2566	H	1	noname	0.0000
96	H8     9.9504    -2.1210     9.6835	H	1	noname	0.0000
97	H9     5.8278    -1.3025     6.3552	H	1	noname	0.0000
98	H10    10.5386    -1.6328     6.1753	H	1	noname	0.0000
99	H11    -0.1903    -2.4363     1.6496	H	1	noname	0.0000
100	H12     6.3397    -3.3472     4.5217	H	1	noname	0.0000
101	H13     0.5213    -4.3411     0.4907	H	1	noname	0.0000
102	H14     2.1931    -3.8003     0.3525	H	1	noname	0.0000
103	H15     4.1329    -1.3576     8.8576	H	1	noname	0.0000
104	H16     6.1390    -2.9312     2.3380	H	1	noname	0.0000
105	H17     1.9206    -2.7864    -1.6302	H	1	noname	0.0000
106	H18    -0.7613    -1.6154    -0.8952	H	1	noname	0.0000
107	H19     0.5244    -0.9239    -1.6960	H	1	noname	0.0000
108	H20     3.1983    -1.6519     6.9792	H	1	noname	0.0000
109	H21     7.6709    -0.3548     2.7086	H	1	noname	0.0000
110	H22     1.8496    -1.1290     4.9970	H	1	noname	0.0000
111	H23     4.8432    -1.1064     1.9914	H	1	noname	0.0000
112	H24     5.9181    -0.2470     1.0091	H	1	noname	0.0000
113	H25     1.1610     2.2227     0.1815	H	1	noname	0.0000
114	H26     0.6642    -3.2154     3.7496	H	1	noname	0.0000
115	H27     6.4500    -1.2337     9.5463	H	1	noname	0.0000
116	H28     5.6204     0.2370     9.8661	H	1	noname	0.0000
117	H29     6.7000     0.1300     8.4763	H	1	noname	0.0000
118	H30     1.4729    -2.3872     7.0232	H	1	noname	0.0000
119	H31     5.0988     1.7213     1.6503	H	1	noname	0.0000
120	H32     3.4990     0.4228    -0.5721	H	1	noname	0.0000
121	H33     2.8115     2.7036     1.5592	H	1	noname	0.0000
122	H34     7.5385    -4.1142     0.4845	H	1	noname	0.0000
123	H35     8.0180    -4.7783     2.0531	H	1	noname	0.0000
124	H36     4.9146     0.7274     7.0741	H	1	noname	0.0000
125	H37    -0.4684    -1.3264     5.9776	H	1	noname	0.0000
126	H38     0.0606    -3.3766    -2.8307	H	1	noname	0.0000
127	H39     9.7955    -3.6149    -0.1376	H	1	noname	0.0000
128	H40    10.3674    -3.7667     1.5012	H	1	noname	0.0000
129	H41     5.6422    -1.2109     4.4334	H	1	noname	0.0000
130	H42     4.9178     0.8469     4.4450	H	1	noname	0.0000
131	H43     1.7650     0.4540    -2.4007	H	1	noname	0.0000
132	H44     1.7839     2.1669    -2.4100	H	1	noname	0.0000
133	H45     3.1976     1.1797    -2.8652	H	1	noname	0.0000
134	H46     1.0128    -4.5846     5.2774	H	1	noname	0.0000
135	H47    11.9550    -6.4208    -0.5305	H	1	noname	0.0000
136	H48    11.2136    -4.9898    -1.2817	H	1	noname	0.0000
137	H49     9.8785    -7.5522    -0.3139	H	1	noname	0.0000
138	H50     8.4514    -6.7425     0.3600	H	1	noname	0.0000
139	H51     9.1392    -6.2052    -1.1979	H	1	noname	0.0000
140	H52    11.1257    -7.2604     1.6101	H	1	noname	0.0000
141	H53     9.8680    -6.3539     2.4908	H	1	noname	0.0000
142	H54    11.4947    -5.6631     2.2744	H	1	noname	0.0000
143	H55    12.2084    -4.8060     0.1838	H	1	noname	0.0000
144	H56     3.1173     3.2443    -0.8373	H	1	noname	0.0000
145	H57    -0.6196    -2.5280     4.0791	H	1	noname	0.0000
146	H58    -3.0214    -2.1464     6.3480	H	1	noname	0.0000
147	H59     0.3269    -3.7209     8.3991	H	1	noname	0.0000
148	H60    -4.4709    -3.0147     8.0524	H	1	noname	0.0000
149	H61    -1.0592    -4.6744    10.1994	H	1	noname	0.0000
150	H62     5.5099     4.7390     5.5408	H	1	noname	0.0000
151	H63     7.3740     0.9643     5.4861	H	1	noname	0.0000
152	H64     6.2819     5.0560     7.7536	H	1	noname	0.0000
153	H65     8.3183     1.3558     7.5747	H	1	noname	0.0000
154	H66    -4.6580    -4.1840     9.9541	H	1	noname	0.0000
155	H67     7.9650     1.3301     9.8655	H	1	noname	0.0000
156	H68     7.9208     5.4936     9.2156	H	1	noname	0.0000
157	H69     8.5253     1.6552    12.0737	H	1	noname	0.0000
158	H70     8.6164     5.8349    11.3762	H	1	noname	0.0000
159	H71     9.4429     6.0945    13.2982	H	1	noname	0.0000
160	H72     9.4070     1.9039    14.0049	H	1	noname	0.0000
161	H73    10.3413     6.4165    15.4232	H	1	noname	0.0000
162	H74    10.3148     2.2518    16.1562	H	1	noname	0.0000
163	H75    12.6740     5.4016    16.4413	H	1	noname	0.0000
164	H76    12.7418     3.6804    16.7026	H	1	noname	0.0000
165	H77    12.5821     4.0974    19.1954	H	1	noname	0.0000
166	H78    12.5626     5.8241    18.9153	H	1	noname	0.0000
167	H79    14.7723     3.8769    18.0664	H	1	noname	0.0000
168	H80    14.8132     5.6124    17.7361	H	1	noname	0.0000
169	H81    14.6959     4.3302    20.4981	H	1	noname	0.0000
170	H82    14.7006     6.0831    20.1745	H	1	noname	0.0000
171	H83    16.9814     5.2708    20.7104	H	1	noname	0.0000
172	H84    16.8863     4.1147    19.3603	H	1	noname	0.0000
173	H85    16.8911     5.8646    19.0348	H	1	noname	0.0000
@<TRIPOS>BOND
1	28	1	1
2	1	98	1
3	2	31	2
4	3	32	2
5	37	4	1
6	4	51	1
7	36	5	1
8	5	124	1
9	38	6	1
10	6	126	1
11	40	7	1
12	7	129	1
13	8	42	2
14	9	43	2
15	10	44	2
16	48	11	1
17	11	134	1
18	50	12	1
19	12	144	1
20	53	13	1
21	13	145	1
22	14	52	2
23	15	60	2
24	16	66	1
25	16	154	1
26	17	83	1
27	17	84	1
28	18	27	1
29	18	29	1
30	18	31	1
31	19	32	1
32	19	37	1
33	19	100	1
34	20	34	1
35	20	39	1
36	20	44	1
37	21	33	1
38	21	43	1
39	21	108	1
40	22	41	1
41	22	42	1
42	22	114	1
43	23	46	1
44	23	52	1
45	23	121	1
46	24	54	1
47	24	57	1
48	24	58	1
49	24	59	1
50	49	25	1
51	25	60	1
52	25	130	1
53	26	28	1
54	26	29	1
55	26	30	1
56	26	89	1
57	27	28	1
58	27	32	1
59	27	90	1
60	28	91	1
61	29	92	1
62	29	93	1
63	30	94	1
64	30	95	1
65	30	96	1
66	31	33	1
67	33	36	1
68	33	97	1
69	34	35	1
70	34	42	1
71	34	99	1
72	35	38	1
73	35	101	1
74	35	102	1
75	36	47	1
76	36	103	1
77	37	40	1
78	37	104	1
79	38	39	1
80	38	105	1
81	39	106	1
82	39	107	1
83	40	45	1
84	40	109	1
85	41	43	1
86	41	48	1
87	41	110	1
88	44	46	1
89	45	49	1
90	45	111	1
91	45	112	1
92	46	50	1
93	46	113	1
94	47	115	1
95	47	116	1
96	47	117	1
97	48	53	1
98	48	118	1
99	49	52	1
100	49	119	1
101	50	55	1
102	50	120	1
103	51	54	1
104	51	122	1
105	51	123	1
106	53	56	1
107	53	125	1
108	54	127	1
109	54	128	1
110	55	131	1
111	55	132	1
112	55	133	1
113	56	61	2
114	56	62	1
115	57	135	1
116	57	136	1
117	57	143	1
118	58	140	1
119	58	141	1
120	58	142	1
121	59	137	1
122	59	138	1
123	59	139	1
124	60	63	1
125	61	64	1
126	61	146	1
127	62	65	2
128	62	147	1
129	63	67	2
130	63	68	1
131	64	66	2
132	64	148	1
133	65	66	1
134	65	149	1
135	67	69	1
136	67	150	1
137	68	70	2
138	68	151	1
139	69	71	2
140	69	152	1
141	70	71	1
142	70	153	1
143	71	72	1
144	72	73	2
145	72	74	1
146	73	75	1
147	73	155	1
148	74	76	2
149	74	156	1
150	75	77	2
151	75	157	1
152	76	77	1
153	76	158	1
154	77	78	1
155	78	79	2
156	78	80	1
157	79	81	1
158	79	159	1
159	80	82	2
160	80	160	1
161	81	83	2
162	81	161	1
163	82	83	1
164	82	162	1
165	84	85	1
166	84	163	1
167	84	164	1
168	85	86	1
169	85	165	1
170	85	166	1
171	86	87	1
172	86	167	1
173	86	168	1
174	87	88	1
175	87	169	1
176	87	170	1
177	88	171	1
178	88	172	1
179	88	173	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
