@<TRIPOS>MOLECULE
119058025
238 240 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     5.8564   -10.9017     9.3655	S.3	1	noname	-0.1771
2	S2     2.8755    -4.6944    16.9735	S.3	1	noname	-0.1771
3	S3     3.3108   -19.1027     1.8690	S.3	1	noname	-0.1771
4	S4    -1.4705     0.3820    19.1251	S.3	1	noname	-0.1771
5	S5    -5.3612   -15.6935     0.9382	S.3	1	noname	-0.1771
6	S6    -1.6864    -9.0052     2.6666	S.3	1	noname	-0.1771
7	O1     4.0074   -11.9230     4.8614	O.2	1	noname	-0.2900
8	O2     1.7307    -9.9565     9.4493	O.2	1	noname	-0.2899
9	O3     6.4397    -7.8198     8.7573	O.2	1	noname	-0.2898
10	O4     2.2453    -9.9229     1.0739	O.2	1	noname	-0.2893
11	O5     5.9066    -4.6007     4.7717	O.2	1	noname	-0.2900
12	O6     4.4190    -8.9730    -0.3757	O.3	1	noname	-0.3941
13	O7     1.4580    -2.3683     6.0197	O.2	1	noname	-0.2898
14	O8     3.9239     0.7372     8.6796	O.2	1	noname	-0.2898
15	O9     5.3514    -0.2623    11.9831	O.2	1	noname	-0.2893
16	O10     2.3739     2.4203    13.0636	O.3	1	noname	-0.3941
17	O11     5.5792   -13.4534     2.8513	O.2	1	noname	-0.2892
18	O12     2.9418    -2.3666    14.5361	O.2	1	noname	-0.2900
19	O13     1.7094    -3.1600     2.1526	O.3	1	noname	-0.2184
20	O14     2.2973   -13.7559    -0.5356	O.3	1	noname	-0.3941
21	O15     2.5877    -1.4589     3.3183	O.2	1	noname	-0.2553
22	O16     4.3239   -16.2280     1.8997	O.2	1	noname	-0.2896
23	O17     1.5150     0.2423    17.3973	O.2	1	noname	-0.2897
24	O18    -0.1954   -17.0719    -0.5325	O.2	1	noname	-0.2898
25	O19     3.2998     0.2650    21.0878	O.2	1	noname	-0.2921
26	O20    -1.2358   -13.2743     1.6797	O.2	1	noname	-0.2897
27	O21    -2.7160   -18.9000     3.2261	O.2	1	noname	-0.2978
28	O22    -4.8556   -11.4593     0.0788	O.2	1	noname	-0.2899
29	N1     2.5669   -11.4373     6.3894	N.3	1	noname	-0.0661
30	N2     2.5449    -9.9595     3.2306	N.3	1	noname	-0.0657
31	N3     3.4413    -9.3736     8.0775	N.3	1	noname	-0.0657
32	N4     4.9325    -6.8974     7.3517	N.3	1	noname	-0.0661
33	N5    -1.6846   -13.0909     5.1412	N.3	1	noname	-0.0759
34	N6     4.2214    -4.2379     6.2059	N.3	1	noname	-0.0660
35	N7     3.1269    -1.7632     7.4334	N.3	1	noname	-0.0659
36	N8     5.1230   -11.4036     2.2891	N.3	1	noname	-0.0642
37	N9     3.9868     0.0199    13.7721	N.3	1	noname	-0.0657
38	N10     2.9198    -0.1089    10.5359	N.3	1	noname	-0.0647
39	N11     0.0253    -5.2563     6.9292	N.3	1	noname	-0.3304
40	N12     7.4138    -8.1526     2.5386	N.3	1	noname	-0.1252
41	N13     3.3214    -1.6121    16.6387	N.3	1	noname	-0.0658
42	N14     2.9547   -14.4512     1.9733	N.3	1	noname	-0.0646
43	N15    -1.0243    -1.5992    10.0561	N.3	1	noname	-0.0483
44	N16     7.9868     2.8040    15.9983	N.3	1	noname	-0.1252
45	N17     1.3431   -16.7984     1.0133	N.3	1	noname	-0.0656
46	N18    -1.6784     0.4511     9.6010	N.2	1	noname	-0.2418
47	N19     1.3914    -0.8682    19.3690	N.3	1	noname	-0.0655
48	N20     7.7696    -8.4023     0.3251	N.3	1	noname	-0.1344
49	N21     9.1385    -9.4474     1.7245	N.2	1	noname	-0.2746
50	N22    -1.1178   -15.3278     1.6445	N.3	1	noname	-0.0658
51	N23     9.5033     4.4546    16.2669	N.3	1	noname	-0.1344
52	N24     8.4483     3.7074    18.0726	N.2	1	noname	-0.2746
53	N25    -4.0023   -13.1747     1.1078	N.3	1	noname	-0.0657
54	N26     1.7327     0.1874    22.6416	N.3	1	noname	-0.0849
55	N27    -4.6157   -18.2946     2.2588	N.3	1	noname	-0.0903
56	N28    -3.7668   -11.1948     3.4162	N.3	1	noname	-0.3196
57	C1     1.5913   -10.7655     7.1977	C.3	1	noname	0.0919
58	C2     3.2051    -9.7554     4.4855	C.3	1	noname	0.0878
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60	C4     2.5029    -8.5798     5.1935	C.3	1	noname	-0.0288
61	C5     2.4105    -7.1810     4.5653	C.3	1	noname	-0.0501
62	C6    -0.1158   -12.5421     6.6138	C.2	1	noname	-0.0315
63	C7     3.2272   -11.0331     5.2627	C.2	1	noname	0.0494
64	C8     2.2516   -10.0189     8.3070	C.2	1	noname	0.0497
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66	C10     4.2086    -8.6294     9.0335	C.3	1	noname	0.0965
67	C11     0.1206   -13.8491     6.1872	C.2	1	noname	-0.0322
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70	C14    -0.9408   -14.1786     5.3496	C.2	1	noname	-0.0886
71	C15    -1.2097   -12.0777     5.8868	C.2	1	noname	-0.1057
72	C16     6.4695    -7.6401     4.6794	C.3	1	noname	-0.0382
73	C17     5.2433    -7.7718     8.3717	C.2	1	noname	0.0497
74	C18     3.0956   -10.0467     1.9871	C.2	1	noname	0.0504
75	C19     5.3284    -4.9497     5.8331	C.2	1	noname	0.0494
76	C20     4.5495   -10.2373     1.6852	C.3	1	noname	0.1109
77	C21     3.6486    -3.1474     5.4538	C.3	1	noname	0.0970
78	C22     1.2713    -5.9271     6.5619	C.3	1	noname	-0.0076
79	C23     4.7906    -9.6250    10.0812	C.3	1	noname	0.0146
80	C24     1.1464   -14.7592     6.4710	C.2	1	noname	-0.0400
81	C25     2.3053    -0.9161     8.2500	C.3	1	noname	0.0931
82	C26     7.6513    -8.2569     3.9351	C.3	1	noname	0.0024
83	C27    -1.0999   -15.5057     4.9006	C.2	1	noname	-0.0441
84	C28     4.6896    -0.8017    14.7095	C.3	1	noname	0.0878
85	C29     2.6798    -2.4205     6.3153	C.2	1	noname	0.0497
86	C30     3.0525    -3.6701     4.1078	C.3	1	noname	0.0577
87	C31     5.4286     0.1002    15.7315	C.3	1	noname	-0.0276
88	C32     4.9938   -10.1319     0.2101	C.3	1	noname	0.0675
89	C33     1.1873    -1.7526     8.9445	C.3	1	noname	0.0113
90	C34     1.0375   -16.0729     5.9599	C.2	1	noname	-0.0540
91	C35     3.3536     0.8551    11.4960	C.3	1	noname	0.1109
92	C36    -0.1101   -16.4503     5.2280	C.2	1	noname	-0.0512
93	C37     3.1097    -0.0747     9.1808	C.2	1	noname	0.0501
94	C38     6.5136     1.0370    15.1857	C.3	1	noname	-0.0382
95	C39     4.2746     0.1824    12.4479	C.2	1	noname	0.0504
96	C40     4.8648   -12.7301     2.1238	C.2	1	noname	0.0510
97	C41     3.8646   -13.5297     1.2779	C.3	1	noname	0.1109
98	C42     3.6199    -1.6441    15.3077	C.2	1	noname	0.0495
99	C43    -0.0481    -1.0437     9.3315	C.2	1	noname	-0.0675
100	C44     2.0517     1.4407    12.0873	C.3	1	noname	0.0675
101	C45     6.9961     1.8605    16.3789	C.3	1	noname	0.0024
102	C46     2.4531    -2.6956     3.1797	C.2	1	noname	0.1358
103	C47     2.0909    -2.0203    17.2388	C.3	1	noname	0.0965
104	C48     2.9067   -12.8098     0.3303	C.3	1	noname	0.0675
105	C49    -0.4711     0.2559     9.0500	C.2	1	noname	0.0121
106	C50     8.1300    -8.6786     1.5546	C.2	1	noname	-0.1456
107	C51     1.9743   -16.6327     2.2922	C.3	1	noname	0.0965
108	C52     3.1657   -15.7722     2.0709	C.2	1	noname	0.0503
109	C53     2.3345    -3.3277    18.0263	C.3	1	noname	0.0146
110	C54     1.6513    -0.8368    18.0271	C.2	1	noname	0.0499
111	C55    -2.0031    -0.6977    10.2155	C.2	1	noname	-0.0518
112	C56     2.2858   -18.0236     2.9017	C.3	1	noname	0.0146
113	C57    -1.1389   -16.7608     1.6405	C.3	1	noname	0.0960
114	C58     1.1166     0.2718    20.1980	C.3	1	noname	0.0963
115	C59     0.0156   -16.9317     0.6952	C.2	1	noname	0.0498
116	C60     8.6268     3.6424    16.8058	C.2	1	noname	-0.1456
117	C61    -2.4133   -17.6036     1.2560	C.3	1	noname	0.0452
118	C62    -0.3852     0.2517    20.5663	C.3	1	noname	0.0146
119	C63    -3.3995   -14.0298     2.1052	C.3	1	noname	0.0965
120	C64     2.0719     0.2372    21.3365	C.2	1	noname	0.0417
121	C65    -1.9644   -14.2854     1.7924	C.2	1	noname	0.0498
122	C66    -3.2563   -18.2877     2.2900	C.2	1	noname	0.0335
123	C67    -4.3487   -15.2111     2.3613	C.3	1	noname	0.0146
124	C68    -4.1429   -11.8375     1.0428	C.2	1	noname	0.0496
125	C69    -3.5784   -10.8564     2.0022	C.3	1	noname	0.0878
126	C70    -2.1306   -10.4477     1.6857	C.3	1	noname	0.0140
127	H1     0.9716   -10.0742     6.6331	H	1	noname	0.0569
128	H2     4.2417    -9.4488     4.3520	H	1	noname	0.0566
129	H3    -0.0999   -11.4088     8.3833	H	1	noname	0.0338
130	H4     1.2444   -12.5670     8.2099	H	1	noname	0.0338
131	H5     1.5140    -8.8946     5.5266	H	1	noname	0.0287
132	H6     3.0348    -8.4348     6.1339	H	1	noname	0.0287
133	H7     2.3297    -7.2737     3.4823	H	1	noname	0.0268
134	H8     3.3268    -6.6463     4.8155	H	1	noname	0.0268
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136	H10     6.4400    -5.5211     7.4661	H	1	noname	0.0566
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139	H13     0.9927    -5.5586     4.5003	H	1	noname	0.0279
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141	H15     7.3995    -7.6353     6.6291	H	1	noname	0.0288
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143	H17     3.8214    -9.4569     7.1904	H	1	noname	0.1319
144	H18    -1.6130   -11.1393     5.9254	H	1	noname	0.0792
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148	H22    -2.4538   -13.0315     4.5626	H	1	noname	0.1522
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228	H102     0.8015     0.1748    22.9105	H	1	noname	0.1271
229	H103     2.4286     0.1650    23.3186	H	1	noname	0.1271
230	H104    -4.1442    -9.9474     1.8923	H	1	noname	0.0568
231	H105    -5.0787   -17.9086     1.4835	H	1	noname	0.1271
232	H106    -5.1236   -18.6825     2.9849	H	1	noname	0.1271
233	H107    -2.0443   -10.2071     0.6261	H	1	noname	0.0398
234	H108    -1.4594   -11.2719     1.9271	H	1	noname	0.0398
235	H109    -4.5513   -16.0572    -0.0920	H	1	noname	0.1022
236	H110    -4.7659   -11.2624     3.6201	H	1	noname	0.1191
237	H111    -3.3485   -10.4670     3.9992	H	1	noname	0.1191
238	H112    -0.4056    -8.6436     2.3867	H	1	noname	0.1022
@<TRIPOS>BOND
1	1	79	1
2	1	187	1
3	2	109	1
4	2	216	1
5	3	112	1
6	3	220	1
7	4	118	1
8	4	227	1
9	5	123	1
10	5	235	1
11	6	126	1
12	6	238	1
13	7	63	2
14	8	64	2
15	9	73	2
16	10	74	2
17	11	75	2
18	12	88	1
19	12	193	1
20	13	85	2
21	14	93	2
22	15	95	2
23	16	100	1
24	16	201	1
25	17	96	2
26	18	98	2
27	19	102	1
28	19	207	1
29	20	104	1
30	20	209	1
31	21	102	2
32	22	108	2
33	23	110	2
34	24	115	2
35	25	120	2
36	26	121	2
37	27	122	2
38	28	124	2
39	57	29	1
40	29	63	1
41	29	135	1
42	58	30	1
43	30	74	1
44	30	140	1
45	31	64	1
46	66	31	1
47	31	143	1
48	65	32	1
49	32	73	1
50	32	145	1
51	33	70	1
52	33	71	1
53	33	148	1
54	34	75	1
55	77	34	1
56	34	156	1
57	81	35	1
58	35	85	1
59	35	166	1
60	76	36	1
61	36	96	1
62	36	171	1
63	84	37	1
64	37	95	1
65	37	177	1
66	91	38	1
67	38	93	1
68	38	178	1
69	39	78	1
70	39	179	1
71	39	180	1
72	40	82	1
73	40	106	1
74	40	182	1
75	41	98	1
76	103	41	1
77	41	189	1
78	97	42	1
79	42	108	1
80	42	192	1
81	43	99	1
82	43	111	1
83	43	194	1
84	44	101	1
85	44	116	1
86	44	199	1
87	107	45	1
88	45	115	1
89	45	202	1
90	46	105	1
91	46	111	2
92	47	110	1
93	114	47	1
94	47	205	1
95	48	106	1
96	48	210	1
97	48	211	1
98	49	106	2
99	49	214	1
100	113	50	1
101	50	121	1
102	50	215	1
103	51	116	1
104	51	221	1
105	51	222	1
106	52	116	2
107	52	223	1
108	119	53	1
109	53	124	1
110	53	226	1
111	54	120	1
112	54	228	1
113	54	229	1
114	55	122	1
115	55	231	1
116	55	232	1
117	125	56	1
118	56	236	1
119	56	237	1
120	57	59	1
121	57	64	1
122	57	127	1
123	58	60	1
124	58	63	1
125	58	128	1
126	59	62	1
127	59	129	1
128	59	130	1
129	60	61	1
130	60	131	1
131	60	132	1
132	61	68	1
133	61	133	1
134	61	134	1
135	62	67	1
136	62	71	2
137	65	69	1
138	65	75	1
139	65	136	1
140	66	73	1
141	66	79	1
142	66	137	1
143	67	70	1
144	67	80	2
145	68	78	1
146	68	138	1
147	68	139	1
148	69	72	1
149	69	141	1
150	69	142	1
151	70	83	2
152	71	144	1
153	72	82	1
154	72	146	1
155	72	147	1
156	74	76	1
157	76	88	1
158	76	149	1
159	77	85	1
160	77	86	1
161	77	150	1
162	78	151	1
163	78	152	1
164	79	153	1
165	79	154	1
166	80	90	1
167	80	155	1
168	81	89	1
169	81	93	1
170	81	157	1
171	82	158	1
172	82	159	1
173	83	92	1
174	83	160	1
175	84	87	1
176	84	98	1
177	84	161	1
178	86	102	1
179	86	162	1
180	86	163	1
181	87	94	1
182	87	164	1
183	87	165	1
184	88	169	1
185	88	170	1
186	89	99	1
187	89	167	1
188	89	168	1
189	90	92	2
190	90	172	1
191	91	95	1
192	91	100	1
193	91	173	1
194	92	174	1
195	94	101	1
196	94	175	1
197	94	176	1
198	96	97	1
199	97	104	1
200	97	181	1
201	99	105	2
202	100	183	1
203	100	184	1
204	101	185	1
205	101	186	1
206	103	109	1
207	103	110	1
208	103	188	1
209	104	190	1
210	104	191	1
211	105	195	1
212	107	108	1
213	107	112	1
214	107	196	1
215	109	197	1
216	109	198	1
217	111	200	1
218	112	203	1
219	112	204	1
220	113	115	1
221	113	117	1
222	113	206	1
223	114	118	1
224	114	120	1
225	114	208	1
226	117	122	1
227	117	212	1
228	117	213	1
229	118	217	1
230	118	218	1
231	119	121	1
232	119	123	1
233	119	219	1
234	123	224	1
235	123	225	1
236	124	125	1
237	125	126	1
238	125	230	1
239	126	233	1
240	126	234	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
