@<TRIPOS>MOLECULE
121225499
190 195 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.1115    -1.8526    -9.7866	S.3	1	noname	-0.0918
2	S2     3.4305    -0.2886    -9.2650	S.3	1	noname	-0.0918
3	O1    -2.5211     1.6142   -13.6330	O.2	1	noname	-0.2912
4	O2   -10.2987     1.2830   -13.2209	O.3	1	noname	-0.2148
5	O3     0.3954     2.7506   -19.6147	O.3	1	noname	-0.2148
6	O4    -8.5938     0.5861   -14.5080	O.2	1	noname	-0.2507
7	O5    -1.2920     1.5512   -18.7501	O.2	1	noname	-0.2507
8	O6    -5.4617     8.3773   -16.2396	O.3	1	noname	-0.2148
9	O7    -6.5059     7.5565   -18.0628	O.2	1	noname	-0.2507
10	O8    -2.7866    -0.3932   -11.0594	O.2	1	noname	-0.2899
11	O9     0.5064     1.4679    -8.4952	O.2	1	noname	-0.2897
12	O10    -0.0406     4.3125    -9.5600	O.2	1	noname	-0.2899
13	O11     7.7442     0.5623   -10.6120	O.2	1	noname	-0.2895
14	O12     4.1466     6.8778    -8.1048	O.2	1	noname	-0.2899
15	O13     6.9374    -0.5605    -6.4440	O.2	1	noname	-0.2891
16	O14     3.7532    -0.4114   -15.9351	O.3	1	noname	-0.2861
17	O15     4.4182     0.7622    -4.9740	O.3	1	noname	-0.3911
18	O16     4.6032    -2.3938   -12.7412	O.3	1	noname	-0.3911
19	O17     7.8419     1.1158   -13.3886	O.3	1	noname	-0.2132
20	O18     6.1526     0.7267   -14.8264	O.2	1	noname	-0.2485
21	O19     7.0207     4.1998    -4.8005	O.2	1	noname	-0.2899
22	N1    -4.3489     2.1438   -15.5223	N.3	1	noname	-0.2923
23	N2    -8.0398     3.1292   -15.5567	N.3	1	noname	-0.2914
24	N3    -3.0033     3.7825   -18.4930	N.3	1	noname	-0.2914
25	N4    -5.9569     4.7996   -17.4414	N.3	1	noname	-0.2914
26	N5    -3.0668    -0.6128   -13.6503	N.3	1	noname	-0.0672
27	N6    -0.5585    -0.8015   -11.0654	N.3	1	noname	-0.0657
28	N7     0.3846     1.8329   -10.7338	N.3	1	noname	-0.0659
29	N8     2.1978     4.7362    -9.3954	N.3	1	noname	-0.0660
30	N9     6.3536     0.7686    -8.1755	N.3	1	noname	-0.0650
31	N10     5.7800    -0.2108   -11.5232	N.3	1	noname	-0.0638
32	N11     4.1126     5.0348    -6.8197	N.3	1	noname	-0.0663
33	N12     6.0202     2.8924    -6.3396	N.3	1	noname	-0.0647
34	N13     0.1248     9.1652    -6.1909	N.3	1	noname	-0.0759
35	N14     4.0105     7.5150    -0.3553	N.3	1	noname	-0.3304
36	C1    -3.7994     2.2278   -16.8743	C.3	1	noname	0.0116
37	C2    -5.8259     2.2151   -15.6254	C.3	1	noname	0.0116
38	C3    -6.7563     3.1838   -14.8221	C.3	1	noname	0.0116
39	C4    -3.0398     3.5576   -17.0357	C.3	1	noname	0.0116
40	C5    -3.8410     4.9046   -18.9854	C.3	1	noname	0.0116
41	C6    -8.3032     4.3611   -16.3428	C.3	1	noname	0.0116
42	C7    -5.3795     4.7619   -18.8148	C.3	1	noname	0.0116
43	C8    -7.4192     4.5814   -17.6127	C.3	1	noname	0.0116
44	C9    -4.2115     0.7660   -15.1025	C.3	1	noname	0.0725
45	C10    -1.6144     3.9257   -18.9661	C.3	1	noname	0.0849
46	C11    -9.1500     2.9131   -14.6082	C.3	1	noname	0.0849
47	C12    -5.5665     5.9585   -16.5732	C.3	1	noname	0.0849
48	C13    -3.2050     0.6542   -14.0557	C.2	1	noname	0.0477
49	C14    -9.3223     1.5277   -14.1218	C.2	1	noname	0.1422
50	C15    -0.8484     2.6698   -19.0984	C.2	1	noname	0.1422
51	C16    -5.8724     7.3350   -17.0123	C.2	1	noname	0.1422
52	C17    -1.8787    -1.1608   -13.1186	C.3	1	noname	0.0918
53	C18    -1.9413    -2.6931   -13.3639	C.3	1	noname	-0.0035
54	C19    -1.7776    -0.7888   -11.6806	C.2	1	noname	0.0497
55	C20    -2.0731    -3.1244   -14.7905	C.2	1	noname	-0.0541
56	C21    -0.3413    -0.3584    -9.7135	C.3	1	noname	0.0976
57	C22    -3.2733    -2.9511   -15.5360	C.2	1	noname	-0.0567
58	C23    -0.9838    -3.7554   -15.4414	C.2	1	noname	-0.0567
59	C24     0.5248    -1.4245    -8.9984	C.3	1	noname	0.0280
60	C25    -3.3660    -3.3665   -16.8764	C.2	1	noname	-0.0604
61	C26    -1.0864    -4.1855   -16.7790	C.2	1	noname	-0.0604
62	C27     0.2056     1.0278    -9.6272	C.2	1	noname	0.0498
63	C28    -2.2747    -3.9893   -17.5067	C.2	1	noname	-0.0616
64	C29     1.3780     2.8790   -10.8067	C.3	1	noname	0.0918
65	C30     1.5789     3.3461   -12.2700	C.3	1	noname	-0.0035
66	C31     1.1296     4.0294    -9.9015	C.2	1	noname	0.0496
67	C32     4.9682    -1.1480    -8.8100	C.3	1	noname	0.0280
68	C33     2.1312     2.3561   -13.2291	C.2	1	noname	-0.0660
69	C34     6.2667    -0.3437    -9.0810	C.3	1	noname	0.0976
70	C35     2.1122     5.6606    -8.2952	C.3	1	noname	0.0919
71	C36     1.3556     1.2563   -13.6784	C.2	1	noname	-0.0475
72	C37     3.3965     2.5641   -13.8089	C.2	1	noname	-0.0475
73	C38     6.6098     0.0375   -10.4697	C.2	1	noname	0.0506
74	C39     1.4219     6.9608    -8.8410	C.3	1	noname	-0.0016
75	C40     1.9153     0.3047   -14.5629	C.2	1	noname	-0.0312
76	C41     3.8802     1.7051   -14.8221	C.2	1	noname	-0.0312
77	C42     3.4910     5.8689    -7.7319	C.2	1	noname	0.0495
78	C43     6.6132     0.5866    -6.8431	C.2	1	noname	0.0508
79	C44     3.1758     0.5220   -15.1305	C.2	1	noname	-0.0019
80	C45     1.0935     8.0003    -7.8409	C.2	1	noname	-0.0315
81	C46     6.5556     1.6550    -5.8162	C.3	1	noname	0.1135
82	C47     6.1578    -0.6324   -12.8442	C.3	1	noname	0.1258
83	C48     5.3969     5.3086    -6.1852	C.3	1	noname	0.0878
84	C49     1.9095     9.0680    -7.5046	C.2	1	noname	-0.0322
85	C50    -0.0528     8.1399    -7.0465	C.2	1	noname	-0.1057
86	C51     5.7396     1.1058    -4.5826	C.3	1	noname	0.0755
87	C52     5.0163    -1.2656   -13.4981	C.3	1	noname	0.0766
88	C53     6.7234     0.4513   -13.7490	C.2	1	noname	0.1453
89	C54     6.1647     4.1038    -5.7218	C.2	1	noname	0.0499
90	C55     1.3276     9.7237    -6.4147	C.2	1	noname	-0.0886
91	C56     5.2247     6.4064    -5.0817	C.3	1	noname	-0.0288
92	C57     3.1355     9.5080    -8.0314	C.2	1	noname	-0.0400
93	C58     5.6208     1.9383    -3.2938	C.3	1	noname	-0.0369
94	C59     5.4185    -1.7144   -14.9044	C.3	1	noname	-0.0368
95	C60     2.0032    10.7577    -5.7618	C.2	1	noname	-0.0441
96	C61     4.4299     6.0160    -3.8171	C.3	1	noname	-0.0501
97	C62     3.8655    10.4838    -7.3360	C.2	1	noname	-0.0540
98	C63     3.3021    11.1160    -6.2043	C.2	1	noname	-0.0512
99	C64     4.6325     7.0154    -2.6646	C.3	1	noname	-0.0408
100	C65     3.8179     6.5655    -1.4502	C.3	1	noname	-0.0076
101	H1    -6.2410     1.2075   -15.5990	H	1	noname	0.0444
102	H2    -5.9998     2.5832   -16.6365	H	1	noname	0.0444
103	H3    -4.6114     2.1828   -17.6000	H	1	noname	0.0444
104	H4    -3.1253     1.3960   -17.0787	H	1	noname	0.0444
105	H5    -6.8985     2.7974   -13.8129	H	1	noname	0.0444
106	H6    -6.3595     4.1990   -14.8164	H	1	noname	0.0444
107	H7    -3.6043     4.3587   -16.5584	H	1	noname	0.0444
108	H8    -2.0467     3.4973   -16.5905	H	1	noname	0.0444
109	H9    -3.6080     5.0997   -20.0322	H	1	noname	0.0444
110	H10    -3.5389     5.7671   -18.3913	H	1	noname	0.0444
111	H11    -9.3561     4.3954   -16.6226	H	1	noname	0.0444
112	H12    -8.0907     5.1863   -15.6631	H	1	noname	0.0444
113	H13    -5.8843     5.4971   -19.4415	H	1	noname	0.0444
114	H14    -5.7085     3.8378   -19.2903	H	1	noname	0.0444
115	H15    -7.8393     5.3890   -18.2122	H	1	noname	0.0444
116	H16    -7.5502     3.7148   -18.2608	H	1	noname	0.0444
117	H17    -5.1683     0.4034   -14.7267	H	1	noname	0.0527
118	H18    -3.9505     0.1017   -15.9264	H	1	noname	0.0527
119	H19   -10.0820     3.2600   -15.0547	H	1	noname	0.0538
120	H20    -9.0315     3.5535   -13.7342	H	1	noname	0.0538
121	H21    -1.6077     4.4574   -19.9176	H	1	noname	0.0538
122	H22    -1.0531     4.5827   -18.3017	H	1	noname	0.0538
123	H23    -5.9531     5.8042   -15.5658	H	1	noname	0.0538
124	H24    -4.4804     5.9719   -16.4828	H	1	noname	0.0538
125	H25    -3.8124    -1.1994   -13.7784	H	1	noname	0.1318
126	H26    -1.0290    -0.7624   -13.6821	H	1	noname	0.0569
127	H27    -2.7544    -3.1219   -12.7781	H	1	noname	0.0337
128	H28    -0.9884    -3.0576   -12.9802	H	1	noname	0.0337
129	H29     0.2029    -1.1148   -11.5721	H	1	noname	0.1319
130	H30    -1.2721    -0.3493    -9.1482	H	1	noname	0.0575
131	H31    -4.1077    -2.5335   -15.1225	H	1	noname	0.0625
132	H32    -0.1019    -3.9206   -14.9530	H	1	noname	0.0625
133	H33    -0.0631    -2.3303    -8.8499	H	1	noname	0.0410
134	H34     0.7323    -1.0117    -8.0111	H	1	noname	0.0410
135	H35    -4.2322    -3.2270   -17.3942	H	1	noname	0.0622
136	H36    -0.2974    -4.6490   -17.2255	H	1	noname	0.0622
137	H37    -2.3464    -4.2994   -18.4787	H	1	noname	0.0622
138	H38    -0.1358     1.6406   -11.5278	H	1	noname	0.1319
139	H39     2.3030     2.4076   -10.4723	H	1	noname	0.0569
140	H40     0.6402     3.7423   -12.6571	H	1	noname	0.0337
141	H41     2.3224     4.1400   -12.2000	H	1	noname	0.0337
142	H42     4.9288    -1.4307    -7.7580	H	1	noname	0.0410
143	H43     4.9857    -2.0646    -9.3996	H	1	noname	0.0410
144	H44     3.0727     4.6108    -9.7948	H	1	noname	0.1319
145	H45     7.0792    -1.0380    -8.8612	H	1	noname	0.0575
146	H46     1.4761     5.2173    -7.5145	H	1	noname	0.0569
147	H47     0.3972     1.1008   -13.3497	H	1	noname	0.0626
148	H48     4.0328     3.2956   -13.4720	H	1	noname	0.0626
149	H49     6.2166     1.6646    -8.5207	H	1	noname	0.1319
150	H50     0.5216     6.6900    -9.3926	H	1	noname	0.0338
151	H51     2.1549     7.3702    -9.5362	H	1	noname	0.0338
152	H52     1.3722    -0.5161   -14.8177	H	1	noname	0.0650
153	H53     4.7231     1.9389   -15.3219	H	1	noname	0.0650
154	H54     4.8418    -0.2835   -11.2652	H	1	noname	0.1320
155	H55     3.6408     4.2475    -6.5391	H	1	noname	0.1318
156	H56     7.6077     1.8065    -5.5536	H	1	noname	0.0593
157	H57     6.9827    -1.3361   -12.7329	H	1	noname	0.0605
158	H58     3.1564    -1.1841   -16.0195	H	1	noname	0.2181
159	H59     6.0593     5.7499    -6.9320	H	1	noname	0.0566
160	H60    -0.9003     7.5653    -7.0842	H	1	noname	0.0792
161	H61     6.2199     0.1938    -4.2411	H	1	noname	0.0619
162	H62     5.5164     2.8796    -7.1689	H	1	noname	0.1319
163	H63     4.1946    -0.5526   -13.5653	H	1	noname	0.0619
164	H64    -0.5071     9.4615    -5.5098	H	1	noname	0.1522
165	H65     4.7867     7.3010    -5.5244	H	1	noname	0.0287
166	H66     6.2153     6.6833    -4.7210	H	1	noname	0.0287
167	H67     3.4977     9.1187    -8.8976	H	1	noname	0.0629
168	H68     6.6157     2.2262    -2.9542	H	1	noname	0.0257
169	H69     5.0315     2.8335    -3.4926	H	1	noname	0.0257
170	H70     5.1309     1.3448    -2.5218	H	1	noname	0.0257
171	H71     5.7356    -0.8483   -15.4853	H	1	noname	0.0257
172	H72     4.5663    -2.1871   -15.3926	H	1	noname	0.0257
173	H73     6.2402    -2.4274   -14.8371	H	1	noname	0.0257
174	H74     3.9653     1.5562    -5.3274	H	1	noname	0.2105
175	H75     3.8370    -2.8189   -13.1801	H	1	noname	0.2105
176	H76     7.9752     2.0430   -13.6764	H	1	noname	0.2213
177	H77     1.5842    11.2260    -4.9593	H	1	noname	0.0642
178	H78     3.3692     5.9517    -4.0600	H	1	noname	0.0268
179	H79     4.7609     5.0437    -3.4522	H	1	noname	0.0268
180	H80     4.8118    10.7220    -7.6494	H	1	noname	0.0622
181	H81     3.8304    11.8360    -5.7144	H	1	noname	0.0623
182	H82     4.3000     8.0047    -2.9789	H	1	noname	0.0279
183	H83     5.6890     7.0546    -2.3992	H	1	noname	0.0279
184	H84     2.7615     6.5263    -1.7156	H	1	noname	0.0425
185	H85     4.1505     5.5762    -1.1359	H	1	noname	0.0425
186	H86     3.4664     7.2144     0.4560	H	1	noname	0.1184
187	H87     3.6987     8.4426    -0.6499	H	1	noname	0.1184
188	H88   -10.7323     0.4046   -13.1947	H	1	noname	0.2213
189	H89     0.7686     1.9947   -20.1145	H	1	noname	0.2213
190	H90    -5.2527     9.2410   -16.6528	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	2	1
2	1	59	1
3	2	67	1
4	3	48	2
5	4	49	1
6	4	188	1
7	5	50	1
8	5	189	1
9	6	49	2
10	7	50	2
11	8	51	1
12	8	190	1
13	9	51	2
14	10	54	2
15	11	62	2
16	12	66	2
17	13	73	2
18	14	77	2
19	15	78	2
20	16	79	1
21	16	158	1
22	86	17	1
23	17	174	1
24	87	18	1
25	18	175	1
26	19	88	1
27	19	176	1
28	20	88	2
29	21	89	2
30	22	36	1
31	22	37	1
32	22	44	1
33	23	38	1
34	23	41	1
35	23	46	1
36	24	39	1
37	24	40	1
38	24	45	1
39	25	42	1
40	25	43	1
41	25	47	1
42	26	48	1
43	52	26	1
44	26	125	1
45	27	54	1
46	56	27	1
47	27	129	1
48	28	62	1
49	28	64	1
50	28	138	1
51	29	66	1
52	29	70	1
53	29	144	1
54	30	69	1
55	30	78	1
56	30	149	1
57	31	73	1
58	82	31	1
59	31	154	1
60	32	77	1
61	32	83	1
62	32	155	1
63	33	81	1
64	33	89	1
65	33	162	1
66	34	85	1
67	34	90	1
68	34	164	1
69	35	100	1
70	35	186	1
71	35	187	1
72	36	39	1
73	36	103	1
74	36	104	1
75	37	38	1
76	37	101	1
77	37	102	1
78	38	105	1
79	38	106	1
80	39	107	1
81	39	108	1
82	40	42	1
83	40	109	1
84	40	110	1
85	41	43	1
86	41	111	1
87	41	112	1
88	42	113	1
89	42	114	1
90	43	115	1
91	43	116	1
92	44	48	1
93	44	117	1
94	44	118	1
95	45	50	1
96	45	121	1
97	45	122	1
98	46	49	1
99	46	119	1
100	46	120	1
101	47	51	1
102	47	123	1
103	47	124	1
104	52	53	1
105	52	54	1
106	52	126	1
107	53	55	1
108	53	127	1
109	53	128	1
110	55	57	2
111	55	58	1
112	56	59	1
113	56	62	1
114	56	130	1
115	57	60	1
116	57	131	1
117	58	61	2
118	58	132	1
119	59	133	1
120	59	134	1
121	60	63	2
122	60	135	1
123	61	63	1
124	61	136	1
125	63	137	1
126	64	65	1
127	64	66	1
128	64	139	1
129	65	68	1
130	65	140	1
131	65	141	1
132	67	69	1
133	67	142	1
134	67	143	1
135	68	71	2
136	68	72	1
137	69	73	1
138	69	145	1
139	70	74	1
140	70	77	1
141	70	146	1
142	71	75	1
143	71	147	1
144	72	76	2
145	72	148	1
146	74	80	1
147	74	150	1
148	74	151	1
149	75	79	2
150	75	152	1
151	76	79	1
152	76	153	1
153	78	81	1
154	80	84	1
155	80	85	2
156	81	86	1
157	81	156	1
158	82	87	1
159	82	88	1
160	82	157	1
161	83	89	1
162	83	91	1
163	83	159	1
164	84	90	1
165	84	92	2
166	85	160	1
167	86	93	1
168	86	161	1
169	87	94	1
170	87	163	1
171	90	95	2
172	91	96	1
173	91	165	1
174	91	166	1
175	92	97	1
176	92	167	1
177	93	168	1
178	93	169	1
179	93	170	1
180	94	171	1
181	94	172	1
182	94	173	1
183	95	98	1
184	95	177	1
185	96	99	1
186	96	178	1
187	96	179	1
188	97	98	2
189	97	180	1
190	98	181	1
191	99	100	1
192	99	182	1
193	99	183	1
194	100	184	1
195	100	185	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
