@<TRIPOS>MOLECULE
118984441
580 585 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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220	C112   -24.1539    16.9222    50.7439	C.3	1	noname	0.0880
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225	C117   -21.6695    16.9517    51.6161	C.3	1	noname	-0.0451
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231	C123   -13.2547    30.1226    50.3917	C.2	1	noname	0.0142
232	C124   -18.4270    28.5708    46.2862	C.2	1	noname	0.0495
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234	C126   -25.6775    20.3868    50.2418	C.3	1	noname	0.0933
235	C127   -39.2632   -25.4583    59.8315	C.3	1	noname	0.0153
236	C128   -25.1861    22.3424    46.9446	C.3	1	noname	0.0878
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285	C177   -40.9973   -32.3283    61.3927	C.2	1	noname	-0.0566
286	C178   -42.5976   -32.0274    63.2027	C.2	1	noname	-0.0566
287	C179   -40.6834   -33.6082    61.8884	C.2	1	noname	-0.0604
288	C180   -42.2806   -33.3052    63.6969	C.2	1	noname	-0.0604
289	C181   -41.3214   -34.0950    63.0422	C.2	1	noname	-0.0616
290	H1   -30.9212    -8.5317    60.0196	H	1	noname	0.0566
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449	H160   -37.1221   -21.2205    55.4802	H	1	noname	0.0234
450	H161   -37.9851   -20.7422    56.9616	H	1	noname	0.0234
451	H162   -37.3802   -22.4066    56.7820	H	1	noname	0.0234
452	H163   -27.1514     4.9870    52.0566	H	1	noname	0.0373
453	H164   -25.7350     5.6556    52.7644	H	1	noname	0.0373
454	H165   -17.5004    30.2534    45.4198	H	1	noname	0.0571
455	H166   -11.3983    20.4008    44.7347	H	1	noname	0.1271
456	H167   -11.4371    18.9355    43.9175	H	1	noname	0.1271
457	H168   -23.7657    16.6948    49.7462	H	1	noname	0.0566
458	H169   -23.4710    16.8363    52.8056	H	1	noname	0.0290
459	H170   -23.0910    15.4122    51.8206	H	1	noname	0.0290
460	H171   -20.8136    28.1717    47.4137	H	1	noname	0.0566
461	H172   -40.4045   -26.2818    58.1620	H	1	noname	0.0570
462	H173   -34.3121     5.3103    54.7586	H	1	noname	0.1306
463	H174   -15.5055    28.3520    46.2091	H	1	noname	0.1319
464	H175   -41.4980   -23.7320    58.4793	H	1	noname	0.1319
465	H176   -23.0133    28.6143    46.1439	H	1	noname	0.0290
466	H177   -22.0547    29.2766    44.8618	H	1	noname	0.0290
467	H178   -24.2509    22.3570    52.1496	H	1	noname	0.1319
468	H179   -21.6189    18.0395    51.5702	H	1	noname	0.0298
469	H180   -20.5113    21.9330    55.6877	H	1	noname	0.0234
470	H181   -22.8369    21.8286    56.0653	H	1	noname	0.0234
471	H182   -24.0403    22.2294    54.8165	H	1	noname	0.0234
472	H183   -23.1582    20.6852    54.7395	H	1	noname	0.0234
473	H184   -20.5228    20.8078    54.3086	H	1	noname	0.0234
474	H185   -19.8099    22.4288    54.1287	H	1	noname	0.0234
475	H186   -21.2182    31.0829    46.3674	H	1	noname	0.0298
476	H187   -26.6498     9.3163    57.5079	H	1	noname	0.0296
477	H188   -25.4452     8.1406    56.9864	H	1	noname	0.0296
478	H189   -32.0668    -4.8596    68.9723	H	1	noname	0.1267
479	H190   -31.5849    -6.3423    68.6921	H	1	noname	0.1267
480	H191   -19.7517    29.4211    45.0539	H	1	noname	0.1318
481	H192   -24.9393    20.9024    50.8597	H	1	noname	0.0570
482	H193   -17.9014    28.6431    43.6062	H	1	noname	0.0382
483	H194   -16.9099    27.4306    44.4013	H	1	noname	0.0382
484	H195   -39.9751   -15.8453    64.6576	H	1	noname	0.1271
485	H196   -40.7053   -14.3685    64.9701	H	1	noname	0.1271
486	H197   -27.1843    11.0567    55.8995	H	1	noname	0.1318
487	H198   -39.5022   -24.9566    60.7692	H	1	noname	0.0354
488	H199   -38.5315   -24.8053    59.3558	H	1	noname	0.0354
489	H200   -24.2040    18.7728    51.6539	H	1	noname	0.1318
490	H201   -25.9530    23.0740    47.2183	H	1	noname	0.0566
491	H202   -23.7728    -4.0818    57.5506	H	1	noname	0.2213
492	H203   -34.0200    -4.4941    68.5578	H	1	noname	0.1898
493	H204   -27.4559    14.5004    50.4539	H	1	noname	0.0571
494	H205   -26.5547    20.7700    46.3380	H	1	noname	0.0287
495	H206   -25.0197    20.6783    45.5662	H	1	noname	0.0287
496	H207   -27.5109    13.0097    54.5663	H	1	noname	0.0590
497	H208   -18.8750    23.7843    50.3668	H	1	noname	0.2101
498	H209   -16.1877    17.8745    44.7554	H	1	noname	0.2213
499	H210   -19.7834    16.7917    52.6467	H	1	noname	0.0233
500	H211   -20.0708    16.6385    50.2026	H	1	noname	0.0233
501	H212   -21.6995    16.6207    49.4849	H	1	noname	0.0233
502	H213   -21.1310    15.2280    50.4365	H	1	noname	0.0233
503	H214   -21.1996    16.9041    53.7190	H	1	noname	0.0233
504	H215   -20.8560    15.3865    52.8546	H	1	noname	0.0233
505	H216   -24.9933    11.1316    56.8828	H	1	noname	0.0380
506	H217   -23.8259     9.9182    56.4591	H	1	noname	0.0380
507	H218   -24.6378    14.5025    50.0055	H	1	noname	0.1319
508	H219   -27.6562    19.4993    50.5566	H	1	noname	0.0354
509	H220   -26.6627    19.6024    51.9557	H	1	noname	0.0354
510	H221   -26.7629    21.3453    48.7542	H	1	noname	0.1319
511	H222   -23.4012    32.2809    46.5598	H	1	noname	0.0233
512	H223   -24.2627    30.7377    46.3485	H	1	noname	0.0233
513	H224   -23.2952    31.4071    45.0127	H	1	noname	0.0233
514	H225   -22.2763    31.4679    48.5510	H	1	noname	0.0233
515	H226   -23.1567    29.9277    48.4065	H	1	noname	0.0233
516	H227   -21.3815    29.9292    48.5369	H	1	noname	0.0233
517	H228   -27.2093    22.7038    44.9177	H	1	noname	0.0268
518	H229   -25.6139    22.7266    44.1606	H	1	noname	0.0268
519	H230   -13.0391    27.9642    50.2577	H	1	noname	0.0808
520	H231   -14.8129    21.5154    43.0424	H	1	noname	0.0343
521	H232   -16.0408    22.1602    44.1581	H	1	noname	0.0343
522	H233   -14.5953    21.3442    44.8007	H	1	noname	0.0343
523	H234   -24.6958    25.7573    50.7657	H	1	noname	0.0584
524	H235   -28.5194    12.9474    51.9143	H	1	noname	0.1319
525	H236   -23.5397    22.5523    45.6931	H	1	noname	0.1318
526	H237   -27.2634    12.0913    49.8355	H	1	noname	0.0382
527	H238   -25.5028    12.2489    49.8855	H	1	noname	0.0382
528	H239   -42.8136   -26.2715    58.0157	H	1	noname	0.1319
529	H240   -22.6097    26.5487    47.0887	H	1	noname	0.1316
530	H241   -44.4299   -25.8958    60.3443	H	1	noname	0.0571
531	H242   -27.6242    20.4431    44.0404	H	1	noname	0.0279
532	H243   -25.9924    20.3720    43.3416	H	1	noname	0.0279
533	H244   -22.6096    24.7644    44.9222	H	1	noname	0.0529
534	H245   -21.5971    24.1282    46.0899	H	1	noname	0.0529
535	H246   -29.8944    11.5509    53.3433	H	1	noname	0.0585
536	H247   -29.5665    11.7407    55.0771	H	1	noname	0.0585
537	H248   -40.4846   -15.6698    55.5537	H	1	noname	0.2213
538	H249   -11.7914    28.2105    52.4065	H	1	noname	0.1531
539	H250   -11.6971    30.6128    53.0812	H	1	noname	0.1013
540	H251   -26.9820    24.9178    51.5591	H	1	noname	0.0585
541	H252   -25.9316    25.6579    52.8127	H	1	noname	0.0585
542	H253   -46.1996   -26.9455    58.9177	H	1	noname	0.0382
543	H254   -44.9890   -27.2169    57.6897	H	1	noname	0.0382
544	H255   -28.1412    22.3771    42.5742	H	1	noname	0.0425
545	H256   -26.4919    22.3132    41.9091	H	1	noname	0.0425
546	H257   -39.3540   -28.2908    58.8895	H	1	noname	0.0808
547	H258   -36.1632     6.2830    54.5047	H	1	noname	0.1267
548	H259   -37.4951     5.6076    55.0330	H	1	noname	0.1267
549	H260   -26.0794    24.3027    49.5976	H	1	noname	0.1192
550	H261   -25.4323    22.9701    50.3663	H	1	noname	0.1192
551	H262   -24.2689     3.2015    50.7032	H	1	noname	0.2213
552	H263   -36.0902     2.6117    55.4500	H	1	noname	0.1898
553	H264   -28.4618    22.3876    49.9375	H	1	noname	0.0808
554	H265   -16.3112    30.9014    43.4748	H	1	noname	0.1271
555	H266   -14.8307    30.5278    42.7769	H	1	noname	0.1271
556	H267   -37.5843   -29.6929    59.9564	H	1	noname	0.1531
557	H268   -43.1932   -27.1734    61.8148	H	1	noname	0.1319
558	H269   -36.2435   -28.3254    61.5579	H	1	noname	0.1013
559	H270   -44.1377   -29.6916    62.3765	H	1	noname	0.0581
560	H271   -22.6293    11.1468    60.3208	H	1	noname	0.0343
561	H272   -23.2782    12.2308    59.0670	H	1	noname	0.0343
562	H273   -22.0240    11.0385    58.6505	H	1	noname	0.0343
563	H274   -31.0595    13.3228    54.2857	H	1	noname	0.2101
564	H275   -29.3324    24.0242    51.6169	H	1	noname	0.1531
565	H276   -29.0422    23.1277    53.9237	H	1	noname	0.1013
566	H277   -28.0577    21.1701    40.5189	H	1	noname	0.1184
567	H278   -28.4918    20.1584    41.7731	H	1	noname	0.1184
568	H279   -25.2995    23.5508    53.4479	H	1	noname	0.2101
569	H280   -42.5194   -30.2615    60.4354	H	1	noname	0.0337
570	H281   -41.2524   -29.6720    61.3544	H	1	noname	0.0337
571	H282   -28.2083    14.0645    48.2180	H	1	noname	0.1271
572	H283   -27.3854    14.0898    46.7551	H	1	noname	0.1271
573	H284   -46.0453   -24.3078    59.6494	H	1	noname	0.1271
574	H285   -46.1150   -23.3232    58.2917	H	1	noname	0.1271
575	H286   -40.5109   -32.0062    60.5490	H	1	noname	0.0625
576	H287   -43.3040   -31.4885    63.7071	H	1	noname	0.0625
577	H288   -43.1443   -27.5803    65.1490	H	1	noname	0.2213
578	H289   -39.9886   -34.1856    61.4097	H	1	noname	0.0622
579	H290   -42.7488   -33.6588    64.5344	H	1	noname	0.0622
580	H291   -41.0893   -35.0221    63.4047	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	198	1
2	1	258	1
3	2	247	1
4	2	279	1
5	3	123	2
6	4	124	2
7	5	125	2
8	6	129	2
9	7	134	2
10	8	135	2
11	9	142	2
12	10	149	2
13	11	154	2
14	12	157	2
15	13	161	2
16	14	162	2
17	15	174	2
18	16	175	2
19	17	187	2
20	18	189	2
21	19	191	2
22	20	194	2
23	21	202	1
24	21	491	1
25	22	199	2
26	23	208	1
27	23	497	1
28	24	209	1
29	24	498	1
30	25	202	2
31	26	206	2
32	27	209	2
33	28	211	2
34	29	212	2
35	30	213	2
36	31	219	2
37	32	226	1
38	32	537	1
39	33	226	2
40	34	232	2
41	35	237	2
42	36	249	1
43	36	551	1
44	37	239	2
45	38	241	2
46	39	243	2
47	40	244	2
48	41	248	2
49	42	249	2
50	43	255	2
51	44	259	2
52	45	266	1
53	45	563	1
54	46	265	2
55	47	270	1
56	47	568	1
57	48	267	2
58	49	274	2
59	50	275	2
60	51	280	2
61	52	283	1
62	52	577	1
63	53	283	2
64	112	54	1
65	54	123	1
66	54	309	1
67	110	55	1
68	55	124	1
69	55	310	1
70	109	56	1
71	56	134	1
72	56	312	1
73	113	57	1
74	57	125	1
75	57	315	1
76	118	58	1
77	58	129	1
78	58	320	1
79	116	59	1
80	59	157	1
81	59	329	1
82	133	60	1
83	60	135	1
84	60	342	1
85	122	61	1
86	61	154	1
87	61	345	1
88	136	62	1
89	62	149	1
90	62	355	1
91	63	142	1
92	151	63	1
93	63	362	1
94	143	64	1
95	64	162	1
96	64	368	1
97	148	65	1
98	65	175	1
99	65	381	1
100	66	161	1
101	171	66	1
102	66	389	1
103	150	67	1
104	67	187	1
105	67	390	1
106	68	168	1
107	68	170	1
108	68	391	1
109	69	153	1
110	69	205	1
111	69	402	1
112	70	174	1
113	184	70	1
114	70	413	1
115	169	71	1
116	71	194	1
117	71	414	1
118	72	163	1
119	72	418	1
120	72	419	1
121	73	166	1
122	73	421	1
123	73	422	1
124	74	189	1
125	195	74	1
126	74	431	1
127	192	75	1
128	75	199	1
129	75	434	1
130	188	76	1
131	76	211	1
132	76	438	1
133	190	77	1
134	77	219	1
135	77	444	1
136	78	191	1
137	78	455	1
138	78	456	1
139	79	201	1
140	79	253	1
141	79	462	1
142	80	213	1
143	218	80	1
144	80	463	1
145	81	212	1
146	223	81	1
147	81	464	1
148	204	82	1
149	82	239	1
150	82	467	1
151	83	205	1
152	83	478	1
153	83	479	1
154	222	84	1
155	84	232	1
156	84	480	1
157	85	206	1
158	85	484	1
159	85	485	1
160	216	86	1
161	86	248	1
162	86	486	1
163	220	87	1
164	87	241	1
165	87	489	1
166	88	205	2
167	88	492	1
168	89	237	1
169	238	89	1
170	89	507	1
171	234	90	1
172	90	255	1
173	90	510	1
174	242	91	1
175	91	259	1
176	91	524	1
177	236	92	1
178	92	267	1
179	92	525	1
180	93	231	1
181	93	269	2
182	94	244	1
183	262	94	1
184	94	528	1
185	95	243	1
186	95	264	1
187	95	529	1
188	96	254	1
189	96	269	1
190	96	538	1
191	97	253	1
192	97	547	1
193	97	548	1
194	257	98	1
195	98	549	1
196	98	550	1
197	99	260	1
198	99	277	2
199	100	253	2
200	100	552	1
201	101	265	1
202	101	554	1
203	101	555	1
204	102	273	1
205	102	277	1
206	102	556	1
207	103	274	1
208	278	103	1
209	103	557	1
210	104	268	1
211	104	281	2
212	105	276	1
213	105	281	1
214	105	564	1
215	106	272	1
216	106	566	1
217	106	567	1
218	107	275	1
219	107	571	1
220	107	572	1
221	108	280	1
222	108	573	1
223	108	574	1
224	109	111	1
225	109	123	1
226	109	290	1
227	110	117	1
228	110	125	1
229	110	291	1
230	111	115	1
231	111	292	1
232	111	293	1
233	112	120	1
234	112	124	1
235	112	294	1
236	113	119	1
237	113	129	1
238	113	295	1
239	114	116	1
240	114	130	1
241	114	138	1
242	114	296	1
243	115	139	1
244	115	140	1
245	115	297	1
246	116	135	1
247	116	298	1
248	117	127	1
249	117	299	1
250	117	300	1
251	118	121	1
252	118	142	1
253	118	301	1
254	119	128	1
255	119	302	1
256	119	303	1
257	120	132	1
258	120	304	1
259	120	305	1
260	121	126	1
261	121	306	1
262	121	307	1
263	122	131	1
264	122	134	1
265	122	308	1
266	126	155	1
267	126	156	1
268	126	311	1
269	127	141	1
270	127	313	1
271	127	314	1
272	128	144	1
273	128	316	1
274	128	317	1
275	130	159	1
276	130	318	1
277	130	319	1
278	131	145	1
279	131	321	1
280	131	322	1
281	132	153	1
282	132	323	1
283	132	324	1
284	133	147	1
285	133	149	1
286	133	325	1
287	136	137	1
288	136	161	1
289	136	326	1
290	137	146	1
291	137	327	1
292	137	328	1
293	138	330	1
294	138	331	1
295	138	332	1
296	139	334	1
297	139	335	1
298	139	336	1
299	140	333	1
300	140	337	1
301	140	338	1
302	141	163	1
303	141	339	1
304	141	340	1
305	143	154	1
306	143	158	1
307	143	341	1
308	144	166	1
309	144	343	1
310	144	344	1
311	145	160	1
312	145	168	2
313	146	172	1
314	146	173	1
315	146	346	1
316	147	167	1
317	147	347	1
318	147	348	1
319	148	152	1
320	148	162	1
321	148	349	1
322	150	157	1
323	150	165	1
324	150	350	1
325	151	164	1
326	151	174	1
327	151	351	1
328	152	178	1
329	152	179	1
330	152	352	1
331	153	353	1
332	153	354	1
333	155	356	1
334	155	357	1
335	155	358	1
336	156	359	1
337	156	360	1
338	156	361	1
339	158	176	1
340	158	363	1
341	158	364	1
342	159	365	1
343	159	366	1
344	159	367	1
345	160	170	1
346	160	182	2
347	163	369	1
348	163	370	1
349	164	180	1
350	164	371	1
351	164	372	1
352	165	181	1
353	165	373	1
354	165	374	1
355	166	375	1
356	166	376	1
357	167	191	1
358	167	377	1
359	167	378	1
360	168	379	1
361	169	175	1
362	169	177	1
363	169	380	1
364	170	186	2
365	171	183	1
366	171	189	1
367	171	382	1
368	172	383	1
369	172	384	1
370	172	388	1
371	173	385	1
372	173	386	1
373	173	387	1
374	176	202	1
375	176	392	1
376	176	393	1
377	177	185	1
378	177	394	1
379	177	395	1
380	178	397	1
381	178	398	1
382	178	400	1
383	179	396	1
384	179	399	1
385	179	401	1
386	180	206	1
387	180	403	1
388	180	404	1
389	181	209	1
390	181	405	1
391	181	406	1
392	182	193	1
393	182	407	1
394	183	198	1
395	183	408	1
396	183	409	1
397	184	199	1
398	184	200	1
399	184	410	1
400	185	201	1
401	185	411	1
402	185	412	1
403	186	197	1
404	186	415	1
405	187	188	1
406	188	208	1
407	188	416	1
408	190	194	1
409	190	203	1
410	190	417	1
411	192	196	1
412	192	212	1
413	192	420	1
414	193	197	2
415	193	423	1
416	195	210	1
417	195	213	1
418	195	424	1
419	196	214	1
420	196	215	1
421	196	425	1
422	197	426	1
423	198	427	1
424	198	428	1
425	200	226	1
426	200	429	1
427	200	430	1
428	201	432	1
429	201	433	1
430	203	217	1
431	203	435	1
432	203	436	1
433	204	207	1
434	204	211	1
435	204	437	1
436	207	227	1
437	207	228	1
438	207	439	1
439	208	440	1
440	208	441	1
441	210	231	1
442	210	442	1
443	210	443	1
444	214	449	1
445	214	450	1
446	214	451	1
447	215	446	1
448	215	447	1
449	215	448	1
450	216	219	1
451	216	230	1
452	216	445	1
453	217	249	1
454	217	452	1
455	217	453	1
456	218	232	1
457	218	233	1
458	218	454	1
459	220	221	1
460	220	237	1
461	220	457	1
462	221	225	1
463	221	458	1
464	221	459	1
465	222	224	1
466	222	243	1
467	222	460	1
468	223	235	1
469	223	244	1
470	223	461	1
471	224	229	1
472	224	465	1
473	224	466	1
474	225	245	1
475	225	246	1
476	225	468	1
477	227	470	1
478	227	471	1
479	227	472	1
480	228	469	1
481	228	473	1
482	228	474	1
483	229	251	1
484	229	252	1
485	229	475	1
486	230	247	1
487	230	476	1
488	230	477	1
489	231	254	2
490	233	265	1
491	233	482	1
492	233	483	1
493	234	241	1
494	234	250	1
495	234	481	1
496	235	260	1
497	235	487	1
498	235	488	1
499	236	240	1
500	236	255	1
501	236	490	1
502	238	259	1
503	238	261	1
504	238	493	1
505	239	257	1
506	240	256	1
507	240	494	1
508	240	495	1
509	242	248	1
510	242	266	1
511	242	496	1
512	245	499	1
513	245	503	1
514	245	504	1
515	246	500	1
516	246	501	1
517	246	502	1
518	247	505	1
519	247	506	1
520	250	268	1
521	250	508	1
522	250	509	1
523	251	511	1
524	251	512	1
525	251	513	1
526	252	514	1
527	252	515	1
528	252	516	1
529	254	519	1
530	256	263	1
531	256	517	1
532	256	518	1
533	257	270	1
534	257	523	1
535	258	520	1
536	258	521	1
537	258	522	1
538	260	273	2
539	261	275	1
540	261	526	1
541	261	527	1
542	262	271	1
543	262	274	1
544	262	530	1
545	263	272	1
546	263	531	1
547	263	532	1
548	264	267	1
549	264	533	1
550	264	534	1
551	266	535	1
552	266	536	1
553	268	276	2
554	269	539	1
555	270	540	1
556	270	541	1
557	271	280	1
558	271	542	1
559	271	543	1
560	272	544	1
561	272	545	1
562	273	546	1
563	276	553	1
564	277	558	1
565	278	282	1
566	278	283	1
567	278	559	1
568	279	560	1
569	279	561	1
570	279	562	1
571	281	565	1
572	282	284	1
573	282	569	1
574	282	570	1
575	284	285	2
576	284	286	1
577	285	287	1
578	285	575	1
579	286	288	2
580	286	576	1
581	287	289	2
582	287	578	1
583	288	289	1
584	288	579	1
585	289	580	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
