@<TRIPOS>MOLECULE
118796483
284 288 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    55.3553    13.7319    17.3100	O.2	1	noname	-0.2876
2	O2    58.2570    12.7174    19.6967	O.2	1	noname	-0.2899
3	O3    31.6197    10.1877    24.3541	O.2	1	noname	-0.2899
4	O4    29.2507     5.9487    24.4824	O.2	1	noname	-0.2882
5	O5    54.5313    12.0565    15.2850	O.3	1	noname	-0.3911
6	O6    51.9094     9.9244    17.7474	O.2	1	noname	-0.2898
7	O7    32.6246    11.5343    22.3488	O.2	1	noname	-0.2899
8	O8    57.2368    11.9459    23.5690	O.2	1	noname	-0.2898
9	O9    26.8399    10.0644    21.4815	O.2	1	noname	-0.2900
10	O10    32.1128     6.3596    21.5145	O.2	1	noname	-0.2978
11	O11    48.6116    11.8893    21.2163	O.2	1	noname	-0.2899
12	O12    33.5419    12.6830    19.5285	O.2	1	noname	-0.2899
13	O13    58.0200    10.9229    26.6295	O.3	1	noname	-0.3911
14	O14    57.2849    15.6652    25.5599	O.3	1	noname	-0.2132
15	O15    57.8761    15.0592    27.6266	O.2	1	noname	-0.2485
16	O16    23.6669     9.7776    25.0823	O.2	1	noname	-0.2900
17	O17    47.4918    16.5415    19.2778	O.2	1	noname	-0.2898
18	O18    24.4222     6.0858    17.9402	O.3	1	noname	-0.2189
19	O19    22.7786     7.2150    18.9027	O.2	1	noname	-0.2559
20	O20    38.6610    12.5832    19.6870	O.2	1	noname	-0.2899
21	O21    46.2757    15.0016    14.4554	O.2	1	noname	-0.2900
22	O22    46.4112    18.6688    15.0314	O.2	1	noname	-0.2978
23	O23    26.9968     5.8253    26.9307	O.3	1	noname	-0.2184
24	O24    38.4598    14.9156    16.4671	O.2	1	noname	-0.2899
25	O25    26.2593     7.3615    28.4034	O.2	1	noname	-0.2553
26	O26    43.3221    14.1955    17.7620	O.2	1	noname	-0.2899
27	N1    55.3445    13.0367    19.4503	N.3	1	noname	-0.0553
28	N2    29.5054     8.1210    25.0648	N.3	1	noname	-0.0559
29	N3    58.0093    13.7863    21.6929	N.3	1	noname	-0.0663
30	N4    29.8243    10.9601    23.1272	N.3	1	noname	-0.0661
31	N5    52.6439    11.9160    18.5014	N.3	1	noname	-0.0646
32	N6    28.1095     8.4369    22.1515	N.3	1	noname	-0.0660
33	N7    32.1705    10.5011    20.3795	N.3	1	noname	-0.0661
34	N8    49.8330    12.2715    19.3636	N.3	1	noname	-0.0661
35	N9    58.4746    13.2051    24.9742	N.3	1	noname	-0.0640
36	N10    24.7522     9.1311    23.3132	N.3	1	noname	-0.0664
37	N11    47.7674    14.3417    18.8662	N.3	1	noname	-0.0660
38	N12    62.8010    16.1513    21.0843	N.3	1	noname	-0.1252
39	N13    31.4273     8.2498    22.4208	N.3	1	noname	-0.0903
40	N14    35.5532    11.7670    20.0825	N.3	1	noname	-0.0660
41	N15    45.8944    14.8794    16.6733	N.3	1	noname	-0.0660
42	N16    37.3475    12.6880    17.8397	N.3	1	noname	-0.0660
43	N17    24.6515     6.5744    25.0375	N.3	1	noname	-0.3199
44	N18    64.4306    17.4515    20.2125	N.3	1	noname	-0.1344
45	N19    64.0907    17.5398    22.4001	N.2	1	noname	-0.2746
46	N20    43.1223    14.3383    15.4930	N.3	1	noname	-0.0663
47	N21    40.4396    13.9267    17.0213	N.3	1	noname	-0.0660
48	N22    36.8328    15.8759    21.1697	N.2	1	noname	-0.2383
49	N23    38.9009    16.1859    21.8519	N.3	1	noname	-0.0514
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51	N25    42.3190    11.0645     9.6732	N.3	1	noname	-0.3304
52	C1    56.2850    14.0294    19.9208	C.3	1	noname	0.0907
53	C2    55.3602    14.6404    20.9982	C.3	1	noname	-0.0274
54	C3    54.5820    13.4473    21.5820	C.3	1	noname	-0.0379
55	C4    29.4139     9.5667    25.0342	C.3	1	noname	0.0907
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57	C6    29.6876     9.9598    26.5001	C.3	1	noname	-0.0274
58	C7    29.4518     8.6983    27.3235	C.3	1	noname	-0.0379
59	C8    30.0452     7.7227    26.3272	C.3	1	noname	0.0067
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61	C10    57.5896    13.4846    20.4297	C.2	1	noname	0.0494
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66	C15    53.4026    12.1217    16.1494	C.3	1	noname	0.0755
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80	C29    28.3564    12.7460    21.4097	C.3	1	noname	-0.0608
81	C30    33.5361    10.3561    19.9706	C.3	1	noname	0.0901
82	C31    26.8191     8.9309    22.0405	C.2	1	noname	0.0494
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84	C33    25.4885     8.3174    22.3858	C.3	1	noname	0.0883
85	C34    33.5791     9.6111    18.6266	C.3	1	noname	-0.0227
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88	C37    48.8270    10.0919    17.7180	C.3	1	noname	-0.0608
89	C38    50.1580     8.5004    19.1102	C.3	1	noname	-0.0608
90	C39    48.8812    12.6762    20.2755	C.2	1	noname	0.0495
91	C40    46.9711    14.1909    21.2277	C.3	1	noname	-0.0201
92	C41    57.5495    13.2642    26.0730	C.3	1	noname	0.1258
93	C42    24.5232     8.1974    21.1720	C.3	1	noname	-0.0195
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95	C44    47.3477    14.1754    22.7231	C.3	1	noname	-0.0516
96	C45    32.9393     8.2307    18.7880	C.3	1	noname	-0.0608
97	C46    32.8075    10.4111    17.5751	C.3	1	noname	-0.0608
98	C47    57.9213    12.2298    27.1874	C.3	1	noname	0.0766
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100	C49    24.9414     7.2436    20.0136	C.3	1	noname	0.0354
101	C50    36.3214    12.9717    20.0407	C.3	1	noname	0.0933
102	C51    57.5761    14.6972    26.4704	C.2	1	noname	0.1453
103	C52    24.4899     8.9548    24.6376	C.2	1	noname	0.0493
104	C53    47.3780    15.5978    18.4529	C.2	1	noname	0.0496
105	C54    48.3296    15.3123    23.0136	C.3	1	noname	-0.0650
106	C55    56.8936    12.1321    28.3334	C.3	1	noname	-0.0368
107	C56    46.8711    15.8635    17.0649	C.3	1	noname	0.0960
108	C57    24.9054     7.9080    25.5884	C.3	1	noname	0.0883
109	C58    36.6162    13.4040    21.5013	C.3	1	noname	0.0153
110	C59    63.7656    17.0483    21.2662	C.2	1	noname	-0.1456
111	C60    23.9813     6.8717    18.9404	C.2	1	noname	0.1348
112	C61    37.5149    12.7293    19.1920	C.2	1	noname	0.0496
113	C62    46.2624    17.3011    16.9388	C.3	1	noname	0.0452
114	C63    26.3378     8.0363    26.1545	C.3	1	noname	0.0571
115	C64    37.3265    14.6917    21.5704	C.2	1	noname	0.0142
116	C65    38.4170    12.5783    16.8954	C.3	1	noname	0.0918
117	C66    44.3561    13.6966    15.1058	C.3	1	noname	0.0878
118	C67    45.5600    14.5458    15.3849	C.2	1	noname	0.0494
119	C68    44.2459    13.3329    13.5936	C.3	1	noname	-0.0288
120	C69    37.9308    12.1360    15.4970	C.3	1	noname	-0.0035
121	C70    45.7689    17.7881    15.6420	C.2	1	noname	0.0335
122	C71    41.2736    15.0783    16.9377	C.3	1	noname	0.0918
123	C72    39.1032    13.8807    16.7741	C.2	1	noname	0.0495
124	C73    43.1738    12.3212    13.1569	C.3	1	noname	-0.0501
125	C74    38.6299    14.8871    22.0118	C.2	1	noname	-0.0702
126	C75    26.5289     7.0579    27.2211	C.2	1	noname	0.1358
127	C76    42.6531    14.5479    16.7608	C.2	1	noname	0.0495
128	C77    41.0513    15.9463    18.2110	C.3	1	noname	-0.0035
129	C78    43.2484    12.1924    11.6315	C.3	1	noname	-0.0408
130	C79    37.2460    10.8277    15.4660	C.2	1	noname	-0.0541
131	C80    37.8113    16.7800    21.3454	C.2	1	noname	-0.0514
132	C81    42.2281    11.1687    11.1286	C.3	1	noname	-0.0076
133	C82    41.6438    17.3065    18.3132	C.2	1	noname	-0.0541
134	C83    37.9154     9.6352    15.8320	C.2	1	noname	-0.0567
135	C84    35.8938    10.7675    15.0605	C.2	1	noname	-0.0567
136	C85    42.2702    17.9755    17.2313	C.2	1	noname	-0.0567
137	C86    41.5817    17.9719    19.5564	C.2	1	noname	-0.0567
138	C87    37.2282     8.4080    15.8276	C.2	1	noname	-0.0604
139	C88    35.2145     9.5357    15.0476	C.2	1	noname	-0.0604
140	C89    35.8778     8.3586    15.4386	C.2	1	noname	-0.0616
141	C90    42.9132    19.2618    17.3630	C.2	1	noname	-0.0604
142	C91    42.1697    19.2343    19.7420	C.2	1	noname	-0.0604
143	C92    42.8383    19.8585    18.6730	C.2	1	noname	-0.0616
144	H1    56.5146    14.8014    19.1817	H	1	noname	0.0568
145	H2    54.6630    15.3337    20.5278	H	1	noname	0.0288
146	H3    55.9099    15.1959    21.7581	H	1	noname	0.0288
147	H4    53.5222    13.6963    21.6363	H	1	noname	0.0280
148	H5    54.9622    13.1219    22.5503	H	1	noname	0.0280
149	H6    28.3840     9.8359    24.7855	H	1	noname	0.0568
150	H7    53.8262    11.9070    20.2740	H	1	noname	0.0436
151	H8    55.5256    11.6303    20.9640	H	1	noname	0.0436
152	H9    28.9816    10.7314    26.8072	H	1	noname	0.0288
153	H10    30.7329    10.2534    26.5968	H	1	noname	0.0288
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158	H15    54.3156    10.9825    17.7431	H	1	noname	0.0594
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182	H39    28.0425    13.7504    21.1254	H	1	noname	0.0234
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234	H91    35.6800    13.4752    22.0551	H	1	noname	0.0354
235	H92    37.2342    12.6113    21.9230	H	1	noname	0.0354
236	H93    58.7147    10.9143    25.9383	H	1	noname	0.2105
237	H94    45.4897    17.4362    17.6956	H	1	noname	0.0382
238	H95    47.1071    17.9347    17.2092	H	1	noname	0.0382
239	H96    45.4033    14.4447    17.3846	H	1	noname	0.1319
240	H97    26.4826     9.0406    26.5524	H	1	noname	0.0394
241	H98    27.0605     7.8528    25.3594	H	1	noname	0.0394
242	H99    57.2907    16.6141    25.8137	H	1	noname	0.2213
243	H100    36.4452    12.7826    17.4945	H	1	noname	0.1319
244	H101    39.1255    11.8192    17.2426	H	1	noname	0.0569
245	H102    44.4718    12.7612    15.6603	H	1	noname	0.0566
246	H103    23.6530     6.4689    24.8471	H	1	noname	0.1191
247	H104    24.9465     5.8654    25.7119	H	1	noname	0.1191
248	H105    64.0895    17.0021    19.4234	H	1	noname	0.1267
249	H106    64.3239    18.4102    20.1101	H	1	noname	0.1267
250	H107    44.1444    14.2458    13.0068	H	1	noname	0.0287
251	H108    45.1933    12.8853    13.2934	H	1	noname	0.0287
252	H109    64.7806    18.1683    22.4568	H	1	noname	0.1898
253	H110    37.2733    12.9002    15.0825	H	1	noname	0.0337
254	H111    38.8438    12.0646    14.9059	H	1	noname	0.0337
255	H112    40.9807    15.6535    16.0538	H	1	noname	0.0569
256	H113    42.5331    14.6211    14.7735	H	1	noname	0.1318
257	H114    24.0179     6.1526    17.0500	H	1	noname	0.2213
258	H115    42.1886    12.6897    13.4427	H	1	noname	0.0268
259	H116    43.2989    11.3582    13.6520	H	1	noname	0.0268
260	H117    39.2715    14.1786    22.3745	H	1	noname	0.0808
261	H118    40.8652    13.0945    17.2823	H	1	noname	0.1319
262	H119    39.9857    15.9964    18.4351	H	1	noname	0.0337
263	H120    41.3966    15.3810    19.0766	H	1	noname	0.0337
264	H121    43.0463    13.1613    11.1748	H	1	noname	0.0279
265	H122    44.2381    11.8596    11.3190	H	1	noname	0.0279
266	H123    39.7415    16.6216    22.0616	H	1	noname	0.1531
267	H124    37.7356    17.7728    21.1212	H	1	noname	0.1013
268	H125    44.2749    17.7138    14.2895	H	1	noname	0.1271
269	H126    44.0880    16.6877    15.6024	H	1	noname	0.1271
270	H127    41.2243    11.4888    11.4079	H	1	noname	0.0425
271	H128    42.4373    10.1971    11.5762	H	1	noname	0.0425
272	H129    38.9019     9.6425    16.1097	H	1	noname	0.0625
273	H130    35.3871    11.6111    14.7722	H	1	noname	0.0625
274	H131    27.5282     5.3345    27.5918	H	1	noname	0.2213
275	H132    42.2833    17.5569    16.3017	H	1	noname	0.0625
276	H133    41.1079    17.5453    20.3584	H	1	noname	0.0625
277	H134    37.7117     7.5518    16.1080	H	1	noname	0.0622
278	H135    34.2360     9.4974    14.7547	H	1	noname	0.0622
279	H136    41.6377    10.3808     9.3373	H	1	noname	0.1184
280	H137    42.1228    11.9754     9.2535	H	1	noname	0.1184
281	H138    35.3791     7.4668    15.4378	H	1	noname	0.0622
282	H139    43.4358    19.7640    16.5013	H	1	noname	0.0622
283	H140    42.1168    19.7016    20.6509	H	1	noname	0.0622
284	H141    43.2825    20.7675    18.8214	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	60	2
2	2	61	2
3	3	63	2
4	4	64	2
5	66	5	1
6	5	186	1
7	6	73	2
8	7	75	2
9	8	77	2
10	9	82	2
11	10	83	2
12	11	90	2
13	12	94	2
14	98	13	1
15	13	236	1
16	14	102	1
17	14	242	1
18	15	102	2
19	16	103	2
20	17	104	2
21	18	111	1
22	18	257	1
23	19	111	2
24	20	112	2
25	21	118	2
26	22	121	2
27	23	126	1
28	23	274	1
29	24	123	2
30	25	126	2
31	26	127	2
32	27	52	1
33	27	56	1
34	27	60	1
35	28	55	1
36	28	59	1
37	28	64	1
38	29	61	1
39	68	29	1
40	29	161	1
41	30	63	1
42	67	30	1
43	30	163	1
44	62	31	1
45	31	73	1
46	31	165	1
47	65	32	1
48	32	82	1
49	32	172	1
50	33	75	1
51	81	33	1
52	33	187	1
53	72	34	1
54	34	90	1
55	34	188	1
56	35	77	1
57	92	35	1
58	35	193	1
59	84	36	1
60	36	103	1
61	36	213	1
62	87	37	1
63	37	104	1
64	37	215	1
65	38	86	1
66	38	110	1
67	38	219	1
68	39	83	1
69	39	220	1
70	39	221	1
71	40	94	1
72	101	40	1
73	40	224	1
74	107	41	1
75	41	118	1
76	41	239	1
77	42	112	1
78	116	42	1
79	42	243	1
80	108	43	1
81	43	246	1
82	43	247	1
83	44	110	1
84	44	248	1
85	44	249	1
86	45	110	2
87	45	252	1
88	117	46	1
89	46	127	1
90	46	256	1
91	122	47	1
92	47	123	1
93	47	261	1
94	48	115	1
95	48	131	2
96	49	125	1
97	49	131	1
98	49	266	1
99	50	121	1
100	50	268	1
101	50	269	1
102	51	132	1
103	51	279	1
104	51	280	1
105	52	53	1
106	52	61	1
107	52	144	1
108	53	54	1
109	53	145	1
110	53	146	1
111	54	56	1
112	54	147	1
113	54	148	1
114	55	57	1
115	55	63	1
116	55	149	1
117	56	150	1
118	56	151	1
119	57	58	1
120	57	152	1
121	57	153	1
122	58	59	1
123	58	154	1
124	58	155	1
125	59	156	1
126	59	157	1
127	60	62	1
128	62	66	1
129	62	158	1
130	64	65	1
131	65	70	1
132	65	159	1
133	66	74	1
134	66	160	1
135	67	69	1
136	67	75	1
137	67	162	1
138	68	71	1
139	68	77	1
140	68	164	1
141	69	79	1
142	69	80	1
143	69	166	1
144	70	83	1
145	70	167	1
146	70	168	1
147	71	78	1
148	71	169	1
149	71	170	1
150	72	73	1
151	72	76	1
152	72	171	1
153	74	173	1
154	74	174	1
155	74	175	1
156	76	88	1
157	76	89	1
158	76	176	1
159	78	86	1
160	78	177	1
161	78	178	1
162	79	179	1
163	79	180	1
164	79	181	1
165	80	182	1
166	80	183	1
167	80	184	1
168	81	85	1
169	81	94	1
170	81	185	1
171	82	84	1
172	84	93	1
173	84	189	1
174	85	96	1
175	85	97	1
176	85	190	1
177	86	191	1
178	86	192	1
179	87	90	1
180	87	91	1
181	87	194	1
182	88	195	1
183	88	197	1
184	88	198	1
185	89	196	1
186	89	199	1
187	89	200	1
188	91	95	1
189	91	99	1
190	91	201	1
191	92	98	1
192	92	102	1
193	92	202	1
194	93	100	1
195	93	203	1
196	93	204	1
197	95	105	1
198	95	205	1
199	95	206	1
200	96	207	1
201	96	208	1
202	96	212	1
203	97	209	1
204	97	210	1
205	97	211	1
206	98	106	1
207	98	214	1
208	99	216	1
209	99	217	1
210	99	218	1
211	100	111	1
212	100	222	1
213	100	223	1
214	101	109	1
215	101	112	1
216	101	225	1
217	103	108	1
218	104	107	1
219	105	226	1
220	105	227	1
221	105	228	1
222	106	229	1
223	106	230	1
224	106	231	1
225	107	113	1
226	107	232	1
227	108	114	1
228	108	233	1
229	109	115	1
230	109	234	1
231	109	235	1
232	113	121	1
233	113	237	1
234	113	238	1
235	114	126	1
236	114	240	1
237	114	241	1
238	115	125	2
239	116	120	1
240	116	123	1
241	116	244	1
242	117	118	1
243	117	119	1
244	117	245	1
245	119	124	1
246	119	250	1
247	119	251	1
248	120	130	1
249	120	253	1
250	120	254	1
251	122	127	1
252	122	128	1
253	122	255	1
254	124	129	1
255	124	258	1
256	124	259	1
257	125	260	1
258	128	133	1
259	128	262	1
260	128	263	1
261	129	132	1
262	129	264	1
263	129	265	1
264	130	134	2
265	130	135	1
266	131	267	1
267	132	270	1
268	132	271	1
269	133	136	2
270	133	137	1
271	134	138	1
272	134	272	1
273	135	139	2
274	135	273	1
275	136	141	1
276	136	275	1
277	137	142	2
278	137	276	1
279	138	140	2
280	138	277	1
281	139	140	1
282	139	278	1
283	140	281	1
284	141	143	2
285	141	282	1
286	142	143	1
287	142	283	1
288	143	284	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
