@<TRIPOS>MOLECULE
102003556
207 213 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Cl1    -6.1951    25.4745     6.6851	Cl	1	noname	-0.1229
2	S1     3.5509     9.7318    -0.7001	S.3	1	noname	-0.1588
3	S2     0.9726     6.7193     2.8024	S.3	1	noname	-0.1442
4	O1    -2.7863     9.5701   -12.3727	O.3	1	noname	-0.3384
5	O2    -1.4988     8.0437    -9.8791	O.3	1	noname	-0.3413
6	O3    -4.4476     8.6378   -13.7181	O.3	1	noname	-0.3413
7	O4    -0.3380     8.5845   -11.8428	O.3	1	noname	-0.3382
8	O5    -4.2764    11.0165   -10.4574	O.3	1	noname	-0.3873
9	O6    -2.8443    10.3805    -7.5222	O.3	1	noname	-0.3874
10	O7    -5.4520     6.0308   -12.6789	O.3	1	noname	-0.1959
11	O8    -3.6895     6.5826   -10.8838	O.3	1	noname	-0.3849
12	O9    -2.6466     5.7301   -14.9463	O.3	1	noname	-0.3874
13	O10    -0.4026     8.4768    -7.2714	O.3	1	noname	-0.3934
14	O11    -4.8303     9.4672   -16.4269	O.3	1	noname	-0.3934
15	O12     3.7098     7.4518   -11.7618	O.2	1	noname	-0.2895
16	O13    -7.5109     4.8974   -12.3573	O.2	1	noname	-0.2544
17	O14     1.4663     5.6305    -8.2560	O.3	1	noname	-0.3906
18	O15     4.2870    10.5264   -10.4023	O.2	1	noname	-0.2841
19	O16     3.3274     3.3192    -6.4861	O.2	1	noname	-0.2942
20	O17     7.6728     4.6753    -6.6295	O.3	1	noname	-0.3911
21	O18     3.7069     6.6831    -5.5235	O.2	1	noname	-0.2899
22	O19    10.1111    12.5310    -8.5224	O.2	1	noname	-0.2979
23	O20     7.3417    17.7059    -8.8023	O.2	1	noname	-0.2921
24	O21    -0.8357     9.2469     6.0493	O.2	1	noname	-0.2843
25	N1     3.1083     9.9362   -12.2006	N.3	1	noname	-0.0579
26	N2    -0.5075    10.8444   -14.0066	N.3	1	noname	-0.0412
27	N3     1.7284     6.8709   -10.8625	N.3	1	noname	-0.0699
28	N4    -6.2222    18.8427     4.8602	N.2	1	noname	-0.2714
29	N5    -7.9498    19.1330     6.3165	N.3	1	noname	-0.1436
30	N6     0.1351    12.8369   -13.3491	N.2	1	noname	-0.2393
31	N7    -5.7795     3.7497   -13.1213	N.3	1	noname	-0.0480
32	N8     4.8772     4.8589    -7.0717	N.3	1	noname	-0.0687
33	N9     6.2148    11.6658   -11.7361	N.2	1	noname	-0.2145
34	N10    -3.7727    14.7138     4.4781	N.3	1	noname	-0.3165
35	N11     7.3789    12.4085   -13.6140	N.2	1	noname	-0.2168
36	N12     7.6382    13.9948   -10.6184	N.3	1	noname	-0.3048
37	N13     6.6782    12.1452   -15.7383	N.3	1	noname	-0.1155
38	N14     4.7123     6.0525    -3.5719	N.3	1	noname	-0.0736
39	N15    -1.4914    10.5512     4.2749	N.3	1	noname	-0.0676
40	N16    11.1685    13.2217   -10.3789	N.3	1	noname	-0.0904
41	N17     5.8495    17.1959   -11.2344	N.3	1	noname	-0.3193
42	N18     8.9275    16.4618    -9.7477	N.3	1	noname	-0.0850
43	N19     2.9078     7.6319     0.4997	N.2	1	noname	-0.1931
44	N20     0.6800     9.1992     2.9685	N.2	1	noname	-0.1761
45	C1    -2.1488    10.0437   -11.1466	C.3	1	noname	0.1401
46	C2    -3.0087    10.5834    -9.9638	C.3	1	noname	0.1138
47	C3    -3.1593     9.6564    -8.7118	C.3	1	noname	0.1112
48	C4    -0.9962     9.1361   -10.6684	C.3	1	noname	0.1876
49	C5    -3.7900     8.5258   -12.4262	C.3	1	noname	0.1871
50	C6    -2.3617     8.3053    -8.7291	C.3	1	noname	0.1124
51	C7    -3.3217     7.0583   -12.1596	C.3	1	noname	0.1343
52	C8    -4.0460     6.0208   -13.0194	C.3	1	noname	0.1279
53	C9    -3.8851     6.3037   -14.5188	C.3	1	noname	0.1122
54	C10    -3.9557     7.8385   -14.8322	C.3	1	noname	0.1124
55	C11    -8.3617    21.8422     5.4653	C.3	1	noname	-0.0348
56	C12    -1.6414     7.8134    -7.4544	C.3	1	noname	0.0722
57	C13    -7.7721    22.1974     6.8817	C.3	1	noname	-0.0486
58	C14    -8.7219    23.0816     4.5774	C.3	1	noname	-0.0486
59	C15     0.7751     9.2917   -12.4788	C.3	1	noname	0.1243
60	C16    -8.0867    23.6201     7.3947	C.3	1	noname	-0.0365
61	C17    -7.8274    24.3087     4.8564	C.3	1	noname	-0.0365
62	C18    -4.8915     8.1015   -16.0368	C.3	1	noname	0.0722
63	C19    -7.7701    24.7405     6.3562	C.3	1	noname	0.0336
64	C20    -7.4047    20.8655     4.6966	C.3	1	noname	0.0022
65	C21     2.0594     9.2107   -11.5596	C.3	1	noname	0.1200
66	C22     0.3822    10.6313   -13.0205	C.2	1	noname	-0.0532
67	C23    -7.1902    19.5582     5.3019	C.2	1	noname	-0.0799
68	C24     2.5540     7.8094   -11.4056	C.2	1	noname	0.0490
69	C25    -6.2885     4.9159   -12.6949	C.2	1	noname	0.0449
70	C26     0.7906    11.9076   -12.6323	C.2	1	noname	0.0210
71	C27     2.0207     5.4737   -10.6523	C.3	1	noname	0.0380
72	C28     2.5235     5.3235    -9.1687	C.3	1	noname	0.0804
73	C29     4.1747    10.5333   -11.6614	C.2	1	noname	0.0452
74	C30    -0.6673    12.1649   -14.1878	C.2	1	noname	-0.0499
75	C31     3.2301     3.9745    -8.7748	C.3	1	noname	0.0573
76	C32     0.6972     4.7794   -11.0921	C.3	1	noname	-0.0468
77	C33    -5.9558    17.5896     5.3802	C.3	1	noname	0.0417
78	C34     5.1878    11.1244   -12.4720	C.2	1	noname	0.0503
79	C35     2.3224     2.7095    -8.9227	C.3	1	noname	-0.0516
80	C36    -4.9794    16.8011     4.5174	C.3	1	noname	-0.0208
81	C37     3.8204     4.0390    -7.3905	C.2	1	noname	0.0438
82	C38     5.2845    11.2329   -13.8890	C.2	1	noname	0.0342
83	C39    -4.6582    15.5263     5.3073	C.3	1	noname	-0.0031
84	C40     5.4159     5.0452    -5.7339	C.3	1	noname	0.1134
85	C41     7.3069    12.2912   -12.2726	C.2	1	noname	0.0627
86	C42     6.4292    11.9180   -14.4196	C.2	1	noname	0.0453
87	C43     4.3437    10.7697   -14.9443	C.3	1	noname	0.0278
88	C44     8.3148    12.9781   -11.4480	C.3	1	noname	0.0759
89	C45     6.8921     5.5634    -5.8369	C.3	1	noname	0.0755
90	C46     4.5580     5.9732    -4.9317	C.2	1	noname	0.0474
91	C47    -3.4046    13.4950     5.1833	C.3	1	noname	-0.0036
92	C48     9.0720    11.9740   -10.5557	C.3	1	noname	0.0436
93	C49     7.6766     5.6958    -4.5100	C.3	1	noname	-0.0369
94	C50    -2.6052    12.6608     4.2097	C.3	1	noname	-0.0275
95	C51     6.9860    15.0878   -11.3791	C.3	1	noname	0.0196
96	C52    -2.2506    11.4505     5.0466	C.3	1	noname	0.0043
97	C53    10.1490    12.5914    -9.7702	C.2	1	noname	0.0334
98	C54     3.9761     6.9425    -2.7387	C.3	1	noname	0.0091
99	C55     6.5286    16.1891   -10.4169	C.3	1	noname	0.0913
100	C56     4.5414     7.0774    -1.3176	C.3	1	noname	0.0124
101	C57     7.6242    16.8141    -9.6330	C.2	1	noname	0.0416
102	C58     3.7045     7.9901    -0.5286	C.2	1	noname	0.0825
103	C59    -0.8235     9.5069     4.8197	C.2	1	noname	0.0470
104	C60    -0.0909     8.6801     3.9644	C.2	1	noname	0.0824
105	C61     2.2160     8.6236     1.1283	C.2	1	noname	0.0676
106	C62     2.4255     9.9195     0.6304	C.2	1	noname	0.0838
107	C63     1.3638     8.3228     2.1998	C.2	1	noname	0.1052
108	C64    -0.1003     7.2830     4.0645	C.2	1	noname	0.0912
109	H1    -1.6603    10.9491   -11.5048	H	1	noname	0.0686
110	H2    -2.5306    11.5042    -9.6076	H	1	noname	0.0658
111	H3    -4.2278     9.4263    -8.6190	H	1	noname	0.0657
112	H4    -0.3072     9.6944   -10.0341	H	1	noname	0.0952
113	H5    -4.5640     8.7793   -11.7020	H	1	noname	0.0951
114	H6    -3.1685     7.5727    -8.7236	H	1	noname	0.0657
115	H7    -2.2399     6.9603   -12.3060	H	1	noname	0.0683
116	H8    -3.5933     5.0481   -12.7793	H	1	noname	0.0668
117	H9    -4.6832     5.7541   -15.0302	H	1	noname	0.0657
118	H10    -2.9533     8.1883   -15.0957	H	1	noname	0.0657
119	H11    -9.3094    21.3140     5.6224	H	1	noname	0.0307
120	H12    -2.2761     7.9524    -6.5759	H	1	noname	0.0591
121	H13    -1.4460     6.7377    -7.5457	H	1	noname	0.0591
122	H14    -9.7697    23.3553     4.7299	H	1	noname	0.0270
123	H15    -8.6268    22.8329     3.5146	H	1	noname	0.0270
124	H16    -8.1530    21.4838     7.6212	H	1	noname	0.0270
125	H17    -6.6823    22.0997     6.8763	H	1	noname	0.0270
126	H18     0.9977     8.7133   -13.3781	H	1	noname	0.0692
127	H19    -8.1958    25.1459     4.2557	H	1	noname	0.0281
128	H20    -6.8268    24.0603     4.4913	H	1	noname	0.0281
129	H21    -9.1435    23.6624     7.6705	H	1	noname	0.0281
130	H22    -7.5201    23.7824     8.3180	H	1	noname	0.0281
131	H23    -5.9222     7.8533   -15.7682	H	1	noname	0.0591
132	H24    -4.6014     7.4790   -16.8864	H	1	noname	0.0591
133	H25    -8.5077    25.5325     6.5108	H	1	noname	0.0471
134	H26    -4.0697    11.6969   -11.1344	H	1	noname	0.2106
135	H27    -7.8142    20.6624     3.7051	H	1	noname	0.0345
136	H28    -6.4447    21.3915     4.5517	H	1	noname	0.0345
137	H29    -3.4909    11.1163    -7.4943	H	1	noname	0.2106
138	H30     1.8444     9.6211   -10.5764	H	1	noname	0.0598
139	H31    -3.0562     7.0161   -10.3349	H	1	noname	0.2108
140	H32    -2.6199     5.8932   -15.9082	H	1	noname	0.2106
141	H33    -0.0333     8.0599    -6.4657	H	1	noname	0.2101
142	H34     3.0029     9.9338   -13.1346	H	1	noname	0.1323
143	H35    -5.4477     9.5333   -17.1844	H	1	noname	0.2101
144	H36    -0.9821    10.1602   -14.5040	H	1	noname	0.1535
145	H37     1.4688    12.1287   -11.9008	H	1	noname	0.0857
146	H38     2.8247     5.1510   -11.3300	H	1	noname	0.0493
147	H39     0.8433     7.1773   -10.6144	H	1	noname	0.1314
148	H40     3.2827     6.1066    -9.0234	H	1	noname	0.0624
149	H41    -1.3090    12.6004   -14.8584	H	1	noname	0.1013
150	H42    -7.5706    18.4740     6.9252	H	1	noname	0.1254
151	H43    -8.8574    19.4548     6.4549	H	1	noname	0.1254
152	H44     4.0649     3.8296    -9.4696	H	1	noname	0.0422
153	H45    -6.3245     2.9616   -13.1667	H	1	noname	0.1295
154	H46    -4.8523     3.7079   -13.3885	H	1	noname	0.1295
155	H47     0.7498     3.6981   -11.0402	H	1	noname	0.0247
156	H48    -0.1419     5.1170   -10.4736	H	1	noname	0.0247
157	H49     0.4905     5.0105   -12.1444	H	1	noname	0.0247
158	H50    -6.8855    16.9955     5.4485	H	1	noname	0.0515
159	H51    -5.5477    17.7439     6.3870	H	1	noname	0.0515
160	H52     2.8447     1.8144    -8.5795	H	1	noname	0.0239
161	H53     1.3950     2.8269    -8.3487	H	1	noname	0.0239
162	H54     2.0963     2.5047    -9.9651	H	1	noname	0.0239
163	H55    -5.4439    16.5597     3.5560	H	1	noname	0.0298
164	H56    -4.0819    17.3945     4.3387	H	1	noname	0.0298
165	H57     1.2326     6.5653    -8.4428	H	1	noname	0.2105
166	H58    -5.5935    14.9902     5.5252	H	1	noname	0.0428
167	H59    -4.1753    15.8184     6.2493	H	1	noname	0.0428
168	H60     5.2627     5.3869    -7.7921	H	1	noname	0.1319
169	H61     5.4313     4.0678    -5.2352	H	1	noname	0.0593
170	H62     3.9274    11.5926   -15.4776	H	1	noname	0.0281
171	H63     3.5704    10.0567   -14.6867	H	1	noname	0.0281
172	H64     4.9768    10.3154   -15.7065	H	1	noname	0.0281
173	H65     9.0540    13.4565   -12.1066	H	1	noname	0.0554
174	H66    -2.9295    15.2469     4.2563	H	1	noname	0.1222
175	H67     6.9005     6.5392    -6.3327	H	1	noname	0.0619
176	H68    -4.3068    12.9543     5.4697	H	1	noname	0.0428
177	H69    -2.8191    13.6983     6.0799	H	1	noname	0.0428
178	H70     8.3684    11.4822    -9.8841	H	1	noname	0.0382
179	H71     9.5261    11.2712   -11.2543	H	1	noname	0.0382
180	H72     6.9485    13.5397   -10.0169	H	1	noname	0.1230
181	H73     7.1421     6.3666    -3.8373	H	1	noname	0.0257
182	H74     7.7718     4.7147    -4.0448	H	1	noname	0.0257
183	H75     8.6685     6.0994    -4.7131	H	1	noname	0.0257
184	H76     7.5140    12.6286   -15.8309	H	1	noname	0.1258
185	H77     5.9568    12.6711   -16.1176	H	1	noname	0.1258
186	H78    -3.2453    12.3553     3.3820	H	1	noname	0.0292
187	H79    -1.7004    13.1522     3.8520	H	1	noname	0.0292
188	H80     5.3520     5.4579    -3.1482	H	1	noname	0.1310
189	H81     6.1233    14.6926   -11.9154	H	1	noname	0.0449
190	H82     7.7069    15.5008   -12.0846	H	1	noname	0.0449
191	H83     7.2900     4.6186    -7.5298	H	1	noname	0.2105
192	H84    -3.1645    10.9600     5.3817	H	1	noname	0.0433
193	H85    -1.6663    11.7042     5.9311	H	1	noname	0.0433
194	H86     2.9373     6.6164    -2.6871	H	1	noname	0.0437
195	H87     3.8887     7.9150    -3.2233	H	1	noname	0.0437
196	H88     5.7941    15.7537    -9.7350	H	1	noname	0.0573
197	H89     4.5610     6.0979    -0.8399	H	1	noname	0.0354
198	H90     5.5490     7.4753    -1.4381	H	1	noname	0.0354
199	H91    -1.4758    10.6715     3.3096	H	1	noname	0.1313
200	H92    11.1988    13.2690   -11.3479	H	1	noname	0.1271
201	H93    11.8705    13.6367    -9.8545	H	1	noname	0.1271
202	H94     5.5231    17.9572   -10.6357	H	1	noname	0.1191
203	H95     5.0509    16.7683   -11.7076	H	1	noname	0.1191
204	H96     9.1843    15.7700   -10.3799	H	1	noname	0.1271
205	H97     9.6061    16.8843    -9.2031	H	1	noname	0.1271
206	H98     2.0166    10.7968     0.9648	H	1	noname	0.0764
207	H99    -0.6336     6.7071     4.7187	H	1	noname	0.0764
@<TRIPOS>BOND
1	1	63	1
2	2	102	1
3	2	106	1
4	3	107	1
5	3	108	1
6	45	4	1
7	49	4	1
8	5	48	1
9	5	50	1
10	6	49	1
11	6	54	1
12	48	7	1
13	59	7	1
14	46	8	1
15	8	134	1
16	47	9	1
17	9	137	1
18	52	10	1
19	10	69	1
20	51	11	1
21	11	139	1
22	53	12	1
23	12	140	1
24	13	56	1
25	13	141	1
26	14	62	1
27	14	143	1
28	15	68	2
29	16	69	2
30	72	17	1
31	17	165	1
32	18	73	2
33	19	81	2
34	89	20	1
35	20	191	1
36	21	90	2
37	22	97	2
38	23	101	2
39	24	103	2
40	65	25	1
41	25	73	1
42	25	142	1
43	26	66	1
44	26	74	1
45	26	144	1
46	27	68	1
47	71	27	1
48	27	147	1
49	28	67	2
50	28	77	1
51	29	67	1
52	29	150	1
53	29	151	1
54	30	70	1
55	30	74	2
56	31	69	1
57	31	153	1
58	31	154	1
59	32	81	1
60	84	32	1
61	32	168	1
62	33	78	1
63	33	85	2
64	34	83	1
65	34	91	1
66	34	174	1
67	35	85	1
68	35	86	2
69	88	36	1
70	36	95	1
71	36	180	1
72	37	86	1
73	37	184	1
74	37	185	1
75	38	90	1
76	38	98	1
77	38	188	1
78	39	96	1
79	39	103	1
80	39	199	1
81	40	97	1
82	40	200	1
83	40	201	1
84	99	41	1
85	41	202	1
86	41	203	1
87	42	101	1
88	42	204	1
89	42	205	1
90	43	102	2
91	43	105	1
92	44	104	1
93	44	107	2
94	45	46	1
95	45	48	1
96	45	109	1
97	46	47	1
98	46	110	1
99	47	50	1
100	47	111	1
101	48	112	1
102	49	51	1
103	49	113	1
104	50	56	1
105	50	114	1
106	51	52	1
107	51	115	1
108	52	53	1
109	52	116	1
110	53	54	1
111	53	117	1
112	54	62	1
113	54	118	1
114	55	57	1
115	55	58	1
116	55	64	1
117	55	119	1
118	56	120	1
119	56	121	1
120	57	60	1
121	57	124	1
122	57	125	1
123	58	61	1
124	58	122	1
125	58	123	1
126	59	65	1
127	59	66	1
128	59	126	1
129	60	63	1
130	60	129	1
131	60	130	1
132	61	63	1
133	61	127	1
134	61	128	1
135	62	131	1
136	62	132	1
137	63	133	1
138	64	67	1
139	64	135	1
140	64	136	1
141	65	68	1
142	65	138	1
143	66	70	2
144	70	145	1
145	71	72	1
146	71	76	1
147	71	146	1
148	72	75	1
149	72	148	1
150	73	78	1
151	74	149	1
152	75	79	1
153	75	81	1
154	75	152	1
155	76	155	1
156	76	156	1
157	76	157	1
158	77	80	1
159	77	158	1
160	77	159	1
161	78	82	2
162	79	160	1
163	79	161	1
164	79	162	1
165	80	83	1
166	80	163	1
167	80	164	1
168	82	86	1
169	82	87	1
170	83	166	1
171	83	167	1
172	84	89	1
173	84	90	1
174	84	169	1
175	85	88	1
176	87	170	1
177	87	171	1
178	87	172	1
179	88	92	1
180	88	173	1
181	89	93	1
182	89	175	1
183	91	94	1
184	91	176	1
185	91	177	1
186	92	97	1
187	92	178	1
188	92	179	1
189	93	181	1
190	93	182	1
191	93	183	1
192	94	96	1
193	94	186	1
194	94	187	1
195	95	99	1
196	95	189	1
197	95	190	1
198	96	192	1
199	96	193	1
200	98	100	1
201	98	194	1
202	98	195	1
203	99	101	1
204	99	196	1
205	100	102	1
206	100	197	1
207	100	198	1
208	103	104	1
209	104	108	2
210	105	106	2
211	105	107	1
212	106	206	1
213	108	207	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
