@<TRIPOS>MOLECULE
121225709
420 431 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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224	H58     6.1974    -1.8248     6.5817	H	1	noname	0.0249
225	H59     7.9074    -1.4412     6.6821	H	1	noname	0.0249
226	H60     9.4869     2.4267     4.6388	H	1	noname	0.0249
227	H61     8.4456     1.9955     6.0045	H	1	noname	0.0249
228	H62     9.4618     0.7816     5.2301	H	1	noname	0.0249
229	H63     6.1244     2.5703     3.1746	H	1	noname	0.0249
230	H64     6.7438     3.1923     4.6976	H	1	noname	0.0249
231	H65    13.0594    -6.6698     3.5881	H	1	noname	0.0249
232	H66    12.6847     0.6809    -9.5942	H	1	noname	0.0249
233	H67    11.3491     0.7664   -10.7348	H	1	noname	0.0249
234	H68    13.4270    -1.5445    -8.5564	H	1	noname	0.0249
235	H69    12.6738    -3.0577    -9.0653	H	1	noname	0.0249
236	H70    13.6862    -2.1503   -10.1798	H	1	noname	0.0249
237	H71     7.9662    -3.6358   -10.3003	H	1	noname	0.0249
238	H72     9.4521    -3.5329    -9.3451	H	1	noname	0.0249
239	H73     9.4848    -4.3010   -10.9175	H	1	noname	0.0249
240	H74     7.6230    -2.2310   -12.3635	H	1	noname	0.0249
241	H75     8.9193    -1.2205   -13.0292	H	1	noname	0.0249
242	H76     9.0352    -2.9761   -13.0772	H	1	noname	0.0249
243	H77    11.7752    -7.3895     1.5988	H	1	noname	0.0249
244	H78    10.2277    -8.2154     1.7263	H	1	noname	0.0249
245	H79    11.7012    -9.0180     2.2005	H	1	noname	0.0249
246	H80    12.4956    -6.9326     5.2392	H	1	noname	0.0249
247	H81    13.0245    -8.2849     4.2512	H	1	noname	0.0249
248	H82     8.9302    -6.8107     7.3244	H	1	noname	0.0249
249	H83    10.2898    -7.9334     7.2197	H	1	noname	0.0249
250	H84    10.3681    -6.3978     6.4210	H	1	noname	0.0249
251	H85     7.2900    -8.5955     6.5413	H	1	noname	0.0249
252	H86     7.6571    -9.5754     5.1168	H	1	noname	0.0249
253	H87     8.6369    -9.7218     6.5675	H	1	noname	0.0249
254	H88    12.8592     0.0303   -11.2235	H	1	noname	0.0249
255	H89    14.4670     5.2471    -1.4624	H	1	noname	0.0249
256	H90    13.6885     4.5013    -2.8527	H	1	noname	0.0249
257	H91    15.2167     3.8412    -2.2549	H	1	noname	0.0249
258	H92    12.4579     5.1330    -0.1493	H	1	noname	0.0249
259	H93    11.6009     3.6567     0.1264	H	1	noname	0.0249
260	H94    13.1367    -1.6550    -0.8584	H	1	noname	0.0249
261	H95    11.7380    -0.8331    -1.3185	H	1	noname	0.0249
262	H96    12.9308    -0.9488    -2.5088	H	1	noname	0.0249
263	H97    15.1313    -0.6297    -0.6290	H	1	noname	0.0249
264	H98    14.9985    -0.1951    -2.3455	H	1	noname	0.0249
265	H99    15.5987     0.9775    -1.2276	H	1	noname	0.0249
266	H100    11.6529     4.4190    -1.4946	H	1	noname	0.0249
267	H101    10.9073    -8.5654    -2.6100	H	1	noname	0.0249
268	H102    11.5603   -10.1078    -2.0438	H	1	noname	0.0249
269	H103    12.5515    -9.0214    -3.0043	H	1	noname	0.0249
270	H104    10.4545    -8.1441    -5.0721	H	1	noname	0.0249
271	H105    10.7554    -9.4067    -6.2665	H	1	noname	0.0249
272	H106    12.0814    -8.6549    -5.4520	H	1	noname	0.0249
273	H107    11.5898   -14.6881    -5.7179	H	1	noname	0.0249
274	H108    12.1158   -13.3023    -6.6852	H	1	noname	0.0249
275	H109    13.0757   -13.8473    -5.3079	H	1	noname	0.0249
276	H110    10.8521   -14.3730    -3.3097	H	1	noname	0.0249
277	H111    10.7439   -12.7867    -2.5645	H	1	noname	0.0249
278	H112    12.3125   -13.4493    -2.9471	H	1	noname	0.0249
279	H113     3.7328   -10.5180    -9.2727	H	1	noname	0.0249
280	H114    17.4414    -2.3132     9.9034	H	1	noname	0.0249
281	H115     4.0729   -12.1758    -7.3066	H	1	noname	0.0249
282	H116    17.4346     2.1390     5.1916	H	1	noname	0.0249
283	H117    16.5534     2.3284     6.7127	H	1	noname	0.0249
284	H118    18.1984     2.9172     6.5734	H	1	noname	0.0249
285	H119    19.3958     0.4607     5.0221	H	1	noname	0.0249
286	H120    19.8994    -0.4782     6.4316	H	1	noname	0.0249
287	H121    20.2023     1.2499     6.3624	H	1	noname	0.0249
288	H122     2.5547   -12.9897    -7.6941	H	1	noname	0.0249
289	H123    18.2205    -2.0768     8.3422	H	1	noname	0.0249
290	H124    19.0007    -1.4841     9.7964	H	1	noname	0.0249
291	H125    16.3906    -0.4101    11.2033	H	1	noname	0.0249
292	H126    16.5511     1.2527    10.6319	H	1	noname	0.0249
293	H127    17.9624     0.3744    11.2081	H	1	noname	0.0249
294	H128     2.8141   -12.3657    -6.0778	H	1	noname	0.0249
295	H129    -1.5296    -9.7431    -4.8438	H	1	noname	0.0249
296	H130    -1.9041   -10.5683    -6.3553	H	1	noname	0.0249
297	H131    -0.9823   -11.4030    -5.1074	H	1	noname	0.0249
298	H132    -0.5918    -7.8365    -6.1942	H	1	noname	0.0249
299	H133    -0.8596    -8.7027    -7.7122	H	1	noname	0.0249
300	H134     0.7174    -8.0427    -7.3476	H	1	noname	0.0249
301	H135     2.2529   -11.3460    -9.7145	H	1	noname	0.0249
302	H136     2.2209    -9.6154    -9.4225	H	1	noname	0.0249
303	H137     4.9775    -0.0971     5.8149	H	1	noname	0.0394
304	H138     4.9329     1.2627     4.7133	H	1	noname	0.0394
305	H139     5.9027     1.3651     6.1868	H	1	noname	0.0394
306	H140     4.8787     1.4227     1.6585	H	1	noname	0.0394
307	H141     3.7304     0.2630     1.0060	H	1	noname	0.0394
308	H142     5.2772    -0.2373     1.6076	H	1	noname	0.0394
309	H143    11.1723    -3.0561   -12.8995	H	1	noname	0.0394
310	H144    11.5515   -10.0655     4.1504	H	1	noname	0.0394
311	H145    10.0010   -10.5652     4.7474	H	1	noname	0.0394
312	H146    11.1480    -9.7566     5.8247	H	1	noname	0.0394
313	H147    12.2872    -1.7393   -12.6319	H	1	noname	0.0394
314	H148    12.4726    -3.2674   -11.7784	H	1	noname	0.0394
315	H149    13.6495   -10.1441    -4.6305	H	1	noname	0.0394
316	H150    12.7709     0.9559    -3.5663	H	1	noname	0.0394
317	H151    12.3408     2.6479    -3.5158	H	1	noname	0.0394
318	H152    14.0544     2.1488    -3.5840	H	1	noname	0.0394
319	H153    13.7001   -11.6697    -3.7556	H	1	noname	0.0394
320	H154    13.7670   -11.6304    -5.5237	H	1	noname	0.0394
321	H155    19.6874     2.2075     8.3097	H	1	noname	0.0394
322	H156    18.6682     2.2273     9.7252	H	1	noname	0.0394
323	H157    19.8396     0.9174     9.5019	H	1	noname	0.0394
324	H158     0.5028   -12.3298    -8.7502	H	1	noname	0.0394
325	H159    -0.7343   -11.0781    -8.5877	H	1	noname	0.0394
326	H160    -0.5934   -12.3795    -7.3885	H	1	noname	0.0394
327	H161     7.7815    -0.2648     0.1769	H	1	noname	0.0435
328	H162     7.4338     2.4939    -5.3878	H	1	noname	0.0435
329	H163     8.7738    -1.4033    -0.6977	H	1	noname	0.0435
330	H164     8.1087     3.0072    -3.8873	H	1	noname	0.0435
331	H165     6.6016    -7.0496     1.8938	H	1	noname	0.0435
332	H166     6.4835    -0.4014    -8.1368	H	1	noname	0.0435
333	H167     6.6705    -1.8284    -9.0965	H	1	noname	0.0435
334	H168     7.9908    -8.0964     1.9181	H	1	noname	0.0435
335	H169    16.8601     1.8756     0.2728	H	1	noname	0.0435
336	H170    17.1395     1.8532     1.9874	H	1	noname	0.0435
337	H171     8.1089   -11.6889    -7.8094	H	1	noname	0.0435
338	H172     9.5762   -10.8476    -7.4397	H	1	noname	0.0435
339	H173    13.0302    -0.3784     7.5195	H	1	noname	0.0435
340	H174    13.7677     1.1424     7.8245	H	1	noname	0.0435
341	H175     2.5757   -10.2295    -2.6060	H	1	noname	0.0435
342	H176     2.8172   -11.7743    -3.4473	H	1	noname	0.0435
343	H177     9.7275     1.0734     0.6491	H	1	noname	0.0279
344	H178    10.7214    -0.1186     0.2457	H	1	noname	0.0279
345	H179     9.6781     1.7198    -6.0789	H	1	noname	0.0279
346	H180    10.2848     1.9727    -4.4774	H	1	noname	0.0279
347	H181     6.4233    -7.2778    -0.3325	H	1	noname	0.0279
348	H182     7.9753    -6.5385    -0.5725	H	1	noname	0.0279
349	H183     6.1472    -3.3234    -7.3545	H	1	noname	0.0279
350	H184     6.1859    -2.0554    -6.1159	H	1	noname	0.0279
351	H185    17.0516    -0.9197     1.7217	H	1	noname	0.0279
352	H186    18.4721     0.0836     1.7227	H	1	noname	0.0279
353	H187     7.4227    -9.9971    -9.1159	H	1	noname	0.0279
354	H188     7.4470    -8.8624    -7.7973	H	1	noname	0.0279
355	H189    11.9802     0.8129     5.4392	H	1	noname	0.0279
356	H190    12.6620     2.2950     6.1555	H	1	noname	0.0279
357	H191     4.8028   -12.2153    -2.3861	H	1	noname	0.0279
358	H192     5.2365   -10.5305    -2.1018	H	1	noname	0.0279
359	H193     8.7376     0.8704    -1.8442	H	1	noname	0.0264
360	H194     9.2108     4.0962    -6.4342	H	1	noname	0.0264
361	H195     9.8126     4.4514    -4.8096	H	1	noname	0.0264
362	H196    10.3461     0.4128    -2.2175	H	1	noname	0.0264
363	H197     4.2212    -2.0291    -8.4411	H	1	noname	0.0264
364	H198     4.2910    -0.8498    -7.1132	H	1	noname	0.0264
365	H199     7.9573    -8.6093    -1.7552	H	1	noname	0.0264
366	H200     9.1295    -8.7281    -0.4368	H	1	noname	0.0264
367	H201    17.1410    -1.0253    -0.8133	H	1	noname	0.0264
368	H202    18.5124     0.0744    -0.7975	H	1	noname	0.0264
369	H203     9.8344    -9.5072    -9.6122	H	1	noname	0.0264
370	H204     9.8842    -8.3765    -8.2491	H	1	noname	0.0264
371	H205    10.4512     2.2019     7.0575	H	1	noname	0.0264
372	H206    11.5122     1.7316     8.3691	H	1	noname	0.0264
373	H207     3.1722   -12.1127    -0.5008	H	1	noname	0.0264
374	H208     4.8491   -11.7457    -0.0331	H	1	noname	0.0264
375	H209    10.7266    -2.4761    -2.2257	H	1	noname	0.0449
376	H210    11.9020    -2.4986    -3.5583	H	1	noname	0.0449
377	H211    12.1183    -5.0860    -2.7722	H	1	noname	0.0449
378	H212    13.0782    -3.7802    -2.2759	H	1	noname	0.0449
379	H213     9.9076    -4.6832    -5.4956	H	1	noname	0.0436
380	H214    10.4638    -5.4170    -4.0283	H	1	noname	0.0436
381	H215    12.5499    -6.3149    -0.2446	H	1	noname	0.0436
382	H216    13.8159    -5.2924    -0.8237	H	1	noname	0.0436
383	H217    12.4589    -5.0441     1.8126	H	1	noname	0.0293
384	H218     7.7030    -4.1410    -4.2121	H	1	noname	0.0293
385	H219     8.4028    -4.9988    -2.8065	H	1	noname	0.0293
386	H220    14.0283    -5.6572     1.5934	H	1	noname	0.0293
387	H221     8.3741    -6.3841    -5.5084	H	1	noname	0.0436
388	H222     8.4405    -7.0060    -3.8289	H	1	noname	0.0436
389	H223    12.9373    -2.7918     1.3544	H	1	noname	0.0436
390	H224    14.5897    -3.2045     0.8742	H	1	noname	0.0436
391	H225    11.4544     4.9373    -6.6822	H	1	noname	0.0230
392	H226    11.5415     3.1936    -7.0182	H	1	noname	0.0230
393	H227    12.0762     3.8376    -5.4423	H	1	noname	0.0230
394	H228     9.6894     2.9418    -2.3861	H	1	noname	0.0230
395	H229     9.7437     2.8734    -0.6323	H	1	noname	0.0230
396	H230    11.1469     2.4779    -1.5583	H	1	noname	0.0230
397	H231     7.9013   -10.8045    -0.6885	H	1	noname	0.0230
398	H232     6.3562    -9.9513    -0.4589	H	1	noname	0.0230
399	H233     7.5235   -10.0545     0.8809	H	1	noname	0.0230
400	H234     2.4526    -2.4264    -6.7870	H	1	noname	0.0230
401	H235     3.5898    -3.7949    -6.8365	H	1	noname	0.0230
402	H236     3.6749    -2.6146    -5.5069	H	1	noname	0.0230
403	H237     9.6888    -7.1948   -10.3665	H	1	noname	0.0230
404	H238     8.1815    -8.0650   -10.7396	H	1	noname	0.0230
405	H239     8.2393    -6.9333    -9.3669	H	1	noname	0.0230
406	H240    19.1722    -2.2334    -1.1708	H	1	noname	0.0230
407	H241    18.4182    -2.7233     0.3654	H	1	noname	0.0230
408	H242    19.8321    -1.6420     0.3729	H	1	noname	0.0230
409	H243     3.2478   -10.2799     1.1200	H	1	noname	0.0230
410	H244     2.6658    -9.6674    -0.4466	H	1	noname	0.0230
411	H245     4.3413    -9.3527     0.0651	H	1	noname	0.0230
412	H246     9.5482     0.3146     8.4117	H	1	noname	0.0230
413	H247     9.8986    -0.2622     6.7647	H	1	noname	0.0230
414	H248    11.0167    -0.6407     8.0969	H	1	noname	0.0230
415	H249     5.9368    -4.6801    -4.5416	H	1	noname	0.0399
416	H250     4.7610    -5.8842    -3.9620	H	1	noname	0.0399
417	H251     5.1074    -5.7446    -5.7023	H	1	noname	0.0399
418	H252    14.3242    -5.1769     3.4349	H	1	noname	0.0399
419	H253    13.8956    -4.0812     4.7706	H	1	noname	0.0399
420	H254    15.5588    -4.1039     4.1368	H	1	noname	0.0399
@<TRIPOS>BOND
1	1	33	1
2	1	36	1
3	1	105	1
4	2	34	1
5	2	35	1
6	2	106	1
7	3	39	1
8	3	40	1
9	3	107	1
10	4	37	1
11	4	38	1
12	4	108	1
13	5	41	1
14	5	44	1
15	5	109	1
16	6	42	1
17	6	43	1
18	6	110	1
19	7	47	1
20	7	48	1
21	7	111	1
22	8	45	1
23	8	46	1
24	8	112	1
25	9	49	1
26	9	114	1
27	9	122	1
28	10	50	1
29	10	113	1
30	10	121	1
31	11	52	1
32	11	116	1
33	11	124	1
34	12	51	1
35	12	115	1
36	12	123	1
37	13	53	1
38	13	118	1
39	13	125	1
40	14	54	1
41	14	117	1
42	14	126	1
43	15	56	1
44	15	119	1
45	15	127	1
46	16	55	1
47	16	120	1
48	16	128	1
49	17	122	2
50	17	124	1
51	18	121	2
52	18	123	1
53	19	125	2
54	19	128	1
55	20	126	2
56	20	127	1
57	21	124	2
58	21	137	1
59	22	123	2
60	22	138	1
61	23	122	1
62	23	137	2
63	24	121	1
64	24	138	2
65	25	128	2
66	25	139	1
67	26	127	2
68	26	140	1
69	27	125	1
70	27	139	2
71	28	126	1
72	28	140	2
73	29	138	1
74	29	150	1
75	29	151	1
76	30	137	1
77	30	149	1
78	30	152	1
79	31	139	1
80	31	156	1
81	31	166	1
82	32	140	1
83	32	155	1
84	32	165	1
85	33	59	1
86	33	77	1
87	33	78	1
88	34	58	1
89	34	73	1
90	34	76	1
91	35	57	1
92	35	74	1
93	35	75	1
94	36	60	1
95	36	79	1
96	36	80	1
97	37	62	1
98	37	83	1
99	37	84	1
100	38	61	1
101	38	81	1
102	38	82	1
103	39	63	1
104	39	85	1
105	39	86	1
106	40	64	1
107	40	87	1
108	40	88	1
109	41	65	1
110	41	91	1
111	41	92	1
112	42	67	1
113	42	93	1
114	42	94	1
115	43	68	1
116	43	95	1
117	43	96	1
118	44	66	1
119	44	89	1
120	44	90	1
121	45	69	1
122	45	98	1
123	45	99	1
124	46	70	1
125	46	97	1
126	46	104	1
127	47	71	1
128	47	100	1
129	47	101	1
130	48	72	1
131	48	102	1
132	48	103	1
133	49	59	1
134	49	60	1
135	49	168	1
136	50	57	1
137	50	58	1
138	50	167	1
139	51	61	1
140	51	62	1
141	51	170	1
142	52	63	1
143	52	64	1
144	52	169	1
145	53	67	1
146	53	68	1
147	53	171	1
148	54	65	1
149	54	66	1
150	54	172	1
151	55	71	1
152	55	72	1
153	55	173	1
154	56	69	1
155	56	70	1
156	56	174	1
157	57	181	1
158	57	182	1
159	58	179	1
160	58	180	1
161	59	177	1
162	59	178	1
163	60	175	1
164	60	176	1
165	61	183	1
166	61	189	1
167	62	186	1
168	62	187	1
169	63	184	1
170	63	185	1
171	64	188	1
172	64	190	1
173	65	193	1
174	65	194	1
175	66	191	1
176	66	192	1
177	67	195	1
178	67	196	1
179	68	197	1
180	68	198	1
181	69	199	1
182	69	200	1
183	70	201	1
184	70	202	1
185	71	203	1
186	71	204	1
187	72	205	1
188	72	206	1
189	73	207	1
190	73	208	1
191	73	209	1
192	74	216	1
193	74	217	1
194	74	218	1
195	75	213	1
196	75	214	1
197	75	215	1
198	76	210	1
199	76	211	1
200	76	212	1
201	77	219	1
202	77	229	1
203	77	230	1
204	78	226	1
205	78	227	1
206	78	228	1
207	79	223	1
208	79	224	1
209	79	225	1
210	80	220	1
211	80	221	1
212	80	222	1
213	81	240	1
214	81	241	1
215	81	242	1
216	82	237	1
217	82	238	1
218	82	239	1
219	83	234	1
220	83	235	1
221	83	236	1
222	84	232	1
223	84	233	1
224	84	254	1
225	85	251	1
226	85	252	1
227	85	253	1
228	86	248	1
229	86	249	1
230	86	250	1
231	87	231	1
232	87	246	1
233	87	247	1
234	88	243	1
235	88	244	1
236	88	245	1
237	89	267	1
238	89	268	1
239	89	269	1
240	90	270	1
241	90	271	1
242	90	272	1
243	91	273	1
244	91	274	1
245	91	275	1
246	92	276	1
247	92	277	1
248	92	278	1
249	93	255	1
250	93	256	1
251	93	257	1
252	94	258	1
253	94	259	1
254	94	266	1
255	95	263	1
256	95	264	1
257	95	265	1
258	96	260	1
259	96	261	1
260	96	262	1
261	97	279	1
262	97	301	1
263	97	302	1
264	98	295	1
265	98	296	1
266	98	297	1
267	99	298	1
268	99	299	1
269	99	300	1
270	100	291	1
271	100	292	1
272	100	293	1
273	101	280	1
274	101	289	1
275	101	290	1
276	102	285	1
277	102	286	1
278	102	287	1
279	103	282	1
280	103	283	1
281	103	284	1
282	104	281	1
283	104	288	1
284	104	294	1
285	105	303	1
286	105	304	1
287	105	305	1
288	106	306	1
289	106	307	1
290	106	308	1
291	107	310	1
292	107	311	1
293	107	312	1
294	108	309	1
295	108	313	1
296	108	314	1
297	109	315	1
298	109	319	1
299	109	320	1
300	110	316	1
301	110	317	1
302	110	318	1
303	111	321	1
304	111	322	1
305	111	323	1
306	112	324	1
307	112	325	1
308	112	326	1
309	113	129	1
310	113	328	1
311	113	330	1
312	114	130	1
313	114	327	1
314	114	329	1
315	115	131	1
316	115	332	1
317	115	333	1
318	116	132	1
319	116	331	1
320	116	334	1
321	117	133	1
322	117	337	1
323	117	338	1
324	118	134	1
325	118	335	1
326	118	336	1
327	119	136	1
328	119	341	1
329	119	342	1
330	120	135	1
331	120	339	1
332	120	340	1
333	129	142	1
334	129	345	1
335	129	346	1
336	130	141	1
337	130	343	1
338	130	344	1
339	131	144	1
340	131	349	1
341	131	350	1
342	132	143	1
343	132	347	1
344	132	348	1
345	133	146	1
346	133	353	1
347	133	354	1
348	134	145	1
349	134	351	1
350	134	352	1
351	135	147	1
352	135	355	1
353	135	356	1
354	136	148	1
355	136	357	1
356	136	358	1
357	141	158	1
358	141	359	1
359	141	362	1
360	142	157	1
361	142	360	1
362	142	361	1
363	143	160	1
364	143	365	1
365	143	366	1
366	144	159	1
367	144	363	1
368	144	364	1
369	145	162	1
370	145	367	1
371	145	368	1
372	146	161	1
373	146	369	1
374	146	370	1
375	147	164	1
376	147	371	1
377	147	372	1
378	148	163	1
379	148	373	1
380	148	374	1
381	149	150	1
382	149	377	1
383	149	378	1
384	150	375	1
385	150	376	1
386	151	154	1
387	151	379	1
388	151	380	1
389	152	153	1
390	152	381	1
391	152	382	1
392	153	156	1
393	153	383	1
394	153	386	1
395	154	155	1
396	154	384	1
397	154	385	1
398	155	387	1
399	155	388	1
400	156	389	1
401	156	390	1
402	157	391	1
403	157	392	1
404	157	393	1
405	158	394	1
406	158	395	1
407	158	396	1
408	159	400	1
409	159	401	1
410	159	402	1
411	160	397	1
412	160	398	1
413	160	399	1
414	161	403	1
415	161	404	1
416	161	405	1
417	162	406	1
418	162	407	1
419	162	408	1
420	163	409	1
421	163	410	1
422	163	411	1
423	164	412	1
424	164	413	1
425	164	414	1
426	165	415	1
427	165	416	1
428	165	417	1
429	166	418	1
430	166	419	1
431	166	420	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
