@<TRIPOS>MOLECULE
118984400
178 179 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -1.2652   -12.2755    -0.8059	O.3	1	noname	-0.2025
2	O2    -0.7225   -12.9320    -4.1091	O.3	1	noname	-0.3919
3	O3    -1.2541    -8.1169     0.4222	O.3	1	noname	-0.3926
4	O4    -0.8816   -11.1221    -8.8119	O.3	1	noname	-0.3930
5	O5    -1.4568   -14.5163    -0.6001	O.2	1	noname	-0.2519
6	O6     0.4639   -12.2107   -19.7161	O.3	1	noname	-0.3413
7	O7     1.6475   -10.3953   -18.8001	O.3	1	noname	-0.3396
8	O8    -1.5401    -9.5384   -13.5958	O.3	1	noname	-0.3930
9	O9    -0.8603   -10.7574   -17.8673	O.3	1	noname	-0.3849
10	O10    -2.2913   -12.8439   -17.7901	O.3	1	noname	-0.3873
11	O11     4.0365   -11.0093   -17.8254	O.3	1	noname	-0.3898
12	O12     6.4585    -9.3466   -15.1695	O.3	1	noname	-0.3928
13	O13     3.2767   -10.2279    -8.0949	O.3	1	noname	-0.3929
14	O14     5.3170    -9.4679   -12.7017	O.3	1	noname	-0.3928
15	O15     4.2644    -9.9905   -10.4533	O.3	1	noname	-0.3928
16	O16    -0.8096    -6.7486   -15.9504	O.3	1	noname	-0.3886
17	O17     0.6642   -14.7920   -20.8988	O.3	1	noname	-0.3934
18	N1     3.3060    -8.4713    -3.0510	N.2	1	noname	-0.2644
19	N2     4.9371    -8.1351    -4.5402	N.3	1	noname	-0.1342
20	N3     5.4338    -7.9989    -2.3501	N.3	1	noname	-0.1342
21	C1    -2.9503   -12.4621    -4.9623	C.3	1	noname	-0.0172
22	C2    -2.0336   -12.5769    -3.6803	C.3	1	noname	0.0688
23	C3    -2.5020   -13.5764    -2.5384	C.3	1	noname	0.0713
24	C4    -0.5042   -12.0200     0.3947	C.3	1	noname	0.0783
25	C5    -0.8547   -10.5504     0.9182	C.3	1	noname	0.0095
26	C6    -2.3633   -11.5304    -6.0805	C.3	1	noname	-0.0458
27	C7     0.9781   -12.6079     0.3035	C.3	1	noname	0.0015
28	C8    -2.7193   -15.0490    -3.0317	C.3	1	noname	-0.0385
29	C9    -0.6719    -9.3364    -0.0669	C.3	1	noname	0.0592
30	C10    -2.8533   -11.8545    -7.5501	C.3	1	noname	-0.0266
31	C11    -1.7381   -13.4860    -1.2532	C.2	1	noname	0.1440
32	C12    -4.3822   -11.9764    -4.6025	C.3	1	noname	-0.0600
33	C13    -2.2511   -10.7971    -8.5631	C.3	1	noname	0.0541
34	C14    -1.4562   -15.8391    -3.4583	C.3	1	noname	-0.0527
35	C15    -2.3221   -10.5128     1.4453	C.3	1	noname	-0.0575
36	C16     0.8269    -8.9848    -0.2690	C.3	1	noname	-0.0249
37	C17    -3.0626   -10.8760    -9.8770	C.3	1	noname	-0.0269
38	C18     1.8294   -12.1811    -0.8253	C.2	1	noname	-0.0790
39	C19     1.7116   -12.4790     1.6724	C.3	1	noname	-0.0565
40	C20    -2.6357    -9.8201   -10.9173	C.3	1	noname	-0.0484
41	C21    -1.8267   -17.2657    -3.9082	C.3	1	noname	-0.0561
42	C22     1.2676    -8.8601    -1.7387	C.3	1	noname	-0.0309
43	C23     1.9493   -12.6892    -2.0930	C.2	1	noname	-0.0780
44	C24    -3.4247   -10.0017   -12.2378	C.3	1	noname	-0.0269
45	C25    -2.8960    -9.1200   -13.3920	C.3	1	noname	0.0541
46	C26     2.7033   -11.9295    -3.1140	C.3	1	noname	-0.0323
47	C27     2.7727   -12.4329    -4.5749	C.3	1	noname	-0.0495
48	C28    -0.0409   -11.8222   -17.5128	C.3	1	noname	0.1334
49	C29     1.1035   -11.7222   -18.5303	C.3	1	noname	0.1872
50	C30    -3.7812    -9.3309   -14.6661	C.3	1	noname	-0.0269
51	C31    -0.8745   -13.0569   -17.8740	C.3	1	noname	0.1134
52	C32     2.7899    -8.5717    -1.7676	C.3	1	noname	0.0419
53	C33    -0.4143   -13.2935   -19.3345	C.3	1	noname	0.1125
54	C34    -0.5591   -18.0441    -4.2998	C.3	1	noname	-0.0654
55	C35     2.1595    -9.5332   -17.7322	C.3	1	noname	0.1053
56	C36     3.5735   -11.4778    -5.4825	C.3	1	noname	-0.0505
57	C37     3.2005   -10.3509   -16.8690	C.3	1	noname	0.0864
58	C38    -3.4871    -8.3381   -15.8209	C.3	1	noname	-0.0481
59	C39     3.9026   -12.2161    -6.7930	C.3	1	noname	-0.0269
60	C40     1.4008   -13.9993    -2.4187	C.3	1	noname	-0.0439
61	C41     4.1478    -9.5757   -15.8997	C.3	1	noname	0.0022
62	C42     4.2678   -11.2489    -7.9316	C.3	1	noname	0.0566
63	C43     5.4548   -10.3249   -15.4438	C.3	1	noname	0.0591
64	C44     5.2767   -11.3242   -14.2561	C.3	1	noname	-0.0006
65	C45     4.5895   -12.0411    -9.2320	C.3	1	noname	-0.0007
66	C46     5.7383   -10.8243   -12.8593	C.3	1	noname	0.0590
67	C47     5.1384   -11.1100   -10.3416	C.3	1	noname	0.0590
68	C48    -2.1527    -8.7116   -16.5343	C.3	1	noname	-0.0230
69	C49     5.2155   -11.7760   -11.7355	C.3	1	noname	-0.0006
70	C50    -1.1988    -7.5779   -17.0547	C.3	1	noname	0.0749
71	C51     1.0317    -8.7763   -17.1038	C.2	1	noname	-0.0498
72	C52     0.0135    -8.1199   -17.7470	C.2	1	noname	-0.0482
73	C53     0.3086   -14.6392   -19.5320	C.3	1	noname	0.0722
74	C54    -0.0186    -8.0041   -19.2012	C.3	1	noname	-0.0413
75	C55     4.5392    -8.2074    -3.2993	C.2	1	noname	-0.1445
76	H1    -3.0437   -13.4609    -5.3949	H	1	noname	0.0326
77	H2    -1.9502   -11.5778    -3.2382	H	1	noname	0.0611
78	H3    -3.4874   -13.2463    -2.2214	H	1	noname	0.0436
79	H4    -0.9520   -12.6664     1.1590	H	1	noname	0.0619
80	H5    -0.2506   -10.3422     1.8057	H	1	noname	0.0353
81	H6    -2.5303   -10.4877    -5.8236	H	1	noname	0.0271
82	H7    -1.2981   -11.6820    -6.1662	H	1	noname	0.0271
83	H8     0.8778   -13.6931     0.2123	H	1	noname	0.0370
84	H9    -3.4206   -15.0558    -3.8661	H	1	noname	0.0276
85	H10    -3.2030   -15.6156    -2.2325	H	1	noname	0.0276
86	H11    -1.1824    -9.5570    -1.0123	H	1	noname	0.0603
87	H12    -3.9539   -11.6469    -7.5389	H	1	noname	0.0293
88	H13    -2.6263   -12.9789    -7.8871	H	1	noname	0.0293
89	H14    -5.0048   -11.9156    -5.4936	H	1	noname	0.0234
90	H15    -4.8748   -12.6649    -3.9183	H	1	noname	0.0234
91	H16    -4.3367   -10.9859    -4.1406	H	1	noname	0.0234
92	H17    -2.3000    -9.7847    -8.1666	H	1	noname	0.0600
93	H18    -0.9456   -15.3375    -4.2842	H	1	noname	0.0267
94	H19    -0.7665   -15.9266    -2.6170	H	1	noname	0.0267
95	H20    -2.5877    -9.5270     1.8282	H	1	noname	0.0235
96	H21    -3.0170   -10.7715     0.6459	H	1	noname	0.0235
97	H22    -2.4502   -11.2078     2.2735	H	1	noname	0.0235
98	H23     1.0861    -8.0505     0.2385	H	1	noname	0.0293
99	H24     1.4376    -9.7403     0.2109	H	1	noname	0.0293
100	H25    -4.1253   -10.7260    -9.6580	H	1	noname	0.0293
101	H26    -2.9487   -11.8829   -10.2999	H	1	noname	0.0293
102	H27     2.4606   -11.4459    -0.6304	H	1	noname	0.0579
103	H28     2.7197   -12.8947     1.6156	H	1	noname	0.0237
104	H29     1.1647   -13.0323     2.4407	H	1	noname	0.0237
105	H30     1.7858   -11.4386     1.9813	H	1	noname	0.0237
106	H31    -0.4056   -12.2154    -4.6916	H	1	noname	0.2104
107	H32    -2.8164    -8.8169   -10.5140	H	1	noname	0.0268
108	H33    -1.5641    -9.9281   -11.1077	H	1	noname	0.0268
109	H34    -2.5010   -17.2137    -4.7669	H	1	noname	0.0264
110	H35    -2.3357   -17.7919    -3.0945	H	1	noname	0.0264
111	H36     0.7435    -8.0608    -2.2812	H	1	noname	0.0286
112	H37     1.0048    -9.7951    -2.2187	H	1	noname	0.0286
113	H38    -4.4788    -9.7819   -12.0560	H	1	noname	0.0293
114	H39    -3.3347   -11.0440   -12.5577	H	1	noname	0.0293
115	H40    -1.0674    -7.4251    -0.2505	H	1	noname	0.2104
116	H41    -2.9196    -8.0589   -13.1093	H	1	noname	0.0600
117	H42     2.2652   -10.9532    -3.2456	H	1	noname	0.0312
118	H43     3.7240   -11.7874    -2.7304	H	1	noname	0.0312
119	H44     1.7636   -12.5207    -5.0099	H	1	noname	0.0270
120	H45     3.2515   -13.4184    -4.5777	H	1	noname	0.0270
121	H46     0.2771   -11.7743   -16.4596	H	1	noname	0.0682
122	H47     1.9092   -12.4026   -18.2553	H	1	noname	0.0951
123	H48    -4.8326    -9.2573   -14.3904	H	1	noname	0.0293
124	H49    -3.6155   -10.3632   -15.0194	H	1	noname	0.0293
125	H50    -0.6301   -13.8718   -17.1886	H	1	noname	0.0658
126	H51    -0.8688   -12.0274    -9.1936	H	1	noname	0.2104
127	H52     2.9679    -7.6176    -1.2527	H	1	noname	0.0515
128	H53     3.3429    -9.3520    -1.2323	H	1	noname	0.0515
129	H54    -1.2803   -13.2689   -20.0023	H	1	noname	0.0657
130	H55     2.7529    -8.7621   -18.2365	H	1	noname	0.0677
131	H56    -0.8310   -19.0478    -4.6218	H	1	noname	0.0230
132	H57    -0.0485   -17.5287    -5.1170	H	1	noname	0.0230
133	H58     0.1141   -18.1109    -3.4413	H	1	noname	0.0230
134	H59     2.9730   -10.5835    -5.6750	H	1	noname	0.0267
135	H60     4.5020   -11.1559    -4.9991	H	1	noname	0.0267
136	H61     2.6829   -11.1231   -16.2955	H	1	noname	0.0632
137	H62    -4.3198    -8.4218   -16.5486	H	1	noname	0.0268
138	H63    -3.5109    -7.2942   -15.4486	H	1	noname	0.0268
139	H64     3.0646   -12.8559    -7.0942	H	1	noname	0.0293
140	H65     4.7616   -12.8653    -6.6047	H	1	noname	0.0293
141	H66     1.4402   -14.2665    -3.4659	H	1	noname	0.0276
142	H67     0.3752   -14.0225    -2.1954	H	1	noname	0.0276
143	H68     1.8862   -14.7815    -1.8466	H	1	noname	0.0276
144	H69     3.5814    -9.2710   -15.0154	H	1	noname	0.0320
145	H70     4.4601    -8.6727   -16.4222	H	1	noname	0.0320
146	H71     5.8665   -10.9008   -16.2728	H	1	noname	0.0602
147	H72     5.1709   -10.7222    -7.6292	H	1	noname	0.0601
148	H73     4.2233   -11.6129   -14.2070	H	1	noname	0.0319
149	H74     5.8475   -12.2348   -14.4618	H	1	noname	0.0319
150	H75     3.7064   -12.5852    -9.5830	H	1	noname	0.0319
151	H76     5.3534   -12.7831    -8.9846	H	1	noname	0.0319
152	H77     6.8341   -10.8199   -12.8202	H	1	noname	0.0602
153	H78     6.1333   -10.7608   -10.0501	H	1	noname	0.0602
154	H79    -2.5424    -9.3317   -17.3915	H	1	noname	0.0296
155	H80    -1.5285    -9.3616   -15.8954	H	1	noname	0.0296
156	H81     4.2087   -12.1268   -11.9829	H	1	noname	0.0319
157	H82     5.8662   -12.6557   -11.6919	H	1	noname	0.0319
158	H83    -1.8410    -6.9415   -17.6970	H	1	noname	0.0648
159	H84     1.0263    -8.7696   -16.1081	H	1	noname	0.0604
160	H85    -0.3493   -15.4586   -19.2419	H	1	noname	0.0591
161	H86     1.2142   -14.6768   -18.9242	H	1	noname	0.0591
162	H87    -1.0828    -8.8052   -14.0531	H	1	noname	0.2104
163	H88    -1.1645   -10.8730   -18.7917	H	1	noname	0.2108
164	H89    -2.7606   -13.6693   -18.0328	H	1	noname	0.2106
165	H90     4.4791   -10.3400   -18.3880	H	1	noname	0.2105
166	H91    -0.8773    -8.5511   -19.5904	H	1	noname	0.0277
167	H92    -0.1002    -6.9536   -19.4803	H	1	noname	0.0277
168	H93     0.8977    -8.4210   -19.6192	H	1	noname	0.0277
169	H94     7.2818    -9.7946   -14.8835	H	1	noname	0.2104
170	H95     2.4134   -10.6413    -8.3054	H	1	noname	0.2104
171	H96     4.3405    -9.4192   -12.7687	H	1	noname	0.2104
172	H97     3.3647   -10.3005   -10.6874	H	1	noname	0.2104
173	H98    -0.2138    -6.0387   -16.2690	H	1	noname	0.2108
174	H99     1.1239   -15.6485   -21.0229	H	1	noname	0.2101
175	H100     4.1863    -8.3038    -5.1308	H	1	noname	0.1267
176	H101     5.2930    -7.2497    -4.7145	H	1	noname	0.1267
177	H102     6.2971    -7.8177    -2.7535	H	1	noname	0.1267
178	H103     5.1626    -7.2390    -1.8116	H	1	noname	0.1267
@<TRIPOS>BOND
1	1	24	1
2	1	31	1
3	2	22	1
4	2	106	1
5	3	29	1
6	3	115	1
7	4	33	1
8	4	126	1
9	5	31	2
10	6	49	1
11	6	53	1
12	7	49	1
13	7	55	1
14	8	45	1
15	8	162	1
16	9	48	1
17	9	163	1
18	10	51	1
19	10	164	1
20	11	57	1
21	11	165	1
22	12	63	1
23	12	169	1
24	13	62	1
25	13	170	1
26	14	66	1
27	14	171	1
28	15	67	1
29	15	172	1
30	16	70	1
31	16	173	1
32	17	73	1
33	17	174	1
34	18	52	1
35	18	75	2
36	19	75	1
37	19	175	1
38	19	176	1
39	20	75	1
40	20	177	1
41	20	178	1
42	21	22	1
43	21	26	1
44	21	32	1
45	21	76	1
46	22	23	1
47	22	77	1
48	23	28	1
49	23	31	1
50	23	78	1
51	24	25	1
52	24	27	1
53	24	79	1
54	25	29	1
55	25	35	1
56	25	80	1
57	26	30	1
58	26	81	1
59	26	82	1
60	27	38	1
61	27	39	1
62	27	83	1
63	28	34	1
64	28	84	1
65	28	85	1
66	29	36	1
67	29	86	1
68	30	33	1
69	30	87	1
70	30	88	1
71	32	89	1
72	32	90	1
73	32	91	1
74	33	37	1
75	33	92	1
76	34	41	1
77	34	93	1
78	34	94	1
79	35	95	1
80	35	96	1
81	35	97	1
82	36	42	1
83	36	98	1
84	36	99	1
85	37	40	1
86	37	100	1
87	37	101	1
88	38	43	2
89	38	102	1
90	39	103	1
91	39	104	1
92	39	105	1
93	40	44	1
94	40	107	1
95	40	108	1
96	41	54	1
97	41	109	1
98	41	110	1
99	42	52	1
100	42	111	1
101	42	112	1
102	43	46	1
103	43	60	1
104	44	45	1
105	44	113	1
106	44	114	1
107	45	50	1
108	45	116	1
109	46	47	1
110	46	117	1
111	46	118	1
112	47	56	1
113	47	119	1
114	47	120	1
115	48	49	1
116	48	51	1
117	48	121	1
118	49	122	1
119	50	58	1
120	50	123	1
121	50	124	1
122	51	53	1
123	51	125	1
124	52	127	1
125	52	128	1
126	53	73	1
127	53	129	1
128	54	131	1
129	54	132	1
130	54	133	1
131	55	57	1
132	55	71	1
133	55	130	1
134	56	59	1
135	56	134	1
136	56	135	1
137	57	61	1
138	57	136	1
139	58	68	1
140	58	137	1
141	58	138	1
142	59	62	1
143	59	139	1
144	59	140	1
145	60	141	1
146	60	142	1
147	60	143	1
148	61	63	1
149	61	144	1
150	61	145	1
151	62	65	1
152	62	147	1
153	63	64	1
154	63	146	1
155	64	66	1
156	64	148	1
157	64	149	1
158	65	67	1
159	65	150	1
160	65	151	1
161	66	69	1
162	66	152	1
163	67	69	1
164	67	153	1
165	68	70	1
166	68	154	1
167	68	155	1
168	69	156	1
169	69	157	1
170	70	72	1
171	70	158	1
172	71	72	2
173	71	159	1
174	72	74	1
175	73	160	1
176	73	161	1
177	74	166	1
178	74	167	1
179	74	168	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
