@<TRIPOS>MOLECULE
118984420
165 167 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    15.1198    -1.7287    -5.0966	O.3	1	noname	-0.3440
2	O2    16.7467    -2.5649    -3.6875	O.3	1	noname	-0.3423
3	O3    14.6365    14.0824     0.5854	O.3	1	noname	-0.2034
4	O4    18.5274    -1.1837    -5.4762	O.3	1	noname	-0.3860
5	O5    15.0180    -0.2279    -8.0027	O.3	1	noname	-0.3886
6	O6    17.2652    10.8388     6.9362	O.3	1	noname	-0.3922
7	O7    19.2962    -5.8582    -2.7820	O.3	1	noname	-0.3919
8	O8    21.5157    -2.4345    -4.3246	O.3	1	noname	-0.3916
9	O9    15.1709    16.2328     1.1095	O.2	1	noname	-0.2531
10	O10    20.5641    -4.1994    -0.1260	O.3	1	noname	-0.2167
11	O11    15.0761    10.6615     8.7217	O.2	1	noname	-0.2976
12	O12    18.0836    15.2962    -0.4244	O.3	1	noname	-0.3924
13	O13    22.1701    -5.3893    -1.0723	O.2	1	noname	-0.2531
14	O14    21.4956     2.5488    -4.3845	O.3	1	noname	-0.3924
15	O15    21.3244     5.3445    -4.2422	O.3	1	noname	-0.3928
16	O16    22.6565     0.1111    -3.2044	O.2	1	noname	-0.2978
17	O17    21.0873     8.1493    -3.4288	O.3	1	noname	-0.3924
18	O18    19.8560    10.2001    -1.1430	O.2	1	noname	-0.2986
19	N1    17.6619     0.9693    -7.0354	N.3	1	noname	-0.3231
20	N2    12.2030    15.1566    11.9577	N.3	1	noname	-0.1532
21	C1    15.5678    13.0388     2.5685	C.3	1	noname	-0.0162
22	C2    15.2219    12.4113     3.9666	C.3	1	noname	-0.0431
23	C3    16.4403    11.8467     4.8291	C.3	1	noname	-0.0173
24	C4    14.2334    13.5024     1.8568	C.3	1	noname	0.0758
25	C5    16.6756     0.1704    -6.2950	C.3	1	noname	0.0643
26	C6    17.3276    -0.4910    -5.0587	C.3	1	noname	0.1226
27	C7    16.0115    -0.8982    -7.2273	C.3	1	noname	0.0979
28	C8    16.2551    -1.3514    -4.2977	C.3	1	noname	0.1859
29	C9    15.3825    -2.1173    -6.4532	C.3	1	noname	0.0856
30	C10    13.2136    12.3140     1.5740	C.3	1	noname	0.0014
31	C11    16.0876    11.2606     6.2491	C.3	1	noname	0.0639
32	C12    16.6330    14.1684     2.8246	C.3	1	noname	-0.0600
33	C13    17.2198    10.7586     4.0121	C.3	1	noname	-0.0600
34	C14    17.7804    -2.4351    -2.6990	C.3	1	noname	0.0817
35	C15    18.2488    -3.8037    -2.1472	C.3	1	noname	0.0042
36	C16    19.4293    -4.4405    -2.9482	C.3	1	noname	0.0716
37	C17    15.3383    12.3289     7.0688	C.3	1	noname	0.0371
38	C18    16.1619    -3.4706    -6.5553	C.3	1	noname	-0.0359
39	C19    20.9150    -4.0435    -2.5770	C.3	1	noname	0.0972
40	C20    11.7590    12.7592     1.3174	C.3	1	noname	-0.0565
41	C21    13.6747    11.5333     0.4266	C.2	1	noname	-0.0742
42	C22    21.5422    -2.6224    -2.9045	C.3	1	noname	0.0756
43	C23    21.0633    -1.3072    -2.2019	C.3	1	noname	0.0332
44	C24    17.2936    -1.6729    -1.5792	C.2	1	noname	-0.0584
45	C25    15.1710    15.3000     0.2955	C.2	1	noname	0.1424
46	C26    14.8764    11.8548     8.3716	C.2	1	noname	0.0879
47	C27    15.6896    15.5656    -1.0454	C.3	1	noname	0.0597
48	C28    21.2555    -4.5525    -1.2207	C.2	1	noname	0.1390
49	C29    17.0904    15.0270    -1.4181	C.3	1	noname	0.0634
50	C30    14.2488    10.3322     0.5608	C.2	1	noname	-0.0687
51	C31    21.5372     0.0236    -2.6830	C.2	1	noname	0.1362
52	C32    20.6995     1.2412    -2.5199	C.3	1	noname	0.0324
53	C33    21.1709     2.6398    -3.0040	C.3	1	noname	0.0634
54	C34    20.0953     3.7639    -2.8550	C.3	1	noname	-0.0003
55	C35    17.0607    13.5570    -1.9394	C.3	1	noname	-0.0260
56	C36    20.6093     5.2247    -3.0214	C.3	1	noname	0.0590
57	C37    14.1814    12.7246     9.2353	C.2	1	noname	-0.0531
58	C38    19.4975     6.3139    -3.0304	C.3	1	noname	-0.0003
59	C39    17.9035    -0.5261    -1.2638	C.2	1	noname	-0.0609
60	C40    18.0571    12.4972    -1.3940	C.3	1	noname	-0.0439
61	C41    19.9682     7.7513    -2.6345	C.3	1	noname	0.0634
62	C42    18.0015    11.1952    -2.2439	C.3	1	noname	0.0062
63	C43    18.8500     8.8302    -2.7817	C.3	1	noname	0.0323
64	C44    14.7216     9.5825    -0.4728	C.2	1	noname	-0.0641
65	C45    18.9632    10.0904    -2.0014	C.2	1	noname	0.1343
66	C46    13.3421    13.7823     8.7800	C.2	1	noname	-0.0213
67	C47    14.3471    12.5232    10.6191	C.2	1	noname	-0.0213
68	C48    17.5140     0.2304    -0.2470	C.2	1	noname	-0.0623
69	C49    12.6796    14.6014     9.6988	C.2	1	noname	-0.0574
70	C50    13.6825    13.3396    11.5336	C.2	1	noname	-0.0574
71	C51    15.2641     8.3915    -0.2021	C.2	1	noname	-0.0625
72	C52    12.8463    14.3781    11.0778	C.2	1	noname	-0.0154
73	C53    17.7295     1.5493    -0.3038	C.2	1	noname	-0.0623
74	C54    15.7139     7.5235    -1.1146	C.2	1	noname	-0.0622
75	C55    17.1381     2.3706     0.5734	C.2	1	noname	-0.0622
76	C56    15.9657     6.2460    -0.7690	C.2	1	noname	-0.0622
77	C57    16.8364     3.5999     0.1694	C.2	1	noname	-0.0622
78	C58    15.7545     5.6559     0.4820	C.2	1	noname	-0.0622
79	C59    16.1474     4.4605     0.9259	C.2	1	noname	-0.0622
80	H1    16.0082    12.2800     1.9160	H	1	noname	0.0327
81	H2    14.6731    13.2059     4.4905	H	1	noname	0.0274
82	H3    14.5325    11.5772     3.8960	H	1	noname	0.0274
83	H4    17.1356    12.6631     5.0715	H	1	noname	0.0326
84	H5    13.6965    14.2490     2.4667	H	1	noname	0.0618
85	H6    15.9272     0.8711    -5.9166	H	1	noname	0.0519
86	H7    17.6789     0.2858    -4.3803	H	1	noname	0.0671
87	H8    16.7525    -1.2578    -7.9434	H	1	noname	0.0645
88	H9    15.8092    -0.7206    -3.5260	H	1	noname	0.0951
89	H10    14.3954    -2.2906    -6.8691	H	1	noname	0.0629
90	H11    13.0805    11.6626     2.4449	H	1	noname	0.0370
91	H12    15.4272    10.4038     6.1149	H	1	noname	0.0607
92	H13    17.0337    14.5639     1.8960	H	1	noname	0.0234
93	H14    17.4964    13.8369     3.4042	H	1	noname	0.0234
94	H15    16.1810    14.9867     3.3826	H	1	noname	0.0234
95	H16    18.0697    10.3834     4.5860	H	1	noname	0.0234
96	H17    17.5988    11.1487     3.0643	H	1	noname	0.0234
97	H18    16.5567     9.9196     3.7944	H	1	noname	0.0234
98	H19    18.6400    -1.9688    -3.1786	H	1	noname	0.0650
99	H20    18.5504    -3.7156    -1.1083	H	1	noname	0.0323
100	H21    17.3671    -4.4532    -2.1185	H	1	noname	0.0323
101	H22    19.2604    -4.2564    -4.0168	H	1	noname	0.0610
102	H23    15.9478    13.2332     7.1794	H	1	noname	0.0377
103	H24    14.4426    12.5927     6.5204	H	1	noname	0.0377
104	H25    16.3611    -3.7021    -7.6004	H	1	noname	0.0258
105	H26    17.1137    -3.4517    -6.0343	H	1	noname	0.0258
106	H27    15.5260    -4.2951    -6.1899	H	1	noname	0.0258
107	H28    21.4795    -4.6910    -3.2599	H	1	noname	0.0463
108	H29    18.0526     1.6413    -6.3730	H	1	noname	0.1188
109	H30    18.4214     0.3302    -7.2756	H	1	noname	0.1188
110	H31    11.1121    11.8805     1.1841	H	1	noname	0.0237
111	H32    11.3944    13.3151     2.1833	H	1	noname	0.0237
112	H33    11.7002    13.3899     0.4259	H	1	noname	0.0237
113	H34    13.6048    11.9128    -0.4950	H	1	noname	0.0579
114	H35    22.6009    -2.6979    -2.6306	H	1	noname	0.0614
115	H36    18.2730    -1.8487    -6.1665	H	1	noname	0.2107
116	H37    15.4405     0.4778    -8.5354	H	1	noname	0.2106
117	H38    17.8669    11.6035     7.0529	H	1	noname	0.2104
118	H39    21.2323    -1.3866    -1.1280	H	1	noname	0.0373
119	H40    19.9786    -1.2496    -2.2927	H	1	noname	0.0373
120	H41    16.5078    -2.0109    -1.0612	H	1	noname	0.0603
121	H42    15.6467    16.6361    -1.2461	H	1	noname	0.0399
122	H43    15.0364    15.0581    -1.7553	H	1	noname	0.0399
123	H44    17.3631    15.6485    -2.2729	H	1	noname	0.0605
124	H45    14.3379     9.9727     1.4953	H	1	noname	0.0619
125	H46    18.4296    -6.1486    -3.1358	H	1	noname	0.2104
126	H47    20.3565     1.3106    -1.4876	H	1	noname	0.0373
127	H48    19.7894     0.9977    -3.0680	H	1	noname	0.0373
128	H49    22.0582     2.9366    -2.4399	H	1	noname	0.0605
129	H50    19.5947     3.6624    -1.8921	H	1	noname	0.0319
130	H51    19.3539     3.5645    -3.6287	H	1	noname	0.0319
131	H52    17.0908    13.5572    -3.0290	H	1	noname	0.0293
132	H53    16.0392    13.1947    -1.8235	H	1	noname	0.0293
133	H54    21.2909     5.4215    -2.1964	H	1	noname	0.0602
134	H55    18.6817     6.0058    -2.3765	H	1	noname	0.0319
135	H56    19.1113     6.3360    -4.0494	H	1	noname	0.0319
136	H57    22.0397    -3.1405    -4.7574	H	1	noname	0.2104
137	H58    18.6210    -0.2082    -1.8532	H	1	noname	0.0620
138	H59    19.0683    12.9034    -1.4173	H	1	noname	0.0272
139	H60    17.8571    12.2826    -0.3442	H	1	noname	0.0272
140	H61    20.2901     7.6954    -1.5902	H	1	noname	0.0605
141	H62    18.0030    11.4524    -3.3031	H	1	noname	0.0346
142	H63    17.0006    10.7721    -2.1578	H	1	noname	0.0346
143	H64    18.7104     9.0673    -3.8365	H	1	noname	0.0373
144	H65    17.8987     8.3981    -2.4712	H	1	noname	0.0373
145	H66    14.6615     9.8971    -1.4171	H	1	noname	0.0622
146	H67    20.7311    -4.6435     0.7341	H	1	noname	0.2213
147	H68    13.1840    13.9811     7.7853	H	1	noname	0.0630
148	H69    14.9659    11.7798    10.9709	H	1	noname	0.0630
149	H70    18.1643    16.2645    -0.2971	H	1	noname	0.2104
150	H71    17.0088    -0.1681     0.5170	H	1	noname	0.0622
151	H72    20.7034     2.2683    -4.8886	H	1	noname	0.2104
152	H73    20.7325     5.1212    -4.9907	H	1	noname	0.2104
153	H74    12.0761    15.3551     9.3513	H	1	noname	0.0639
154	H75    13.8217    13.1587    12.5287	H	1	noname	0.0639
155	H76    21.3688     9.0510    -3.1679	H	1	noname	0.2104
156	H77    15.3261     8.1621     0.7522	H	1	noname	0.0622
157	H78    18.2592     1.9370    -1.0564	H	1	noname	0.0622
158	H79    15.8752     7.8376    -2.0499	H	1	noname	0.0622
159	H80    12.4225    14.8749    12.8596	H	1	noname	0.1242
160	H81    12.4745    16.0793    11.8321	H	1	noname	0.1242
161	H82    16.8575     2.0291     1.4713	H	1	noname	0.0622
162	H83    16.3442     5.7011    -1.5158	H	1	noname	0.0622
163	H84    17.0980     3.8879    -0.7439	H	1	noname	0.0622
164	H85    15.2521     6.1401     1.1906	H	1	noname	0.0622
165	H86    15.9153     4.1885     1.8600	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	28	1
2	1	29	1
3	28	2	1
4	34	2	1
5	3	24	1
6	3	45	1
7	26	4	1
8	4	115	1
9	27	5	1
10	5	116	1
11	31	6	1
12	6	117	1
13	36	7	1
14	7	125	1
15	42	8	1
16	8	136	1
17	9	45	2
18	10	48	1
19	10	146	1
20	11	46	2
21	12	49	1
22	12	149	1
23	13	48	2
24	53	14	1
25	14	151	1
26	56	15	1
27	15	152	1
28	16	51	2
29	61	17	1
30	17	155	1
31	18	65	2
32	25	19	1
33	19	108	1
34	19	109	1
35	20	72	1
36	20	159	1
37	20	160	1
38	21	22	1
39	21	24	1
40	21	32	1
41	21	80	1
42	22	23	1
43	22	81	1
44	22	82	1
45	23	31	1
46	23	33	1
47	23	83	1
48	24	30	1
49	24	84	1
50	25	26	1
51	25	27	1
52	25	85	1
53	26	28	1
54	26	86	1
55	27	29	1
56	27	87	1
57	28	88	1
58	29	38	1
59	29	89	1
60	30	40	1
61	30	41	1
62	30	90	1
63	31	37	1
64	31	91	1
65	32	92	1
66	32	93	1
67	32	94	1
68	33	95	1
69	33	96	1
70	33	97	1
71	34	35	1
72	34	44	1
73	34	98	1
74	35	36	1
75	35	99	1
76	35	100	1
77	36	39	1
78	36	101	1
79	37	46	1
80	37	102	1
81	37	103	1
82	38	104	1
83	38	105	1
84	38	106	1
85	39	42	1
86	39	48	1
87	39	107	1
88	40	110	1
89	40	111	1
90	40	112	1
91	41	50	2
92	41	113	1
93	42	43	1
94	42	114	1
95	43	51	1
96	43	118	1
97	43	119	1
98	44	59	2
99	44	120	1
100	45	47	1
101	46	57	1
102	47	49	1
103	47	121	1
104	47	122	1
105	49	55	1
106	49	123	1
107	50	64	1
108	50	124	1
109	51	52	1
110	52	53	1
111	52	126	1
112	52	127	1
113	53	54	1
114	53	128	1
115	54	56	1
116	54	129	1
117	54	130	1
118	55	60	1
119	55	131	1
120	55	132	1
121	56	58	1
122	56	133	1
123	57	66	2
124	57	67	1
125	58	61	1
126	58	134	1
127	58	135	1
128	59	68	1
129	59	137	1
130	60	62	1
131	60	138	1
132	60	139	1
133	61	63	1
134	61	140	1
135	62	65	1
136	62	141	1
137	62	142	1
138	63	65	1
139	63	143	1
140	63	144	1
141	64	71	2
142	64	145	1
143	66	69	1
144	66	147	1
145	67	70	2
146	67	148	1
147	68	73	2
148	68	150	1
149	69	72	2
150	69	153	1
151	70	72	1
152	70	154	1
153	71	74	1
154	71	156	1
155	73	75	1
156	73	157	1
157	74	76	2
158	74	158	1
159	75	77	2
160	75	161	1
161	76	78	1
162	76	162	1
163	77	79	1
164	77	163	1
165	78	79	2
166	78	164	1
167	79	165	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1
