@<TRIPOS>MOLECULE
118984409
163 165 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -3.3931   -38.9813     9.1609	O.3	1	noname	-0.3440
2	O2    -5.5715   -38.8749     8.1871	O.3	1	noname	-0.3423
3	O3   -11.6090   -21.9459    11.2484	O.3	1	noname	-0.2021
4	O4    -6.2774   -38.3468    10.8377	O.3	1	noname	-0.3860
5	O5    -2.2827   -38.9749    12.3366	O.3	1	noname	-0.3886
6	O6   -12.9314   -15.5715    11.7402	O.3	1	noname	-0.3922
7	O7    -7.6265   -41.4632     7.1816	O.3	1	noname	-0.3919
8	O8   -11.2038   -40.9924     9.1043	O.3	1	noname	-0.3916
9	O9    -9.4783   -40.5775     4.6582	O.3	1	noname	-0.2167
10	O10   -14.5864   -15.9396    13.8551	O.2	1	noname	-0.2976
11	O11   -10.9838   -39.1132     5.3996	O.2	1	noname	-0.2531
12	O12   -11.5607   -22.3825    13.4715	O.2	1	noname	-0.2513
13	O13   -14.3957   -36.8386    10.5800	O.3	1	noname	-0.3924
14	O14   -13.0458   -38.0622     8.4369	O.2	1	noname	-0.2978
15	O15   -15.0964   -34.6538    12.6377	O.3	1	noname	-0.3928
16	O16   -14.8973   -31.9605    13.9145	O.3	1	noname	-0.3924
17	O17   -13.3391   -24.2654    14.3231	O.2	1	noname	-0.2961
18	O18   -15.8566   -29.2612    14.0537	O.2	1	noname	-0.2986
19	N1    -4.7647   -37.2401    12.7708	N.3	1	noname	-0.3231
20	N2   -20.0459   -19.0060    14.0905	N.3	1	noname	-0.1532
21	C1   -10.5981   -19.8493    10.6375	C.3	1	noname	-0.0162
22	C2    -4.1061   -37.6409    11.5131	C.3	1	noname	0.0643
23	C3   -11.5126   -19.1193    11.6529	C.3	1	noname	-0.0431
24	C4   -11.7042   -17.5892    11.2438	C.3	1	noname	-0.0173
25	C5    -5.1621   -37.5902    10.3622	C.3	1	noname	0.1226
26	C6    -3.5300   -39.0705    11.6588	C.3	1	noname	0.0979
27	C7   -10.3289   -21.2797    11.1217	C.3	1	noname	0.0759
28	C8    -4.5725   -38.1446     8.9979	C.3	1	noname	0.1859
29	C9    -3.3714   -39.8561    10.3118	C.3	1	noname	0.0856
30	C10    -9.3711   -22.0994    10.1912	C.3	1	noname	0.0014
31	C11   -12.7222   -16.9068    12.2087	C.3	1	noname	0.0639
32	C12   -11.2467   -19.8110     9.2165	C.3	1	noname	-0.0600
33	C13    -6.7820   -38.2186     7.7240	C.3	1	noname	0.0817
34	C14   -10.3309   -16.7658    11.0746	C.3	1	noname	-0.0600
35	C15    -7.6143   -39.1087     6.7752	C.3	1	noname	0.0042
36	C16    -8.3725   -40.2873     7.4934	C.3	1	noname	0.0716
37	C17    -4.4068   -41.0024    10.2015	C.3	1	noname	-0.0359
38	C18    -9.8868   -40.4724     7.0820	C.3	1	noname	0.0972
39	C19   -14.0737   -17.6197    12.2683	C.3	1	noname	0.0371
40	C20    -7.8946   -21.6382    10.2749	C.3	1	noname	-0.0565
41	C21   -10.9864   -40.0050     8.1052	C.3	1	noname	0.0756
42	C22    -9.5067   -23.4786    10.5580	C.2	1	noname	-0.0742
43	C23    -6.4717   -36.9518     7.0622	C.2	1	noname	-0.0584
44	C24   -10.7834   -38.6429     8.8339	C.3	1	noname	0.0332
45	C25   -14.9655   -16.9548    13.2088	C.2	1	noname	0.0879
46	C26   -10.1741   -40.0297     5.6844	C.2	1	noname	0.1390
47	C27   -12.1617   -22.4604    12.3719	C.2	1	noname	0.1449
48	C28   -12.0068   -37.8627     9.1097	C.2	1	noname	0.1362
49	C29   -12.0088   -36.7969    10.1280	C.3	1	noname	0.0324
50	C30    -9.0926   -24.5199     9.8415	C.2	1	noname	-0.0687
51	C31   -13.3207   -35.9812    10.2043	C.3	1	noname	0.0634
52	C32   -13.1759   -34.8253    11.2057	C.3	1	noname	-0.0003
53	C33   -13.4770   -23.0968    12.2638	C.3	1	noname	0.0924
54	C34   -14.4802   -34.0547    11.5023	C.3	1	noname	0.0590
55	C35   -16.2397   -17.5040    13.4187	C.2	1	noname	-0.0531
56	C36    -6.7054   -35.8386     7.7476	C.2	1	noname	-0.0609
57	C37   -14.0987   -32.5804    11.7428	C.3	1	noname	-0.0003
58	C38   -15.0884   -31.7020    12.5308	C.3	1	noname	0.0634
59	C39   -13.7514   -24.2484    13.1346	C.2	1	noname	0.1396
60	C40    -9.3259   -25.7442    10.3536	C.2	1	noname	-0.0641
61	C41   -14.5858   -25.3133    12.5661	C.3	1	noname	0.0070
62	C42   -14.7381   -30.2420    12.1791	C.3	1	noname	0.0323
63	C43   -14.7167   -26.6190    13.3716	C.3	1	noname	-0.0395
64	C44   -17.0994   -16.8571    14.3318	C.2	1	noname	-0.0213
65	C45   -16.6877   -18.6776    12.7392	C.2	1	noname	-0.0213
66	C46    -6.5220   -34.6174     7.2540	C.2	1	noname	-0.0623
67	C47   -15.0258   -27.7703    12.3966	C.3	1	noname	0.0066
68	C48   -15.2268   -29.1063    12.9790	C.2	1	noname	0.1343
69	C49   -18.3811   -17.3639    14.5548	C.2	1	noname	-0.0574
70	C50   -17.9654   -19.1791    12.9662	C.2	1	noname	-0.0574
71	C51    -8.9015   -26.8283     9.7265	C.2	1	noname	-0.0625
72	C52   -18.8166   -18.5220    13.8751	C.2	1	noname	-0.0154
73	C53    -7.0482   -33.5949     7.9285	C.2	1	noname	-0.0623
74	C54    -9.1259   -28.0457    10.2364	C.2	1	noname	-0.0622
75	C55    -6.9071   -32.3334     7.5406	C.2	1	noname	-0.0622
76	C56    -8.6162   -29.0854     9.5797	C.2	1	noname	-0.0622
77	C57    -7.4516   -31.3147     8.2071	C.2	1	noname	-0.0622
78	C58    -8.7711   -30.3424     9.9937	C.2	1	noname	-0.0622
79	C59    -8.2280   -31.3795     9.3521	C.2	1	noname	-0.0622
80	H1    -9.6159   -19.3788    10.6318	H	1	noname	0.0327
81	H2    -3.3150   -36.9299    11.2775	H	1	noname	0.0519
82	H3   -12.4438   -19.6923    11.6706	H	1	noname	0.0274
83	H4   -11.0860   -19.1269    12.6665	H	1	noname	0.0274
84	H5   -12.2590   -17.5363    10.2994	H	1	noname	0.0326
85	H6    -5.4524   -36.5330    10.2041	H	1	noname	0.0671
86	H7    -4.1859   -39.6301    12.3357	H	1	noname	0.0645
87	H8    -9.8566   -21.1943    12.1113	H	1	noname	0.0618
88	H9    -4.1813   -37.2971     8.4127	H	1	noname	0.0951
89	H10    -2.3864   -40.3406    10.3036	H	1	noname	0.0629
90	H11    -9.6753   -22.0384     9.1490	H	1	noname	0.0370
91	H12   -12.2671   -16.8963    13.1997	H	1	noname	0.0607
92	H13   -10.6091   -20.2512     8.4683	H	1	noname	0.0234
93	H14   -12.2178   -20.3244     9.2520	H	1	noname	0.0234
94	H15   -11.3796   -18.8082     8.8236	H	1	noname	0.0234
95	H16    -7.4715   -38.0487     8.5877	H	1	noname	0.0650
96	H17   -10.5546   -15.7399    10.7701	H	1	noname	0.0234
97	H18    -9.6681   -17.2161    10.3344	H	1	noname	0.0234
98	H19    -9.8841   -16.8032    12.0780	H	1	noname	0.0234
99	H20    -8.3547   -38.4406     6.3156	H	1	noname	0.0323
100	H21    -6.9290   -39.4889     5.9856	H	1	noname	0.0323
101	H22    -8.3018   -40.2157     8.5933	H	1	noname	0.0610
102	H23    -4.3323   -41.6568    11.0735	H	1	noname	0.0258
103	H24    -5.4135   -40.5937    10.1742	H	1	noname	0.0258
104	H25    -4.2349   -41.5859     9.2987	H	1	noname	0.0258
105	H26   -10.0339   -41.5518     7.0302	H	1	noname	0.0463
106	H27   -14.4990   -17.6701    11.2525	H	1	noname	0.0377
107	H28   -13.9629   -18.6295    12.6688	H	1	noname	0.0377
108	H29    -5.5656   -37.8690    12.9038	H	1	noname	0.1188
109	H30    -5.1770   -36.3177    12.6360	H	1	noname	0.1188
110	H31    -7.2912   -22.2168     9.5767	H	1	noname	0.0237
111	H32    -7.5117   -21.7837    11.2853	H	1	noname	0.0237
112	H33    -7.7843   -20.5892    10.0041	H	1	noname	0.0237
113	H34   -11.9267   -39.9775     7.5555	H	1	noname	0.0614
114	H35    -7.0116   -38.1918    10.2453	H	1	noname	0.2107
115	H36    -2.4209   -38.5740    13.2201	H	1	noname	0.2106
116	H37    -9.9502   -23.6650    11.4247	H	1	noname	0.0579
117	H38   -10.2391   -38.8060     9.7641	H	1	noname	0.0373
118	H39   -10.1471   -37.9897     8.2368	H	1	noname	0.0373
119	H40    -6.1044   -36.9058     6.1043	H	1	noname	0.0603
120	H41   -13.2891   -15.5975    10.8282	H	1	noname	0.2104
121	H42    -6.7109   -41.3680     7.5179	H	1	noname	0.2104
122	H43   -11.7916   -37.2278    11.1054	H	1	noname	0.0373
123	H44   -11.1643   -36.1497     9.8914	H	1	noname	0.0373
124	H45    -8.6165   -24.4003     8.9644	H	1	noname	0.0619
125	H46   -13.5241   -35.5537     9.2200	H	1	noname	0.0605
126	H47   -12.7569   -35.2029    12.1384	H	1	noname	0.0319
127	H48   -12.4485   -34.1406    10.7697	H	1	noname	0.0319
128	H49   -13.6625   -23.3737    11.2260	H	1	noname	0.0453
129	H50   -14.1548   -22.3319    12.6427	H	1	noname	0.0453
130	H51   -15.1729   -34.1028    10.6560	H	1	noname	0.0602
131	H52   -10.3689   -41.1536     9.5915	H	1	noname	0.2104
132	H53    -7.0751   -35.9363     8.6850	H	1	noname	0.0620
133	H54   -13.8698   -32.1041    10.7894	H	1	noname	0.0319
134	H55   -13.1802   -32.5636    12.3294	H	1	noname	0.0319
135	H56   -16.1175   -31.9188    12.2401	H	1	noname	0.0605
136	H57    -9.8184   -25.8626    11.2191	H	1	noname	0.0622
137	H58   -14.9491   -30.0616    11.1250	H	1	noname	0.0373
138	H59   -13.6541   -30.1440    12.2388	H	1	noname	0.0373
139	H60   -15.5786   -24.9197    12.3481	H	1	noname	0.0346
140	H61   -14.2254   -25.5339    11.5613	H	1	noname	0.0346
141	H62    -9.5137   -40.1721     3.7600	H	1	noname	0.2213
142	H63   -15.5309   -26.5227    14.0899	H	1	noname	0.0275
143	H64   -13.7910   -26.8609    13.8937	H	1	noname	0.0275
144	H65   -16.8006   -16.0121    14.8360	H	1	noname	0.0630
145	H66   -16.1107   -19.1957    12.0660	H	1	noname	0.0630
146	H67   -15.8888   -27.5069    11.7852	H	1	noname	0.0346
147	H68   -14.2187   -27.8648    11.6701	H	1	noname	0.0346
148	H69    -6.0156   -34.4747     6.4107	H	1	noname	0.0622
149	H70   -14.2069   -37.2344    11.4564	H	1	noname	0.2104
150	H71   -15.9288   -34.1801    12.8456	H	1	noname	0.2104
151	H72   -18.9873   -16.8781    15.2154	H	1	noname	0.0639
152	H73   -18.2548   -20.0207    12.4595	H	1	noname	0.0639
153	H74    -8.4048   -26.7172     8.8640	H	1	noname	0.0622
154	H75   -13.9756   -31.7397    14.1638	H	1	noname	0.2104
155	H76    -7.5536   -33.7978     8.7560	H	1	noname	0.0622
156	H77    -9.6491   -28.1912    11.0756	H	1	noname	0.0622
157	H78    -6.3739   -32.1162     6.7274	H	1	noname	0.0622
158	H79   -20.5046   -18.4473    14.7373	H	1	noname	0.1242
159	H80   -20.5423   -19.0101    13.2571	H	1	noname	0.1242
160	H81    -8.1069   -28.8843     8.7553	H	1	noname	0.0622
161	H82    -7.2283   -30.4577     7.7685	H	1	noname	0.0622
162	H83    -9.3102   -30.5362    10.8112	H	1	noname	0.0622
163	H84    -8.4491   -32.2370     9.7985	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	28	1
2	1	29	1
3	28	2	1
4	33	2	1
5	3	27	1
6	3	47	1
7	25	4	1
8	4	114	1
9	26	5	1
10	5	115	1
11	31	6	1
12	6	120	1
13	36	7	1
14	7	121	1
15	41	8	1
16	8	131	1
17	9	46	1
18	9	141	1
19	10	45	2
20	11	46	2
21	12	47	2
22	51	13	1
23	13	149	1
24	14	48	2
25	54	15	1
26	15	150	1
27	58	16	1
28	16	154	1
29	17	59	2
30	18	68	2
31	22	19	1
32	19	108	1
33	19	109	1
34	20	72	1
35	20	158	1
36	20	159	1
37	21	23	1
38	21	27	1
39	21	32	1
40	21	80	1
41	22	25	1
42	22	26	1
43	22	81	1
44	23	24	1
45	23	82	1
46	23	83	1
47	24	31	1
48	24	34	1
49	24	84	1
50	25	28	1
51	25	85	1
52	26	29	1
53	26	86	1
54	27	30	1
55	27	87	1
56	28	88	1
57	29	37	1
58	29	89	1
59	30	40	1
60	30	42	1
61	30	90	1
62	31	39	1
63	31	91	1
64	32	92	1
65	32	93	1
66	32	94	1
67	33	35	1
68	33	43	1
69	33	95	1
70	34	96	1
71	34	97	1
72	34	98	1
73	35	36	1
74	35	99	1
75	35	100	1
76	36	38	1
77	36	101	1
78	37	102	1
79	37	103	1
80	37	104	1
81	38	41	1
82	38	46	1
83	38	105	1
84	39	45	1
85	39	106	1
86	39	107	1
87	40	110	1
88	40	111	1
89	40	112	1
90	41	44	1
91	41	113	1
92	42	50	2
93	42	116	1
94	43	56	2
95	43	119	1
96	44	48	1
97	44	117	1
98	44	118	1
99	45	55	1
100	47	53	1
101	48	49	1
102	49	51	1
103	49	122	1
104	49	123	1
105	50	60	1
106	50	124	1
107	51	52	1
108	51	125	1
109	52	54	1
110	52	126	1
111	52	127	1
112	53	59	1
113	53	128	1
114	53	129	1
115	54	57	1
116	54	130	1
117	55	64	2
118	55	65	1
119	56	66	1
120	56	132	1
121	57	58	1
122	57	133	1
123	57	134	1
124	58	62	1
125	58	135	1
126	59	61	1
127	60	71	2
128	60	136	1
129	61	63	1
130	61	139	1
131	61	140	1
132	62	68	1
133	62	137	1
134	62	138	1
135	63	67	1
136	63	142	1
137	63	143	1
138	64	69	1
139	64	144	1
140	65	70	2
141	65	145	1
142	66	73	2
143	66	148	1
144	67	68	1
145	67	146	1
146	67	147	1
147	69	72	2
148	69	151	1
149	70	72	1
150	70	152	1
151	71	74	1
152	71	153	1
153	73	75	1
154	73	155	1
155	74	76	2
156	74	156	1
157	75	77	2
158	75	157	1
159	76	78	1
160	76	160	1
161	77	79	1
162	77	161	1
163	78	79	2
164	78	162	1
165	79	163	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
