@<TRIPOS>MOLECULE
112500431
210 210 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     6.8752    15.4693    -8.5903	S	1	noname	0.0325
2	S2    19.1610    13.3986   -11.1495	S	1	noname	0.0325
3	S3     8.6153    30.3432    -6.3241	S	1	noname	0.0325
4	S4    20.8616    15.2273   -15.2465	S	1	noname	0.0325
5	O1    14.9605    21.1700    -5.3117	O.2	1	noname	-0.2900
6	O2    15.3573    21.5608    -9.2362	O.2	1	noname	-0.2900
7	O3    14.7907    16.6722    -6.9505	O.2	1	noname	-0.2900
8	O4    11.8196    20.1292    -8.6682	O.2	1	noname	-0.2900
9	O5    11.4457    23.7001    -9.8906	O.2	1	noname	-0.2900
10	O6    12.7237    17.0609   -12.8909	O.2	1	noname	-0.2900
11	O7    15.6706    27.0427   -12.6545	O.3	1	noname	-0.3911
12	O8    16.8771    21.0740   -17.2389	O.3	1	noname	-0.3911
13	O9    13.3809    27.7365   -11.7204	O.2	1	noname	-0.2899
14	O10    14.5821    23.1802   -14.3131	O.2	1	noname	-0.2900
15	O11    16.7178    21.0856   -12.9600	O.2	1	noname	-0.2892
16	O12    13.1727    19.2269   -16.6034	O.2	1	noname	-0.2899
17	O13    13.0836    16.3319   -19.4889	O.2	1	noname	-0.2961
18	O14     6.4301    15.1962    -6.9660	O.3	1	noname	-0.1424
19	O15     5.5991    15.9895    -9.4057	O.2	1	noname	-0.1569
20	O16     7.4479    14.1163    -9.2275	O.2	1	noname	-0.1569
21	O17    20.4924    13.9694   -12.0597	O.3	1	noname	-0.1424
22	O18     9.9921    31.0438    -5.6016	O.3	1	noname	-0.1424
23	O19    18.3136    12.4142   -12.0726	O.2	1	noname	-0.1569
24	O20    19.7469    12.6289    -9.8759	O.2	1	noname	-0.1569
25	O21     8.1294    31.2584    -7.5443	O.2	1	noname	-0.1569
26	O22     7.4540    30.2153    -5.2297	O.2	1	noname	-0.1569
27	O23    20.7954    14.4691   -16.7888	O.3	1	noname	-0.1424
28	O24    21.7355    14.2901   -14.2796	O.2	1	noname	-0.1569
29	O25    21.6159    16.6360   -15.4577	O.2	1	noname	-0.1569
30	N1    16.6195    20.8630    -6.8375	N.3	1	noname	-0.0664
31	N2    14.4920    18.4807    -5.5823	N.3	1	noname	-0.0664
32	N3    14.5943    23.4067    -8.0971	N.3	1	noname	-0.0663
33	N4    13.1236    18.2855    -8.5144	N.3	1	noname	-0.0663
34	N5    12.8115    18.5016   -11.3520	N.3	1	noname	-0.0663
35	N6    12.6879    25.5138    -9.4375	N.3	1	noname	-0.0663
36	N7    15.6253    19.1998   -12.6811	N.3	1	noname	-0.0656
37	N8    13.2779    22.8900   -12.4891	N.3	1	noname	-0.0739
38	N9    13.0473    25.5334   -12.2782	N.3	1	noname	-0.0647
39	N10     9.3358    16.2842    -7.8502	N.3	1	noname	-0.2995
40	N11    14.9218    20.0086   -15.6300	N.3	1	noname	-0.0647
41	N12    14.3186    17.2927   -17.9927	N.3	1	noname	-0.0721
42	N13    17.6030    15.4945   -11.8454	N.3	1	noname	-0.2995
43	N14    10.0762    28.7876    -7.9709	N.3	1	noname	-0.2995
44	N15    11.5574    23.4508    -4.8768	N.3	1	noname	-0.3303
45	N16    18.4826    16.1743   -15.8883	N.3	1	noname	-0.2995
46	C1    15.8297    18.9670    -5.4510	C.3	1	noname	0.0880
47	C2    16.6215    22.1942    -7.3830	C.3	1	noname	0.0880
48	C3    16.3620    18.8413    -3.9936	C.3	1	noname	-0.0265
49	C4    17.9825    22.4830    -8.0705	C.3	1	noname	-0.0265
50	C5    16.5867    17.3861    -3.4581	C.3	1	noname	-0.0451
51	C6    19.2313    22.5073    -7.1263	C.3	1	noname	-0.0451
52	C7    15.7793    20.3974    -5.8681	C.2	1	noname	0.0493
53	C8    12.7763    17.9168    -7.1655	C.3	1	noname	0.0890
54	C9    15.4948    22.3918    -8.3098	C.2	1	noname	0.0493
55	C10    13.1442    19.6324   -10.5937	C.3	1	noname	0.0890
56	C11    14.0635    17.5975    -6.5158	C.2	1	noname	0.0493
57	C12    11.7102    16.7873    -7.1399	C.3	1	noname	-0.0162
58	C13    13.1801    23.2604    -8.3675	C.3	1	noname	0.0890
59	C14    17.0422    17.4333    -1.9659	C.3	1	noname	-0.0627
60	C15    17.6114    16.5700    -4.3049	C.3	1	noname	-0.0627
61	C16    12.4453    20.8289   -11.3355	C.3	1	noname	-0.0157
62	C17    20.5186    22.7753    -7.9655	C.3	1	noname	-0.0627
63	C18    19.1160    23.5509    -5.9704	C.3	1	noname	-0.0627
64	C19    12.6699    19.3783    -9.2026	C.2	1	noname	0.0493
65	C20    10.8616    13.1424   -13.1279	C.3	1	noname	-0.0445
66	C21    14.8510    17.9921   -12.8888	C.3	1	noname	0.0890
67	C22    12.3336    22.8755    -7.0791	C.3	1	noname	-0.0164
68	C23    11.9734    26.3983   -10.3362	C.3	1	noname	0.0890
69	C24    11.8309    14.2048   -13.7271	C.3	1	noname	-0.0507
70	C25    10.3940    17.3092    -7.7739	C.3	1	noname	-0.0016
71	C26    13.2235    21.4689   -12.5139	C.3	1	noname	0.0047
72	C27    11.7991    14.3347   -15.2717	C.3	1	noname	-0.0526
73	C28    12.4190    24.1907    -9.2621	C.2	1	noname	0.0493
74	C29    15.5618    16.6409   -12.4841	C.3	1	noname	-0.0162
75	C30    13.4650    17.8994   -12.3509	C.2	1	noname	0.0493
76	C31    14.1159    25.1796   -13.1640	C.3	1	noname	0.1135
77	C32    11.5854    27.7009    -9.5972	C.3	1	noname	-0.0162
78	C33    12.7667    15.3845   -15.8512	C.3	1	noname	-0.0450
79	C34    16.2305    20.1309   -15.0745	C.3	1	noname	0.1135
80	C35     9.3740    13.4883   -13.5040	C.3	1	noname	-0.0535
81	C36    14.9416    17.6578   -16.7640	C.3	1	noname	0.0889
82	C37    12.8421    26.6262   -11.5086	C.2	1	noname	0.0500
83	C38    12.3300    24.0114    -5.9895	C.3	1	noname	-0.0057
84	C39    12.6522    15.4110   -17.3995	C.3	1	noname	0.0212
85	C40    15.5386    25.6218   -12.6442	C.3	1	noname	0.0755
86	C41    11.1052    13.0755   -11.5879	C.3	1	noname	-0.0625
87	C42    13.9916    23.6959   -13.3420	C.2	1	noname	0.0473
88	C43    16.1797    20.1295   -13.5659	C.2	1	noname	0.0506
89	C44    16.8483    16.7395   -11.6244	C.3	1	noname	-0.0016
90	C45    16.8984    21.3380   -15.8311	C.3	1	noname	0.0755
91	C46    10.4676    27.4853    -8.5578	C.3	1	noname	-0.0016
92	C47    16.4595    17.2965   -16.9114	C.3	1	noname	-0.0162
93	C48    14.3803    18.9905   -16.3540	C.2	1	noname	0.0500
94	C49    13.3764    16.3612   -18.2715	C.2	1	noname	0.0405
95	C50     8.3272    12.4655   -13.0345	C.3	1	noname	-0.0651
96	C51     8.1611    16.7531    -8.6209	C.3	1	noname	0.1318
97	C52    17.0835    16.5873   -15.6732	C.3	1	noname	-0.0016
98	C53    16.7754    25.1361   -13.4478	C.3	1	noname	-0.0369
99	C54    18.3723    21.6421   -15.4601	C.3	1	noname	-0.0369
100	C55    18.2400    14.8887   -10.6669	C.3	1	noname	0.1318
101	C56     9.0425    28.6803    -6.9232	C.3	1	noname	0.1318
102	C57    19.1345    15.5406   -14.7104	C.3	1	noname	0.1318
103	H1    16.5069    18.4439    -6.1333	H	1	noname	0.0566
104	H2    16.4837    22.8998    -6.5679	H	1	noname	0.0566
105	H3    15.6599    19.3569    -3.3286	H	1	noname	0.0290
106	H4    17.3094    19.3850    -3.9290	H	1	noname	0.0290
107	H5    17.9124    23.4502    -8.5686	H	1	noname	0.0290
108	H6    18.1434    21.7333    -8.8534	H	1	noname	0.0290
109	H7    15.6269    16.8613    -3.4880	H	1	noname	0.0298
110	H8    19.3364    21.5142    -6.6756	H	1	noname	0.0298
111	H9    12.3326    18.7727    -6.6423	H	1	noname	0.0566
112	H10    17.2679    20.2310    -7.1923	H	1	noname	0.1318
113	H11    13.8083    18.9485    -5.0771	H	1	noname	0.1318
114	H12    14.2218    19.7568   -10.5281	H	1	noname	0.0566
115	H13    11.5054    16.4830    -6.1091	H	1	noname	0.0300
116	H14    12.0659    15.9146    -7.6925	H	1	noname	0.0300
117	H15    13.1121    22.3243    -8.8900	H	1	noname	0.0566
118	H16    17.7689    15.5779    -3.8758	H	1	noname	0.0233
119	H17    17.2753    16.4331    -5.3341	H	1	noname	0.0233
120	H18    18.5693    17.0882    -4.3243	H	1	noname	0.0233
121	H19    17.1761    16.4257    -1.5635	H	1	noname	0.0233
122	H20    16.3051    17.9446    -1.3395	H	1	noname	0.0233
123	H21    17.9918    17.9662    -1.8782	H	1	noname	0.0233
124	H22    11.4306    20.5549   -11.6580	H	1	noname	0.0301
125	H23    12.3019    21.6036   -10.6169	H	1	noname	0.0301
126	H24    14.8965    24.1795    -7.5977	H	1	noname	0.1318
127	H25    13.7382    17.6907    -8.9749	H	1	noname	0.1318
128	H26    21.4059    22.7545    -7.3284	H	1	noname	0.0233
129	H27    20.4614    23.7552    -8.4472	H	1	noname	0.0233
130	H28    20.0255    23.5551    -5.3670	H	1	noname	0.0233
131	H29    18.2817    23.3325    -5.3006	H	1	noname	0.0233
132	H30    18.9727    24.5503    -6.3813	H	1	noname	0.0233
133	H31    20.6486    22.0177    -8.7448	H	1	noname	0.0233
134	H32    11.1221    12.1716   -13.5595	H	1	noname	0.0300
135	H33    14.6924    17.9791   -13.9566	H	1	noname	0.0566
136	H34    11.2882    22.4178    -7.2937	H	1	noname	0.0300
137	H35    12.8505    22.0301    -6.6186	H	1	noname	0.0300
138	H36    11.0380    25.9661   -10.7150	H	1	noname	0.0566
139	H37    11.5298    15.1593   -13.3134	H	1	noname	0.0269
140	H38    12.8601    14.0081   -13.4124	H	1	noname	0.0269
141	H39    10.0295    18.1561    -7.1809	H	1	noname	0.0429
142	H40    10.6108    17.6541    -8.7891	H	1	noname	0.0429
143	H41    11.9434    18.1390   -11.1491	H	1	noname	0.1318
144	H42    12.8826    21.0919   -13.4825	H	1	noname	0.0433
145	H43    14.2405    21.2018   -12.3713	H	1	noname	0.0433
146	H44    10.7999    14.6513   -15.5723	H	1	noname	0.0267
147	H45    12.0281    13.3684   -15.7334	H	1	noname	0.0267
148	H46    14.9041    15.9864   -11.8908	H	1	noname	0.0300
149	H47    15.7361    16.0708   -13.3995	H	1	noname	0.0300
150	H48    13.9293    25.6576   -14.1300	H	1	noname	0.0593
151	H49    11.2208    28.4351   -10.3203	H	1	noname	0.0300
152	H50    12.4622    28.1217    -9.0989	H	1	noname	0.0300
153	H51    12.4955    16.3662   -15.4550	H	1	noname	0.0271
154	H52    13.7739    15.1084   -15.5316	H	1	noname	0.0271
155	H53    13.4362    25.8824    -8.9473	H	1	noname	0.1318
156	H54    16.8584    19.3047   -15.3332	H	1	noname	0.0593
157	H55     9.1066    14.4763   -13.1206	H	1	noname	0.0266
158	H56     9.2525    13.5402   -14.5888	H	1	noname	0.0266
159	H57    14.5997    17.0332   -15.9792	H	1	noname	0.0566
160	H58    15.7964    19.4137   -11.7538	H	1	noname	0.1318
161	H59    11.8520    24.9206    -6.3654	H	1	noname	0.0426
162	H60    13.3415    24.2437    -5.6623	H	1	noname	0.0426
163	H61    11.5990    15.5768   -17.6194	H	1	noname	0.0361
164	H62    12.9152    14.4159   -17.7517	H	1	noname	0.0361
165	H63    12.8124    23.3234   -11.7613	H	1	noname	0.1310
166	H64    12.3775    24.8461   -12.1603	H	1	noname	0.1319
167	H65    15.6525    25.3044   -11.6027	H	1	noname	0.0619
168	H66    10.5161    12.2843   -11.1287	H	1	noname	0.0233
169	H67    10.8279    14.0164   -11.1193	H	1	noname	0.0233
170	H68    12.1597    12.9052   -11.3555	H	1	noname	0.0233
171	H69    16.5731    16.9024   -10.5794	H	1	noname	0.0429
172	H70    17.4796    17.5705   -11.9248	H	1	noname	0.0429
173	H71     9.7361    15.4990    -8.3703	H	1	noname	0.1235
174	H72    16.3153    22.2455   -15.6974	H	1	noname	0.0619
175	H73     9.6026    27.0306    -9.0530	H	1	noname	0.0429
176	H74    10.8357    26.8070    -7.7811	H	1	noname	0.0429
177	H75    16.5829    16.5667   -17.7126	H	1	noname	0.0300
178	H76    17.0350    18.1626   -17.2164	H	1	noname	0.0300
179	H77    14.3393    20.7744   -15.4804	H	1	noname	0.1319
180	H78    14.6226    17.7850   -18.7634	H	1	noname	0.1318
181	H79     7.3454    12.7342   -13.4277	H	1	noname	0.0230
182	H80     8.2904    12.4068   -11.9478	H	1	noname	0.0230
183	H81     8.5902    11.4946   -13.4359	H	1	noname	0.0230
184	H82     7.7394    17.6665    -8.1929	H	1	noname	0.0655
185	H83     8.4266    16.9246    -9.6661	H	1	noname	0.0655
186	H84    16.4850    15.6965   -15.4673	H	1	noname	0.0429
187	H85    17.0525    17.2341   -14.7997	H	1	noname	0.0429
188	H86    16.8369    24.0498   -13.4596	H	1	noname	0.0257
189	H87    16.7318    25.5048   -14.4759	H	1	noname	0.0257
190	H88    17.6931    25.5146   -12.9844	H	1	noname	0.0257
191	H89    16.9643    14.7851   -12.1992	H	1	noname	0.1235
192	H90    10.9194    29.1685    -7.5339	H	1	noname	0.1235
193	H91    18.4747    21.9032   -14.4098	H	1	noname	0.0257
194	H92    18.7343    22.4916   -16.0440	H	1	noname	0.0257
195	H93    18.9974    20.7738   -15.6729	H	1	noname	0.0257
196	H94    11.4625    24.1747    -4.1586	H	1	noname	0.1184
197	H95    10.6232    23.2668    -5.2668	H	1	noname	0.1184
198	H96    17.4855    14.6031    -9.9167	H	1	noname	0.0655
199	H97    18.9706    15.5748   -10.2318	H	1	noname	0.0655
200	H98     8.1342    28.2291    -7.3243	H	1	noname	0.0655
201	H99     9.4057    28.0955    -6.0773	H	1	noname	0.0655
202	H100    19.0043    17.0426   -16.0124	H	1	noname	0.1235
203	H101    15.5698    27.3084   -13.5936	H	1	noname	0.2105
204	H102    17.2793    21.8607   -17.6661	H	1	noname	0.2105
205	H103    18.6777    14.5899   -14.4246	H	1	noname	0.0655
206	H104    19.1960    16.2103   -13.8537	H	1	noname	0.0655
207	H105     6.3371    16.0964    -6.5900	H	1	noname	0.2384
208	H106    20.0645    14.3418   -12.8727	H	1	noname	0.2384
209	H107     9.7106    31.6968    -4.9273	H	1	noname	0.2384
210	H108    20.7106    13.4997   -16.6729	H	1	noname	0.2384
@<TRIPOS>BOND
1	1	18	1
2	1	19	2
3	1	20	2
4	1	96	1
5	2	21	1
6	2	23	2
7	2	24	2
8	2	100	1
9	3	22	1
10	3	25	2
11	3	26	2
12	3	101	1
13	4	27	1
14	4	28	2
15	4	29	2
16	4	102	1
17	5	52	2
18	6	54	2
19	7	56	2
20	8	64	2
21	9	73	2
22	10	75	2
23	85	11	1
24	11	203	1
25	90	12	1
26	12	204	1
27	13	82	2
28	14	87	2
29	15	88	2
30	16	93	2
31	17	94	2
32	18	207	1
33	21	208	1
34	22	209	1
35	27	210	1
36	30	47	1
37	30	52	1
38	30	112	1
39	31	46	1
40	31	56	1
41	31	113	1
42	32	54	1
43	32	58	1
44	32	126	1
45	33	53	1
46	33	64	1
47	33	127	1
48	55	34	1
49	34	75	1
50	34	143	1
51	35	68	1
52	35	73	1
53	35	155	1
54	66	36	1
55	36	88	1
56	36	160	1
57	37	71	1
58	37	87	1
59	37	165	1
60	38	76	1
61	38	82	1
62	38	166	1
63	39	70	1
64	39	96	1
65	39	173	1
66	79	40	1
67	40	93	1
68	40	179	1
69	81	41	1
70	41	94	1
71	41	180	1
72	42	89	1
73	42	100	1
74	42	191	1
75	43	91	1
76	43	101	1
77	43	192	1
78	44	83	1
79	44	196	1
80	44	197	1
81	45	97	1
82	45	102	1
83	45	202	1
84	46	48	1
85	46	52	1
86	46	103	1
87	47	49	1
88	47	54	1
89	47	104	1
90	48	50	1
91	48	105	1
92	48	106	1
93	49	51	1
94	49	107	1
95	49	108	1
96	50	59	1
97	50	60	1
98	50	109	1
99	51	62	1
100	51	63	1
101	51	110	1
102	53	56	1
103	53	57	1
104	53	111	1
105	55	61	1
106	55	64	1
107	55	114	1
108	57	70	1
109	57	115	1
110	57	116	1
111	58	67	1
112	58	73	1
113	58	117	1
114	59	121	1
115	59	122	1
116	59	123	1
117	60	118	1
118	60	119	1
119	60	120	1
120	61	71	1
121	61	124	1
122	61	125	1
123	62	128	1
124	62	129	1
125	62	133	1
126	63	130	1
127	63	131	1
128	63	132	1
129	65	69	1
130	65	80	1
131	65	86	1
132	65	134	1
133	66	74	1
134	66	75	1
135	66	135	1
136	67	83	1
137	67	136	1
138	67	137	1
139	68	77	1
140	68	82	1
141	68	138	1
142	69	72	1
143	69	139	1
144	69	140	1
145	70	141	1
146	70	142	1
147	71	144	1
148	71	145	1
149	72	78	1
150	72	146	1
151	72	147	1
152	74	89	1
153	74	148	1
154	74	149	1
155	76	85	1
156	76	87	1
157	76	150	1
158	77	91	1
159	77	151	1
160	77	152	1
161	78	84	1
162	78	153	1
163	78	154	1
164	79	88	1
165	79	90	1
166	79	156	1
167	80	95	1
168	80	157	1
169	80	158	1
170	81	92	1
171	81	93	1
172	81	159	1
173	83	161	1
174	83	162	1
175	84	94	1
176	84	163	1
177	84	164	1
178	85	98	1
179	85	167	1
180	86	168	1
181	86	169	1
182	86	170	1
183	89	171	1
184	89	172	1
185	90	99	1
186	90	174	1
187	91	175	1
188	91	176	1
189	92	97	1
190	92	177	1
191	92	178	1
192	95	181	1
193	95	182	1
194	95	183	1
195	96	184	1
196	96	185	1
197	97	186	1
198	97	187	1
199	98	188	1
200	98	189	1
201	98	190	1
202	99	193	1
203	99	194	1
204	99	195	1
205	100	198	1
206	100	199	1
207	101	200	1
208	101	201	1
209	102	205	1
210	102	206	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
