@<TRIPOS>MOLECULE
71460273
490 521 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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223	O59    22.4038    -4.4425   -12.9808	O.2	1	noname	-0.2854
224	O60    21.6845    -4.5588   -15.5908	O.3	1	noname	-0.2854
225	O61    15.0282    -3.9309   -15.2374	O.3	1	noname	-0.3901
226	O62    15.3616    -1.4488   -16.6363	O.3	1	noname	-0.3875
227	O63    14.1385     1.2276   -15.5760	O.3	1	noname	-0.3901
228	O64    11.8944    -2.4145   -11.0552	O.3	1	noname	-0.3874
229	C163    12.2484     2.0134   -10.4361	C.3	1	noname	-0.0330
230	C164     8.4812     2.8261    -6.3309	C.3	1	noname	-0.0331
231	O65     4.1559     3.4271    -6.4287	O.3	1	noname	-0.3901
232	O66     6.1188    -0.5363    -3.1935	O.3	1	noname	-0.3874
233	O67     3.6425    -1.8002    -3.0555	O.3	1	noname	-0.3875
234	O68     1.3933     2.7280    -4.9177	O.3	1	noname	-0.3923
235	H1     3.0364     3.7454    -1.4160	H	1	noname	0.0234
236	H2     3.4853     2.9768    -2.9574	H	1	noname	0.0234
237	H3     2.6082     4.5257    -2.9574	H	1	noname	0.0234
238	H4     0.5969     3.5683    -2.5127	H	1	noname	0.0326
239	H5     1.7781     1.1667    -1.1429	H	1	noname	0.0271
240	H6     1.2562     2.7856    -0.3237	H	1	noname	0.0271
241	H7    -0.9640     2.3690    -0.9524	H	1	noname	0.0294
242	H8    -0.4268     0.7273    -1.7141	H	1	noname	0.0294
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244	H10    -2.6694     1.3410     0.5542	H	1	noname	0.0630
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267	H33     1.5513     0.0714    -6.0475	H	1	noname	0.0235
268	H34     3.6759     0.8170    -3.0078	H	1	noname	0.0635
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282	H48     9.8898     3.0824   -10.6297	H	1	noname	0.0324
283	H49     9.9713    -0.6520   -11.1430	H	1	noname	0.0662
284	H50    13.0217    -0.7803   -10.8301	H	1	noname	0.0657
285	H51    11.2896    -1.3401   -13.2569	H	1	noname	0.0659
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287	H53    11.0144     0.2807   -15.0277	H	1	noname	0.0321
288	H54    11.9382     1.9268   -14.9917	H	1	noname	0.0321
289	H55    12.8688    -0.0054   -16.5791	H	1	noname	0.0629
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293	H59    17.4286    -4.0675   -14.5235	H	1	noname	0.0321
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298	H64    20.5566    -0.0279   -15.1113	H	1	noname	0.0659
299	H65    18.7223    -0.0317   -12.5946	H	1	noname	0.0632
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301	H67    17.6103     1.8336   -13.4763	H	1	noname	0.0321
302	H68    19.5732     2.5742   -12.2785	H	1	noname	0.0631
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305	H71    23.0042     2.9797   -13.9431	H	1	noname	0.0321
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309	H75    21.2272     7.5603   -14.5525	H	1	noname	0.0660
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311	H77    23.7473     7.9272   -13.8062	H	1	noname	0.0657
312	H78    22.6536     9.4462   -11.3518	H	1	noname	0.0657
313	H79    21.7980     9.8274   -14.2450	H	1	noname	0.0660
314	H80    20.8708    10.9946   -11.6321	H	1	noname	0.0660
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316	H82    21.5270    13.8143   -14.8148	H	1	noname	0.0657
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319	H85    17.3955    11.1709   -15.7240	H	1	noname	0.0321
320	H86    17.2185    10.4863   -13.9734	H	1	noname	0.0321
321	H87    15.8414    12.5425   -14.3391	H	1	noname	0.0629
322	H88    17.1409    14.7097   -14.5517	H	1	noname	0.0658
323	H89    17.6414    13.0364   -17.0203	H	1	noname	0.0629
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327	H93    13.4164    13.2160   -18.4887	H	1	noname	0.0320
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335	H101    16.4341    16.7932   -21.3070	H	1	noname	0.0321
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338	H104    14.4222    20.2197   -23.4715	H	1	noname	0.0659
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343	H109    15.0435    21.6971   -19.7636	H	1	noname	0.0660
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457	H223    14.2972    24.9117   -19.2384	H	1	noname	0.0262
458	H224    14.7671    23.8463   -20.5846	H	1	noname	0.0262
459	H225    13.1679    24.6279   -20.5846	H	1	noname	0.0262
460	H226    13.7810    20.8147   -17.9681	H	1	noname	0.2107
461	H227    11.0470    20.2979   -19.6838	H	1	noname	0.0261
462	H228     9.9815    20.3529   -21.1085	H	1	noname	0.0261
463	H229    11.4135    19.2958   -21.1085	H	1	noname	0.0261
464	H230    12.5626    19.6588   -25.5093	H	1	noname	0.2105
465	H231    15.5039    15.6029   -22.8693	H	1	noname	0.2105
466	H232    11.4936    15.4843   -18.7265	H	1	noname	0.2106
467	H233    12.0521    13.3074   -22.2456	H	1	noname	0.2106
468	H234    16.0520    12.0443   -18.2460	H	1	noname	0.2104
469	H235    18.1437    15.6133   -16.2239	H	1	noname	0.2105
470	H236    17.1762    11.8985   -12.3719	H	1	noname	0.2105
471	H237    22.6756    11.4850   -14.9402	H	1	noname	0.2106
472	H238    21.0376    13.2480   -11.4193	H	1	noname	0.2106
473	H239    24.2516    10.5987   -11.8706	H	1	noname	0.2106
474	H240    24.1341     7.6306   -11.0333	H	1	noname	0.2106
475	H241    19.1542     6.6152   -11.5981	H	1	noname	0.2106
476	H242    20.7563    -2.5888   -11.8813	H	1	noname	0.2106
477	H243    14.6755    -4.5023   -14.5513	H	1	noname	0.2105
478	H244    15.4155    -2.3418   -16.9846	H	1	noname	0.2106
479	H245    14.3799     1.4728   -14.6798	H	1	noname	0.2105
480	H246    11.8751    -2.5597   -10.1064	H	1	noname	0.2106
481	H247    12.1651     1.9662    -9.3503	H	1	noname	0.0261
482	H248    13.1605     1.5075   -10.7529	H	1	noname	0.0261
483	H249    12.2824     3.0558   -10.7529	H	1	noname	0.0261
484	H250     8.1837     2.5450    -5.3207	H	1	noname	0.0261
485	H251     9.5377     2.6000    -6.4748	H	1	noname	0.0261
486	H252     8.3152     3.8937    -6.4748	H	1	noname	0.0261
487	H253     3.6886     3.6687    -5.6257	H	1	noname	0.2105
488	H254     6.3683    -1.3449    -2.7402	H	1	noname	0.2106
489	H255     3.7083    -2.7196    -3.3238	H	1	noname	0.2106
490	H256     1.5787     2.1451    -5.6576	H	1	noname	0.2104
@<TRIPOS>BOND
1	2	1	1
2	2	3	1
3	3	4	1
4	4	5	1
5	5	6	1
6	6	7	1
7	7	8	1
8	7	9	1
9	9	10	1
10	10	11	1
11	11	12	2
12	11	13	1
13	13	14	2
14	14	15	1
15	15	16	1
16	13	17	1
17	10	18	1
18	6	19	1
19	5	20	1
20	20	21	1
21	21	22	2
22	21	23	2
23	21	24	1
24	2	25	1
25	25	26	1
26	26	27	1
27	28	26	1
28	28	29	1
29	29	30	1
30	30	31	1
31	31	32	1
32	32	33	1
33	28	33	1
34	32	34	1
35	34	35	1
36	35	36	1
37	36	37	1
38	37	38	1
39	31	38	1
40	37	39	1
41	39	40	1
42	40	41	1
43	41	42	1
44	36	42	1
45	41	43	1
46	43	44	1
47	44	45	1
48	45	46	1
49	40	46	1
50	45	47	1
51	47	48	1
52	48	49	1
53	49	50	1
54	44	50	1
55	49	51	1
56	51	52	1
57	52	53	1
58	53	54	1
59	48	54	1
60	53	55	1
61	55	56	1
62	56	57	1
63	58	57	1
64	58	59	1
65	59	60	1
66	60	61	1
67	61	62	1
68	62	63	1
69	58	63	1
70	62	64	1
71	64	65	1
72	65	66	1
73	66	67	1
74	61	67	1
75	66	68	1
76	68	69	1
77	69	70	1
78	70	71	1
79	65	71	1
80	70	72	1
81	72	73	1
82	73	74	1
83	74	75	1
84	69	75	1
85	74	76	1
86	76	77	1
87	77	78	1
88	78	79	1
89	73	79	1
90	78	80	1
91	80	81	1
92	81	82	1
93	82	83	1
94	83	84	1
95	84	85	1
96	80	85	1
97	84	86	1
98	86	87	1
99	87	88	1
100	88	89	1
101	83	89	1
102	88	90	1
103	90	91	1
104	91	92	1
105	92	93	1
106	94	93	1
107	94	95	1
108	95	96	1
109	96	97	1
110	97	98	1
111	98	99	1
112	94	99	1
113	98	100	1
114	100	101	1
115	101	102	1
116	102	103	1
117	97	103	1
118	102	104	1
119	104	105	1
120	105	106	1
121	106	107	1
122	107	108	1
123	108	109	1
124	104	109	1
125	108	110	1
126	110	111	1
127	111	112	1
128	112	113	1
129	107	113	1
130	112	114	1
131	114	115	1
132	115	116	1
133	116	117	1
134	111	117	1
135	116	118	1
136	118	119	1
137	119	120	1
138	120	121	1
139	121	122	1
140	115	122	1
141	121	123	1
142	123	124	1
143	124	125	1
144	125	126	1
145	120	126	1
146	125	127	1
147	127	128	1
148	128	129	1
149	129	130	1
150	124	130	1
151	129	131	1
152	131	132	1
153	132	133	1
154	133	134	1
155	128	134	1
156	133	135	1
157	135	136	1
158	136	137	1
159	137	138	1
160	138	139	1
161	139	140	1
162	135	140	1
163	139	141	1
164	142	141	1
165	142	143	1
166	143	144	1
167	138	144	1
168	143	145	1
169	145	146	1
170	146	147	1
171	147	148	1
172	148	149	1
173	142	149	1
174	148	150	1
175	150	151	1
176	151	152	1
177	152	153	1
178	147	153	1
179	152	154	1
180	155	154	1
181	155	156	1
182	156	157	1
183	151	157	1
184	156	158	1
185	158	159	1
186	159	160	2
187	160	161	1
188	161	162	1
189	162	163	1
190	155	163	1
191	162	164	1
192	164	165	1
193	165	166	1
194	166	167	1
195	161	167	1
196	166	168	1
197	168	169	1
198	169	170	1
199	170	171	1
200	165	171	1
201	170	172	1
202	172	173	1
203	173	174	1
204	174	175	1
205	169	175	1
206	174	176	1
207	176	177	1
208	177	178	1
209	178	179	1
210	173	179	1
211	178	180	1
212	180	181	1
213	181	182	1
214	182	183	1
215	183	184	1
216	183	185	1
217	185	186	1
218	185	187	1
219	187	188	1
220	188	189	2
221	181	190	1
222	180	191	1
223	174	192	1
224	169	193	1
225	166	194	1
226	152	195	1
227	147	196	1
228	143	197	1
229	139	198	1
230	136	199	1
231	135	200	1
232	124	201	1
233	120	202	1
234	115	203	1
235	111	204	1
236	110	205	1
237	107	206	1
238	105	207	1
239	101	208	1
240	96	209	1
241	95	210	1
242	92	211	1
243	90	212	1
244	87	213	1
245	82	214	1
246	81	215	1
247	77	216	1
248	76	217	1
249	72	218	1
250	60	219	1
251	59	220	1
252	220	221	1
253	221	222	2
254	221	223	2
255	221	224	1
256	56	225	1
257	55	226	1
258	52	227	1
259	47	228	1
260	44	229	1
261	36	230	1
262	34	231	1
263	30	232	1
264	29	233	1
265	25	234	1
266	1	235	1
267	1	236	1
268	1	237	1
269	2	238	1
270	3	239	1
271	3	240	1
272	4	241	1
273	4	242	1
274	5	243	1
275	6	244	1
276	7	245	1
277	8	246	1
278	8	247	1
279	8	248	1
280	9	249	1
281	9	250	1
282	10	251	1
283	12	252	1
284	12	253	1
285	14	254	1
286	15	255	1
287	15	256	1
288	16	257	1
289	17	258	1
290	17	259	1
291	17	260	1
292	18	261	1
293	19	262	1
294	25	263	1
295	26	264	1
296	27	265	1
297	27	266	1
298	27	267	1
299	28	268	1
300	29	269	1
301	30	270	1
302	31	271	1
303	32	272	1
304	34	273	1
305	35	274	1
306	35	275	1
307	37	276	1
308	39	277	1
309	39	278	1
310	40	279	1
311	41	280	1
312	43	281	1
313	43	282	1
314	45	283	1
315	47	284	1
316	48	285	1
317	49	286	1
318	51	287	1
319	51	288	1
320	52	289	1
321	53	290	1
322	55	291	1
323	56	292	1
324	57	293	1
325	57	294	1
326	58	295	1
327	59	296	1
328	60	297	1
329	61	298	1
330	62	299	1
331	64	300	1
332	64	301	1
333	65	302	1
334	66	303	1
335	68	304	1
336	68	305	1
337	69	306	1
338	70	307	1
339	72	308	1
340	73	309	1
341	74	310	1
342	76	311	1
343	77	312	1
344	78	313	1
345	80	314	1
346	81	315	1
347	82	316	1
348	83	317	1
349	84	318	1
350	86	319	1
351	86	320	1
352	87	321	1
353	88	322	1
354	90	323	1
355	91	324	1
356	91	325	1
357	92	326	1
358	93	327	1
359	93	328	1
360	94	329	1
361	95	330	1
362	96	331	1
363	97	332	1
364	98	333	1
365	100	334	1
366	100	335	1
367	101	336	1
368	102	337	1
369	104	338	1
370	105	339	1
371	106	340	1
372	106	341	1
373	108	342	1
374	110	343	1
375	112	344	1
376	114	345	1
377	114	346	1
378	116	347	1
379	118	348	1
380	118	349	1
381	119	350	1
382	119	351	1
383	121	352	1
384	123	353	1
385	123	354	1
386	125	355	1
387	127	356	1
388	127	357	1
389	128	358	1
390	129	359	1
391	131	360	1
392	131	361	1
393	132	362	1
394	132	363	1
395	133	364	1
396	136	365	1
397	137	366	1
398	137	367	1
399	138	368	1
400	141	369	1
401	141	370	1
402	142	371	1
403	145	372	1
404	145	373	1
405	146	374	1
406	146	375	1
407	148	376	1
408	150	377	1
409	150	378	1
410	151	379	1
411	154	380	1
412	154	381	1
413	155	382	1
414	156	383	1
415	158	384	1
416	158	385	1
417	159	386	1
418	160	387	1
419	161	388	1
420	162	389	1
421	164	390	1
422	164	391	1
423	165	392	1
424	168	393	1
425	168	394	1
426	170	395	1
427	172	396	1
428	172	397	1
429	173	398	1
430	176	399	1
431	176	400	1
432	177	401	1
433	177	402	1
434	178	403	1
435	180	404	1
436	181	405	1
437	182	406	1
438	182	407	1
439	183	408	1
440	184	409	1
441	184	410	1
442	184	411	1
443	185	412	1
444	186	413	1
445	186	414	1
446	186	415	1
447	187	416	1
448	187	417	1
449	188	418	1
450	189	419	1
451	189	420	1
452	190	421	1
453	191	422	1
454	192	423	1
455	192	424	1
456	192	425	1
457	193	426	1
458	193	427	1
459	193	428	1
460	194	429	1
461	194	430	1
462	194	431	1
463	195	432	1
464	195	433	1
465	195	434	1
466	196	435	1
467	196	436	1
468	196	437	1
469	197	438	1
470	197	439	1
471	197	440	1
472	198	441	1
473	198	442	1
474	198	443	1
475	199	444	1
476	200	445	1
477	200	446	1
478	200	447	1
479	201	448	1
480	201	449	1
481	201	450	1
482	202	451	1
483	202	452	1
484	202	453	1
485	203	454	1
486	203	455	1
487	203	456	1
488	204	457	1
489	204	458	1
490	204	459	1
491	205	460	1
492	206	461	1
493	206	462	1
494	206	463	1
495	207	464	1
496	208	465	1
497	209	466	1
498	210	467	1
499	211	468	1
500	212	469	1
501	213	470	1
502	214	471	1
503	215	472	1
504	216	473	1
505	217	474	1
506	218	475	1
507	219	476	1
508	225	477	1
509	226	478	1
510	227	479	1
511	228	480	1
512	229	481	1
513	229	482	1
514	229	483	1
515	230	484	1
516	230	485	1
517	230	486	1
518	231	487	1
519	232	488	1
520	233	489	1
521	234	490	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
