@<TRIPOS>MOLECULE
101593096
229 235 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     4.0315     1.7221     0.3856	S.3	1	noname	-0.1487
2	S2    -0.6736     2.4840     2.7245	S.3	1	noname	-0.1441
3	O1    -9.8419     1.6523    -7.6322	O.3	1	noname	-0.3384
4	O2    -9.2654     4.6833    -8.7854	O.3	1	noname	-0.3413
5	O3    -9.0095     0.0470    -6.2579	O.3	1	noname	-0.3413
6	O4    -7.7718     2.9677    -9.3090	O.3	1	noname	-0.3382
7	O5   -12.4843     2.1417    -7.9852	O.3	1	noname	-0.3873
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15	O13     2.4341     0.4851    -3.9433	O.3	1	noname	-0.3279
16	O14    -5.1378     0.2923    -7.7086	O.2	1	noname	-0.2895
17	O15     3.9479     2.7017    -7.5092	O.3	1	noname	-0.3884
18	O16    -8.1103    -4.5637    -7.3532	O.2	1	noname	-0.2544
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30	N1    -5.4300     0.2017   -10.3014	N.3	1	noname	-0.0579
31	N2    -8.8018     1.7103   -12.0396	N.3	1	noname	-0.0412
32	N3    -5.9018     2.3902    -7.4053	N.3	1	noname	-0.0699
33	N4    -7.7065     2.7364   -13.6369	N.2	1	noname	-0.2393
34	N5    -6.0333    -3.6499    -7.5144	N.3	1	noname	-0.0480
35	N6     4.9283     0.4432    -8.7087	N.3	1	noname	-0.3232
36	N7     1.7777     2.4108    -2.6632	N.3	1	noname	-0.0532
37	N8    -1.7103     3.4804    -2.9997	N.3	1	noname	-0.0697
38	N9    -3.9065    -1.6537   -13.0736	N.2	1	noname	-0.2145
39	N10    -3.7772    -3.9731   -12.8521	N.2	1	noname	-0.2168
40	N11     1.5511     1.5422     0.6674	N.2	1	noname	-0.1840
41	N12    -4.0308    -2.5010   -15.9642	N.3	1	noname	-0.3048
42	N13    -4.6155    -5.1037   -11.1112	N.3	1	noname	-0.1155
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44	N15    -0.4892    -3.5680   -16.7764	N.3	1	noname	-0.0904
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51	N22    14.5093     3.0563    16.3927	N.3	1	noname	-0.3304
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82	C31    -3.6009     2.9265    -4.4089	C.3	1	noname	0.0488
83	C32    -4.5733    -1.4674   -11.9045	C.2	1	noname	0.0503
84	C33     2.2691     0.3345    -1.4430	C.3	1	noname	0.1455
85	C34    -0.3201     3.7323    -2.7256	C.3	1	noname	0.1135
86	C35    -2.1817     3.2543    -4.2480	C.2	1	noname	0.0423
87	C36    -4.9964    -2.6647   -11.2706	C.2	1	noname	0.0342
88	C37     0.4232     2.4387    -2.7924	C.2	1	noname	0.0557
89	C38    -0.1293     4.5822    -1.4305	C.3	1	noname	0.0755
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93	C42    -6.1172    -2.6986   -10.3500	C.3	1	noname	0.0278
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95	C44    -0.7755     4.0106    -0.1669	C.3	1	noname	-0.0369
96	C45    -1.6939    -2.3067   -15.0022	C.3	1	noname	0.0436
97	C46     1.9630     2.3281     1.7064	C.2	1	noname	0.0699
98	C47     3.3420     2.5908     1.7414	C.2	1	noname	0.0862
99	C48    -5.3233    -3.2144   -16.1225	C.3	1	noname	0.0196
100	C49     1.0448     2.8405     2.6463	C.2	1	noname	0.1053
101	C50    -0.8901    -2.3803   -16.3028	C.2	1	noname	0.0334
102	C51    -6.1778    -2.4955   -17.1685	C.3	1	noname	0.0913
103	C52    -5.4714    -2.4791   -18.4461	C.2	1	noname	0.0416
104	C53     0.2218     4.1032     4.4302	C.2	1	noname	0.0824
105	C54    -1.0251     3.6466     3.9806	C.2	1	noname	0.0913
106	C55     0.3740     4.8289     5.6370	C.2	1	noname	0.0470
107	C56     2.0133     5.5491     7.3903	C.3	1	noname	0.0031
108	C57     2.7656     4.5027     8.2148	C.3	1	noname	-0.0387
109	C58     3.1809     5.1120     9.5554	C.3	1	noname	-0.0363
110	C59     3.9333     4.0656    10.3800	C.3	1	noname	0.0123
111	C60     3.0234     2.8606    10.6274	C.3	1	noname	0.0364
112	C61     3.7414     1.8621    11.4142	C.2	1	noname	0.0379
113	C62     5.3633     1.5459    13.1296	C.3	1	noname	0.0039
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115	C64     7.6896     1.9200    13.9606	C.3	1	noname	-0.0036
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117	C66    10.9801     3.3341    15.0465	C.3	1	noname	-0.0395
118	C67    12.2389     2.6518    15.5857	C.3	1	noname	-0.0397
119	C68    13.3064     3.7082    15.8775	C.3	1	noname	-0.0076
120	H1   -10.4717     1.6348    -9.6522	H	1	noname	0.0686
121	H2   -11.9281     3.5761    -9.3179	H	1	noname	0.0658
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123	H4    -9.4102     3.5931   -10.4116	H	1	noname	0.0952
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226	H107    12.9283     4.4116    16.6193	H	1	noname	0.0425
227	H108    13.5483     4.2436    14.9593	H	1	noname	0.0425
228	H109    15.2223     3.7620    16.5876	H	1	noname	0.1184
229	H110    14.2825     2.5543    17.2536	H	1	noname	0.1184
@<TRIPOS>BOND
1	1	90	1
2	1	98	1
3	2	100	1
4	2	105	1
5	52	3	1
6	56	3	1
7	4	55	1
8	4	58	1
9	5	56	1
10	5	61	1
11	55	6	1
12	63	6	1
13	53	7	1
14	7	135	1
15	54	8	1
16	8	136	1
17	59	9	1
18	9	68	1
19	57	10	1
20	10	137	1
21	60	11	1
22	11	139	1
23	12	62	1
24	12	140	1
25	13	64	1
26	13	141	1
27	14	72	1
28	14	74	1
29	74	15	1
30	15	80	1
31	16	67	2
32	70	17	1
33	17	165	1
34	18	68	2
35	71	19	1
36	19	168	1
37	78	20	1
38	20	172	1
39	21	76	2
40	22	84	1
41	22	178	1
42	23	86	2
43	24	88	2
44	89	25	1
45	25	185	1
46	26	101	2
47	27	103	2
48	28	106	2
49	29	112	2
50	65	30	1
51	30	76	1
52	30	142	1
53	31	66	1
54	31	77	1
55	31	147	1
56	32	67	1
57	75	32	1
58	32	150	1
59	33	73	1
60	33	77	2
61	34	68	1
62	34	157	1
63	34	158	1
64	69	35	1
65	35	159	1
66	35	160	1
67	36	80	1
68	36	88	1
69	36	170	1
70	85	37	1
71	37	86	1
72	37	173	1
73	38	83	1
74	38	91	2
75	39	91	1
76	39	92	2
77	40	90	2
78	40	97	1
79	94	41	1
80	41	99	1
81	41	186	1
82	42	92	1
83	42	187	1
84	42	188	1
85	43	100	2
86	43	104	1
87	44	101	1
88	44	193	1
89	44	194	1
90	102	45	1
91	45	195	1
92	45	196	1
93	46	103	1
94	46	198	1
95	46	199	1
96	47	106	1
97	47	107	1
98	47	200	1
99	48	110	1
100	48	210	1
101	48	211	1
102	49	112	1
103	49	113	1
104	49	212	1
105	50	115	1
106	50	116	1
107	50	219	1
108	51	119	1
109	51	228	1
110	51	229	1
111	52	53	1
112	52	55	1
113	52	120	1
114	53	54	1
115	53	121	1
116	54	58	1
117	54	122	1
118	55	123	1
119	56	57	1
120	56	124	1
121	57	59	1
122	57	125	1
123	58	62	1
124	58	126	1
125	59	60	1
126	59	127	1
127	60	61	1
128	60	128	1
129	61	64	1
130	61	129	1
131	62	130	1
132	62	131	1
133	63	65	1
134	63	66	1
135	63	132	1
136	64	133	1
137	64	134	1
138	65	67	1
139	65	138	1
140	66	73	2
141	69	70	1
142	69	72	1
143	69	143	1
144	70	71	1
145	70	144	1
146	71	74	1
147	71	145	1
148	72	79	1
149	72	146	1
150	73	148	1
151	74	149	1
152	75	78	1
153	75	81	1
154	75	151	1
155	76	83	1
156	77	152	1
157	78	82	1
158	78	153	1
159	79	154	1
160	79	155	1
161	79	156	1
162	80	84	1
163	80	161	1
164	81	162	1
165	81	163	1
166	81	164	1
167	82	86	1
168	82	166	1
169	82	167	1
170	83	87	2
171	84	90	1
172	84	169	1
173	85	88	1
174	85	89	1
175	85	171	1
176	87	92	1
177	87	93	1
178	89	95	1
179	89	174	1
180	91	94	1
181	93	175	1
182	93	176	1
183	93	177	1
184	94	96	1
185	94	179	1
186	95	180	1
187	95	181	1
188	95	182	1
189	96	101	1
190	96	183	1
191	96	184	1
192	97	98	2
193	97	100	1
194	98	189	1
195	99	102	1
196	99	190	1
197	99	191	1
198	102	103	1
199	102	192	1
200	104	105	2
201	104	106	1
202	105	197	1
203	107	108	1
204	107	201	1
205	107	202	1
206	108	109	1
207	108	203	1
208	108	204	1
209	109	110	1
210	109	205	1
211	109	206	1
212	110	111	1
213	110	207	1
214	111	112	1
215	111	208	1
216	111	209	1
217	113	114	1
218	113	213	1
219	113	214	1
220	114	115	1
221	114	215	1
222	114	216	1
223	115	217	1
224	115	218	1
225	116	117	1
226	116	220	1
227	116	221	1
228	117	118	1
229	117	222	1
230	117	223	1
231	118	119	1
232	118	224	1
233	118	225	1
234	119	226	1
235	119	227	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
