@<TRIPOS>MOLECULE
119026029
422 430 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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222	H7   -31.1821    45.3052    35.8451	H	1	noname	0.0280
223	H8   -28.8529    47.5319    30.6553	H	1	noname	0.0569
224	H9    -9.8774    39.1962    39.0168	H	1	noname	0.0568
225	H10   -27.7417    44.8153    29.9469	H	1	noname	0.0321
226	H11   -10.6136    40.8216    41.4263	H	1	noname	0.0288
227	H12    -9.2078    39.7994    41.0915	H	1	noname	0.0288
228	H13   -10.8820    42.8701    39.3915	H	1	noname	0.0436
229	H14    -9.3513    42.9653    38.4738	H	1	noname	0.0436
230	H15    -9.1486    42.5369    41.0682	H	1	noname	0.0280
231	H16    -8.1439    41.5856    39.9486	H	1	noname	0.0280
232	H17    -9.4600    41.9986    35.4492	H	1	noname	0.0569
233	H18   -26.6411    45.6380    28.0570	H	1	noname	0.0267
234	H19   -26.1186    46.5851    29.3957	H	1	noname	0.0267
235	H20   -10.2826    43.8193    36.6209	H	1	noname	0.0321
236	H21   -27.1222    45.8888    32.3325	H	1	noname	0.1319
237	H22   -29.0987    44.8870    27.8727	H	1	noname	0.0234
238	H23   -30.1113    44.8665    29.2974	H	1	noname	0.0234
239	H24   -29.8826    46.3808    28.4269	H	1	noname	0.0234
240	H25   -29.1343    41.5527    33.9453	H	1	noname	0.1319
241	H26   -27.4330    41.1346    31.7382	H	1	noname	0.0575
242	H27   -13.1843    43.1910    35.9196	H	1	noname	0.0267
243	H28   -12.4818    42.7548    37.4602	H	1	noname	0.0267
244	H29   -26.3338    48.0719    27.5698	H	1	noname	0.0230
245	H30   -27.9012    47.4738    27.0577	H	1	noname	0.0230
246	H31   -27.7689    48.4383    28.5269	H	1	noname	0.0230
247	H32   -10.3928    40.9801    33.8674	H	1	noname	0.1318
248	H33   -25.5096    48.5807    33.4184	H	1	noname	0.0569
249	H34   -10.9840    45.1726    34.7871	H	1	noname	0.0234
250	H35   -11.6478    43.7830    33.9273	H	1	noname	0.0234
251	H36    -9.9053    43.9243    34.1666	H	1	noname	0.0234
252	H37   -12.9817    37.7542    39.3411	H	1	noname	0.1319
253	H38   -12.4110    39.6217    37.2402	H	1	noname	0.0575
254	H39   -24.3603    49.2787    31.2825	H	1	noname	0.0338
255	H40   -23.7599    47.6551    31.0671	H	1	noname	0.0338
256	H41   -28.2708    39.2021    33.9113	H	1	noname	0.0410
257	H42   -26.8417    40.2359    33.9021	H	1	noname	0.0410
258	H43   -13.6432    44.7845    37.8202	H	1	noname	0.0230
259	H44   -13.0298    45.5487    36.3489	H	1	noname	0.0230
260	H45   -11.9513    45.2874    37.7241	H	1	noname	0.0230
261	H46   -25.3423    45.7448    32.9279	H	1	noname	0.1319
262	H47   -30.1129    38.5508    29.3277	H	1	noname	0.0569
263	H48   -28.1111    40.6494    29.7009	H	1	noname	0.1319
264	H49   -11.6088    38.3293    35.6178	H	1	noname	0.0410
265	H50   -10.6824    37.8168    37.0251	H	1	noname	0.0410
266	H51   -29.5501    40.7559    27.2945	H	1	noname	0.0321
267	H52   -12.6146    39.4342    32.7098	H	1	noname	0.0529
268	H53   -12.1774    41.0023    32.0898	H	1	noname	0.0529
269	H54   -25.2808    44.8414    35.5364	H	1	noname	0.0569
270	H55   -32.1426    40.3284    28.8912	H	1	noname	0.0267
271	H56   -31.9410    41.4235    27.5359	H	1	noname	0.0267
272	H57   -23.5037    44.1964    37.1024	H	1	noname	0.0318
273	H58   -23.5648    50.6085    33.6274	H	1	noname	0.0792
274	H59   -31.4075    39.7646    25.9569	H	1	noname	0.0234
275	H60   -31.6403    38.5046    27.1734	H	1	noname	0.0234
276	H61   -30.1682    38.5647    26.1969	H	1	noname	0.0234
277	H62   -21.2923    50.7207    34.6374	H	1	noname	0.1522
278	H63   -14.5000    40.2404    38.1182	H	1	noname	0.1316
279	H64   -14.6373    41.2883    33.2059	H	1	noname	0.1316
280	H65   -23.4243    44.3695    33.5450	H	1	noname	0.1319
281	H66   -21.5609    46.5311    31.4395	H	1	noname	0.0629
282	H67   -31.7686    42.9427    29.2011	H	1	noname	0.0230
283	H68   -31.0365    41.8120    30.3318	H	1	noname	0.0230
284	H69   -30.0522    42.5337    29.0368	H	1	noname	0.0230
285	H70   -23.6198    45.9440    38.6985	H	1	noname	0.0234
286	H71   -25.1391    45.9498    37.8139	H	1	noname	0.0234
287	H72   -21.4245    45.4740    37.4362	H	1	noname	0.0234
288	H73   -21.7705    46.4372    35.9911	H	1	noname	0.0234
289	H74   -23.9158    47.1824    37.4820	H	1	noname	0.0234
290	H75   -21.4756    44.6977    35.8539	H	1	noname	0.0234
291	H76   -26.6777    39.6288    28.4850	H	1	noname	0.1319
292	H77   -18.9458    49.2643    34.5470	H	1	noname	0.0642
293	H78   -16.8440    39.5667    36.9546	H	1	noname	0.0529
294	H79   -15.6933    39.6689    35.6307	H	1	noname	0.0529
295	H80   -26.5562    37.4798    26.4799	H	1	noname	0.0590
296	H81   -19.2051    46.1115    31.7944	H	1	noname	0.0622
297	H82   -24.9817    35.5406    35.0024	H	1	noname	0.0410
298	H83   -24.4583    37.0562    34.3297	H	1	noname	0.0410
299	H84   -17.9264    47.3689    33.4052	H	1	noname	0.0623
300	H85   -16.7464    41.4532    31.5674	H	1	noname	0.0571
301	H86   -23.5985    42.0047    32.7421	H	1	noname	0.0575
302	H87   -25.0527    34.9321    32.2147	H	1	noname	0.0575
303	H88   -27.9770    39.2319    25.5716	H	1	noname	0.0585
304	H89   -26.4578    39.2841    24.7060	H	1	noname	0.0585
305	H90   -10.8229    37.6646    33.5280	H	1	noname	0.0410
306	H91    -9.8981    36.4858    32.6501	H	1	noname	0.0410
307	H92   -16.8132    38.8894    33.1301	H	1	noname	0.0382
308	H93   -16.2752    40.3958    33.7041	H	1	noname	0.0382
309	H94   -17.2852    40.3525    29.6455	H	1	noname	0.1319
310	H95   -23.8416    39.9027    33.5703	H	1	noname	0.0410
311	H96   -22.2276    39.9103    32.9015	H	1	noname	0.0410
312	H97   -21.7695    42.8775    32.2906	H	1	noname	0.1319
313	H98   -15.3023    41.6514    34.7298	H	1	noname	0.1318
314	H99   -11.9253    35.1086    32.2016	H	1	noname	0.0575
315	H100   -15.5689    44.1983    35.7507	H	1	noname	0.0566
316	H101   -22.5850    34.9873    33.7994	H	1	noname	0.1319
317	H102   -19.3021    38.7738    28.6915	H	1	noname	0.0566
318	H103   -24.3975    36.6722    26.3901	H	1	noname	0.1319
319	H104   -21.7978    35.4883    30.5304	H	1	noname	0.0569
320	H105   -19.7300    44.5793    33.5625	H	1	noname	0.0590
321	H106   -24.4932    36.2214    30.0440	H	1	noname	0.1319
322	H107   -15.6671    43.1663    32.8764	H	1	noname	0.0293
323	H108   -14.2123    43.5990    33.7561	H	1	noname	0.0293
324	H109   -22.8291    31.2367    33.7751	H	1	noname	0.0569
325	H110   -22.7156    36.3788    25.1556	H	1	noname	0.0590
326	H111   -20.9844    40.3049    30.6597	H	1	noname	0.0288
327	H112   -19.6386    41.0363    29.7977	H	1	noname	0.0288
328	H113   -20.2441    37.2570    30.8351	H	1	noname	0.1318
329	H114   -27.1490    41.3382    25.2946	H	1	noname	0.2101
330	H115   -17.7587    42.4585    33.4695	H	1	noname	0.1319
331	H116   -22.1914    31.5549    36.0318	H	1	noname	0.0318
332	H117   -12.4305    37.8866    31.3948	H	1	noname	0.1319
333	H118   -23.4251    35.6328    27.9394	H	1	noname	0.0337
334	H119   -22.0141    34.6828    28.1327	H	1	noname	0.0337
335	H120   -21.9370    40.0468    28.1600	H	1	noname	0.0280
336	H121   -20.6814    41.1874    27.7581	H	1	noname	0.0280
337	H122   -16.4432    45.4770    32.7971	H	1	noname	0.0373
338	H123   -15.0536    46.0053    33.7621	H	1	noname	0.0373
339	H124   -20.2431    43.8529    31.3036	H	1	noname	0.0585
340	H125   -19.4223    42.3247    31.5322	H	1	noname	0.0585
341	H126   -20.4478    32.8596    33.5727	H	1	noname	0.1319
342	H127   -24.2389    37.4101    23.5810	H	1	noname	0.0585
343	H128   -22.5610    37.6942    23.1167	H	1	noname	0.0585
344	H129   -14.2297    34.6602    32.8635	H	1	noname	0.1319
345	H130   -22.0101    33.5994    37.2566	H	1	noname	0.0234
346	H131   -24.2572    32.3432    37.0154	H	1	noname	0.0234
347	H132   -24.6091    31.4652    35.5179	H	1	noname	0.0234
348	H133   -24.6971    33.2305    35.5542	H	1	noname	0.0234
349	H134   -22.4221    34.5942    35.8594	H	1	noname	0.0234
350	H135   -20.9005    33.6963    35.8902	H	1	noname	0.0234
351	H136   -15.6199    37.2179    32.9784	H	1	noname	0.0590
352	H137   -19.4657    40.0361    32.0318	H	1	noname	0.1271
353	H138   -20.2311    40.3167    33.4821	H	1	noname	0.1271
354	H139   -22.8352    42.3124    28.1747	H	1	noname	0.0432
355	H140   -21.6342    42.7341    29.3682	H	1	noname	0.0432
356	H141   -18.4112    29.9290    34.5000	H	1	noname	0.0566
357	H142   -21.4697    36.6033    33.9030	H	1	noname	0.0410
358	H143   -20.5860    37.6951    32.8371	H	1	noname	0.0410
359	H144   -19.4659    35.4154    34.5580	H	1	noname	0.0575
360	H145   -20.3857    36.4282    24.9474	H	1	noname	0.1318
361	H146   -12.5145    38.5553    29.2467	H	1	noname	0.0529
362	H147   -11.4482    37.6314    28.2438	H	1	noname	0.0529
363	H148   -19.1044    38.5165    26.5888	H	1	noname	0.0563
364	H149   -18.6435    32.9487    34.7809	H	1	noname	0.0287
365	H150   -17.1203    32.0991    34.9850	H	1	noname	0.0287
366	H151   -16.7030    36.2258    30.8143	H	1	noname	0.0585
367	H152   -15.3484    35.1166    30.8309	H	1	noname	0.0585
368	H153   -17.9282    37.4030    33.4243	H	1	noname	0.1319
369	H154   -15.0511    36.5714    25.9683	H	1	noname	0.0569
370	H155   -18.2560    43.8067    30.2620	H	1	noname	0.2101
371	H156   -25.6002    34.8565    28.5289	H	1	noname	0.0626
372	H157   -22.3323    32.4562    29.6739	H	1	noname	0.0626
373	H158   -15.2313    37.8783    23.9059	H	1	noname	0.0321
374	H159   -23.0857    42.2000    30.8544	H	1	noname	0.1306
375	H160   -24.0254    39.5174    23.0235	H	1	noname	0.2101
376	H161   -19.5839    31.6308    36.7179	H	1	noname	0.0268
377	H162   -18.0115    30.8366    36.8945	H	1	noname	0.0268
378	H163   -13.4309    36.2676    27.6154	H	1	noname	0.1316
379	H164   -18.5813    31.2397    32.0404	H	1	noname	0.1318
380	H165   -16.8150    38.3257    27.0830	H	1	noname	0.1319
381	H166   -18.1159    36.6048    27.8938	H	1	noname	0.0251
382	H167   -19.8352    36.3336    27.7068	H	1	noname	0.0251
383	H168   -18.7112    35.4788    26.6514	H	1	noname	0.0251
384	H169   -19.1705    32.8911    31.2559	H	1	noname	0.0566
385	H170   -12.9047    38.6196    23.4652	H	1	noname	0.0267
386	H171   -12.5132    38.5151    25.1724	H	1	noname	0.0267
387	H172   -27.0756    33.0208    29.0293	H	1	noname	0.0650
388	H173   -23.8055    30.6512    30.1481	H	1	noname	0.0650
389	H174   -18.4363    33.8735    37.1082	H	1	noname	0.0279
390	H175   -16.9155    33.0075    37.3900	H	1	noname	0.0279
391	H176   -18.3503    35.6739    31.1369	H	1	noname	0.1318
392	H177   -16.5030    30.8994    30.4636	H	1	noname	0.0590
393	H178   -14.8244    40.2316    23.6585	H	1	noname	0.0234
394	H179   -16.0746    39.9988    24.8707	H	1	noname	0.0234
395	H180   -14.4242    40.4159    25.3702	H	1	noname	0.0234
396	H181   -20.6331    33.8099    29.6679	H	1	noname	0.0287
397	H182   -19.2983    34.3034    28.6292	H	1	noname	0.0287
398	H183   -14.1311    46.8684    30.3535	H	1	noname	0.2213
399	H184   -14.6802    37.6974    31.2577	H	1	noname	0.2101
400	H185   -16.8045    33.1790    32.2234	H	1	noname	0.1319
401	H186   -19.4607    32.7205    39.0499	H	1	noname	0.0425
402	H187   -17.9473    31.8375    39.3205	H	1	noname	0.0425
403	H188   -20.1434    31.4518    29.3367	H	1	noname	0.0268
404	H189   -18.6527    31.8351    28.4771	H	1	noname	0.0268
405	H190   -11.6965    36.5617    23.9302	H	1	noname	0.0230
406	H191   -13.3348    36.2243    23.3216	H	1	noname	0.0230
407	H192   -12.9751    36.0454    25.0557	H	1	noname	0.0230
408	H193   -14.3395    31.7777    30.1149	H	1	noname	0.0585
409	H194   -14.2014    30.4907    31.2816	H	1	noname	0.0585
410	H195   -21.4242    32.4597    27.4378	H	1	noname	0.0279
411	H196   -19.9280    32.8513    26.6164	H	1	noname	0.0279
412	H197   -25.1000    42.1604    30.9300	H	1	noname	0.1267
413	H198   -25.9851    41.1917    30.0428	H	1	noname	0.1267
414	H199   -27.3300    30.9387    29.7425	H	1	noname	0.2181
415	H200   -25.0268    39.0301    29.9478	H	1	noname	0.1898
416	H201   -18.1216    33.7499    40.7287	H	1	noname	0.1184
417	H202   -18.2612    34.7605    39.4080	H	1	noname	0.1184
418	H203   -20.8176    30.0388    27.3898	H	1	noname	0.0425
419	H204   -19.3232    30.4355    26.5236	H	1	noname	0.0425
420	H205   -12.9526    32.3586    31.8684	H	1	noname	0.2101
421	H206   -21.1294    29.8762    25.0227	H	1	noname	0.1184
422	H207   -22.0876    31.0776    25.6738	H	1	noname	0.1184
@<TRIPOS>BOND
1	1	3	1
2	1	109	1
3	2	4	1
4	2	115	1
5	3	138	1
6	4	146	1
7	5	6	1
8	5	148	1
9	6	181	1
10	7	88	2
11	8	94	2
12	9	96	2
13	10	99	2
14	11	103	2
15	12	110	2
16	13	112	2
17	14	117	2
18	15	118	2
19	16	125	2
20	17	135	2
21	18	136	2
22	19	144	1
23	19	329	1
24	20	143	2
25	21	145	2
26	22	149	2
27	23	153	2
28	24	155	2
29	25	158	2
30	26	161	2
31	27	163	2
32	28	165	2
33	29	166	2
34	30	170	1
35	30	370	1
36	31	171	1
37	31	375	1
38	32	172	2
39	33	176	2
40	34	179	2
41	35	184	1
42	35	398	1
43	36	188	1
44	36	399	1
45	37	184	2
46	38	186	2
47	39	194	2
48	40	195	2
49	41	196	2
50	42	206	1
51	42	414	1
52	43	203	2
53	44	209	2
54	45	213	1
55	45	420	1
56	46	83	1
57	46	85	1
58	46	88	1
59	47	89	1
60	47	92	1
61	47	96	1
62	48	87	1
63	48	103	1
64	48	236	1
65	49	94	1
66	49	101	1
67	49	240	1
68	50	95	1
69	50	112	1
70	50	247	1
71	51	99	1
72	51	107	1
73	51	252	1
74	52	105	1
75	52	118	1
76	52	261	1
77	53	110	1
78	53	113	1
79	53	263	1
80	54	124	1
81	54	126	1
82	54	277	1
83	55	117	1
84	55	133	1
85	55	278	1
86	56	119	1
87	56	135	1
88	56	279	1
89	57	120	1
90	57	136	1
91	57	280	1
92	58	125	1
93	58	134	1
94	58	291	1
95	59	140	1
96	59	153	1
97	59	309	1
98	60	141	1
99	60	155	1
100	60	312	1
101	61	143	1
102	61	151	1
103	61	313	1
104	62	142	1
105	62	158	1
106	62	316	1
107	63	145	1
108	63	160	1
109	63	318	1
110	64	149	1
111	64	154	1
112	64	321	1
113	65	152	1
114	65	166	1
115	65	328	1
116	66	156	1
117	66	163	1
118	66	330	1
119	67	150	1
120	67	176	1
121	67	332	1
122	68	159	1
123	68	179	1
124	68	341	1
125	69	165	1
126	69	175	1
127	69	344	1
128	70	161	1
129	70	352	1
130	70	353	1
131	71	172	1
132	71	185	1
133	71	360	1
134	72	182	1
135	72	186	1
136	72	368	1
137	73	178	1
138	73	208	1
139	73	374	1
140	74	183	1
141	74	196	1
142	74	378	1
143	75	180	1
144	75	203	1
145	75	379	1
146	76	189	1
147	76	195	1
148	76	380	1
149	77	194	1
150	77	198	1
151	77	391	1
152	78	204	1
153	78	209	1
154	78	400	1
155	79	208	1
156	79	412	1
157	79	413	1
158	80	208	2
159	80	415	1
160	81	210	1
161	81	416	1
162	81	417	1
163	82	215	1
164	82	421	1
165	82	422	1
166	83	84	1
167	83	94	1
168	83	216	1
169	84	86	1
170	84	217	1
171	84	218	1
172	85	86	1
173	85	219	1
174	85	220	1
175	86	221	1
176	86	222	1
177	87	88	1
178	87	90	1
179	87	223	1
180	89	91	1
181	89	99	1
182	89	224	1
183	90	97	1
184	90	100	1
185	90	225	1
186	91	93	1
187	91	226	1
188	91	227	1
189	92	93	1
190	92	228	1
191	92	229	1
192	93	230	1
193	93	231	1
194	95	96	1
195	95	98	1
196	95	232	1
197	97	104	1
198	97	233	1
199	97	234	1
200	98	102	1
201	98	106	1
202	98	235	1
203	100	237	1
204	100	238	1
205	100	239	1
206	101	109	1
207	101	110	1
208	101	241	1
209	102	111	1
210	102	242	1
211	102	243	1
212	103	105	1
213	104	244	1
214	104	245	1
215	104	246	1
216	105	108	1
217	105	248	1
218	106	249	1
219	106	250	1
220	106	251	1
221	107	115	1
222	107	117	1
223	107	253	1
224	108	114	1
225	108	254	1
226	108	255	1
227	109	256	1
228	109	257	1
229	111	258	1
230	111	259	1
231	111	260	1
232	112	119	1
233	113	116	1
234	113	125	1
235	113	262	1
236	114	121	1
237	114	124	2
238	115	264	1
239	115	265	1
240	116	122	1
241	116	127	1
242	116	266	1
243	118	120	1
244	119	267	1
245	119	268	1
246	120	123	1
247	120	269	1
248	121	126	1
249	121	128	2
250	122	129	1
251	122	270	1
252	122	271	1
253	123	130	1
254	123	131	1
255	123	272	1
256	124	273	1
257	126	132	2
258	127	274	1
259	127	275	1
260	127	276	1
261	128	137	1
262	128	281	1
263	129	282	1
264	129	283	1
265	129	284	1
266	130	287	1
267	130	288	1
268	130	290	1
269	131	285	1
270	131	286	1
271	131	289	1
272	132	139	1
273	132	292	1
274	133	143	1
275	133	293	1
276	133	294	1
277	134	144	1
278	134	145	1
279	134	295	1
280	135	140	1
281	136	141	1
282	137	139	2
283	137	296	1
284	138	142	1
285	138	297	1
286	138	298	1
287	139	299	1
288	140	147	1
289	140	300	1
290	141	148	1
291	141	301	1
292	142	149	1
293	142	302	1
294	144	303	1
295	144	304	1
296	146	150	1
297	146	305	1
298	146	306	1
299	147	161	1
300	147	307	1
301	147	308	1
302	148	310	1
303	148	311	1
304	150	165	1
305	150	314	1
306	151	157	1
307	151	163	1
308	151	315	1
309	152	153	1
310	152	162	1
311	152	317	1
312	154	166	1
313	154	167	1
314	154	319	1
315	155	156	1
316	156	170	1
317	156	320	1
318	157	169	1
319	157	322	1
320	157	323	1
321	158	159	1
322	159	164	1
323	159	324	1
324	160	171	1
325	160	172	1
326	160	325	1
327	162	168	1
328	162	326	1
329	162	327	1
330	164	173	1
331	164	174	1
332	164	331	1
333	167	177	1
334	167	333	1
335	167	334	1
336	168	178	1
337	168	335	1
338	168	336	1
339	169	184	1
340	169	337	1
341	169	338	1
342	170	339	1
343	170	340	1
344	171	342	1
345	171	343	1
346	173	345	1
347	173	349	1
348	173	350	1
349	174	346	1
350	174	347	1
351	174	348	1
352	175	186	1
353	175	188	1
354	175	351	1
355	176	183	1
356	177	190	2
357	177	191	1
358	178	354	1
359	178	355	1
360	179	180	1
361	180	187	1
362	180	356	1
363	181	182	1
364	181	357	1
365	181	358	1
366	182	194	1
367	182	359	1
368	183	361	1
369	183	362	1
370	185	195	1
371	185	197	1
372	185	363	1
373	187	193	1
374	187	364	1
375	187	365	1
376	188	366	1
377	188	367	1
378	189	192	1
379	189	196	1
380	189	369	1
381	190	200	1
382	190	371	1
383	191	201	2
384	191	372	1
385	192	199	1
386	192	205	1
387	192	373	1
388	193	202	1
389	193	376	1
390	193	377	1
391	197	381	1
392	197	382	1
393	197	383	1
394	198	207	1
395	198	209	1
396	198	384	1
397	199	212	1
398	199	385	1
399	199	386	1
400	200	206	2
401	200	387	1
402	201	206	1
403	201	388	1
404	202	210	1
405	202	389	1
406	202	390	1
407	203	204	1
408	204	213	1
409	204	392	1
410	205	393	1
411	205	394	1
412	205	395	1
413	207	211	1
414	207	396	1
415	207	397	1
416	210	401	1
417	210	402	1
418	211	214	1
419	211	403	1
420	211	404	1
421	212	405	1
422	212	406	1
423	212	407	1
424	213	408	1
425	213	409	1
426	214	215	1
427	214	410	1
428	214	411	1
429	215	418	1
430	215	419	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
