D0D8EY
06060700072D 1 1.00000 0.00000 0
96 97 0 1 0 999 V2000
1.0207 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
0.4862 0.5414 0.0000 C 0 0 1 0 0 0 0 0 0
1.0241 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
-0.0241 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
0.4862 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0
1.0448 1.5103 0.0000 O 0 0 0 0 0 0 0 0 0
-1.4759 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0
-2.0103 -0.1931 0.0000 C 0 0 1 0 0 0 0 0 0
-1.4724 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0
-2.5172 0.1793 0.0000 N 0 0 0 0 0 0 0 0 0
-2.0103 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0
-1.4517 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0
-1.4517 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0
-0.8931 -2.1103 0.0000 N 0 0 0 0 0 0 0 0 0
-0.8862 -2.7690 0.0000 C 0 0 0 0 0 0 0 0 0
-1.4345 -3.1103 0.0000 N 0 0 0 0 0 0 0 0 0
-0.3172 -3.0690 0.0000 N 0 0 0 0 0 0 0 0 0
4.9586 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
5.4655 0.5310 0.0000 C 0 0 2 0 0 0 0 0 0
6.0000 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
5.4655 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0
6.0034 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
6.0241 1.5103 0.0000 S 0 0 0 0 0 0 0 0 0
3.5138 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
2.9759 0.5414 0.0000 C 0 0 1 0 0 0 0 0 0
3.5138 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
2.4690 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
2.9793 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0
3.5345 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0
3.5345 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0
2.9793 2.4759 0.0000 N 0 0 0 0 0 0 0 0 0
4.0931 2.4759 0.0000 O 0 0 0 0 0 0 0 0 0
-2.7207 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
-3.2552 0.5414 0.0000 C 0 0 1 0 0 0 0 0 0
-2.7172 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
-3.7621 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
-3.2552 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0
-2.6966 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0
-2.6966 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0
-2.1414 2.4586 0.0000 N 0 0 0 0 0 0 0 0 0
-2.1345 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0
-2.6793 3.4586 0.0000 N 0 0 0 0 0 0 0 0 0
-1.5655 3.4172 0.0000 N 0 0 0 0 0 0 0 0 0
2.2621 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0
1.7276 -0.1931 0.0000 C 0 0 1 0 0 0 0 0 0
2.2655 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0
1.2207 0.1793 0.0000 N 0 0 0 0 0 0 0 0 0
1.7276 -0.8414 0.0000 C 0 0 3 0 0 0 0 0 0
2.2862 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0
1.1690 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0
-5.2069 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
-5.7448 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0
-5.2069 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
-6.2517 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
4.7241 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0
4.7828 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0
5.3172 -2.0586 0.0000 C 0 0 0 0 0 0 0 0 0
4.2103 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0
4.2241 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0
5.4103 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0
5.7414 -1.5724 0.0000 N 0 0 0 0 0 0 0 0 0
5.3931 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0
4.2862 -2.8345 0.0000 C 0 0 0 0 0 0 0 0 0
4.2241 -0.1931 0.0000 C 0 0 2 0 0 0 0 0 0
4.8793 -3.0862 0.0000 C 0 0 0 0 0 0 0 0 0
3.7138 0.1793 0.0000 N 0 0 0 0 0 0 0 0 0
4.7586 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0
4.7621 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0
-0.2276 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0
-0.7621 0.5414 0.0000 C 0 0 1 0 0 0 0 0 0
-0.2276 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0
-1.2724 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0
-0.7621 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0
-0.2069 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0
-0.2034 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0
0.3517 2.4586 0.0000 N 0 0 0 0 0 0 0 0 0
0.3586 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0
-0.1897 3.4586 0.0000 N 0 0 0 0 0 0 0 0 0
0.9276 3.4172 0.0000 N 0 0 0 0 0 0 0 0 0
-6.2517 -0.5448 0.0000 N 0 0 0 0 0 0 0 0 0
-5.7448 -0.9138 0.0000 C 0 0 2 0 0 0 0 0 0
-5.2069 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0
-5.7448 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0
-5.2069 0.0931 0.0000 O 0 0 0 0 0 0 0 0 0
-3.9621 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0
-4.4966 -0.1931 0.0000 C 0 0 2 0 0 0 0 0 0
-3.9586 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0
-4.4966 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0
-5.0069 0.1793 0.0000 N 0 0 0 0 0 0 0 0 0
-3.9379 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0
-3.9379 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0
-3.3828 -2.1103 0.0000 N 0 0 0 0 0 0 0 0 0
-3.3759 -2.7690 0.0000 C 0 0 0 0 0 0 0 0 0
-3.9207 -3.1103 0.0000 N 0 0 0 0 0 0 0 0 0
-2.8069 -3.0690 0.0000 N 0 0 0 0 0 0 0 0 0
-5.0241 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0
39 40 1 0 0 0
40 41 1 0 0 0
41 42 1 0 0 0
41 43 2 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
15 17 2 0 0 0
67 18 1 0 0 0
44 45 1 0 0 0
44 46 2 0 0 0
45 47 1 0 0 0
45 48 1 6 0 0
48 49 1 0 0 0
48 50 1 0 0 0
27 44 1 0 0 0
20 80 1 0 0 0
47 1 1 0 0 0
1 2 1 0 0 0
51 52 1 0 0 0
51 53 2 0 0 0
52 54 1 0 0 0
1 3 2 0 0 0
18 19 1 0 0 0
19 20 1 0 0 0
19 21 1 1 0 0
20 22 2 0 0 0
21 23 1 0 0 0
2 4 1 0 0 0
2 5 1 1 0 0
5 6 1 0 0 0
82 96 1 0 0 0
4 69 1 0 0 0
72 7 1 0 0 0
55 56 1 0 0 0
55 57 2 0 0 0
55 58 1 0 0 0
56 59 1 0 0 0
56 60 2 0 0 0
57 61 1 0 0 0
57 62 1 0 0 0
58 63 2 0 0 0
64 59 1 6 0 0
62 65 2 0 0 0
64 66 1 0 0 0
64 67 1 0 0 0
67 68 2 0 0 0
60 61 1 0 0 0
63 65 1 0 0 0
10 33 1 0 0 0
36 85 1 0 0 0
24 25 1 0 0 0
24 26 2 0 0 0
25 27 1 0 0 0
25 28 1 1 0 0
28 29 1 0 0 0
29 30 1 0 0 0
30 31 1 0 0 0
30 32 2 0 0 0
69 70 1 0 0 0
69 71 2 0 0 0
70 72 1 0 0 0
70 73 1 1 0 0
73 74 1 0 0 0
74 75 1 0 0 0
75 76 1 0 0 0
76 77 1 0 0 0
77 78 1 0 0 0
77 79 2 0 0 0
89 51 1 0 0 0
80 81 1 0 0 0
81 82 1 0 0 0
81 83 1 6 0 0
82 84 2 0 0 0
66 24 1 0 0 0
7 8 1 0 0 0
7 9 2 0 0 0
8 10 1 0 0 0
8 11 1 6 0 0
11 12 1 0 0 0
33 34 1 0 0 0
33 35 2 0 0 0
34 36 1 0 0 0
34 37 1 1 0 0
37 38 1 0 0 0
85 86 1 0 0 0
85 87 2 0 0 0
86 88 1 6 0 0
86 89 1 0 0 0
88 90 1 0 0 0
90 91 1 0 0 0
91 92 1 0 0 0
92 93 1 0 0 0
93 94 1 0 0 0
93 95 2 0 0 0
38 39 1 0 0 0
M PXA 54 -6.4414 0.1862 0.0000 H NH2
M STY 8 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP 7 SUP 8 SUP
M STY 4 9 SUP 10 SUP 11 SUP 12 SUP
M SLB 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8
M SLB 4 9 9 10 11 11 12 12 13
M SAL 1 6 18 19 20 21 22 23
M SBL 1 2 10 18
M SMT 1 Cys
M SBV 1 10 -0.2000 0.0000
M SBV 1 18 -12.2500 -0.7300
M SCL 1 AA
M SAP 1 2 18 67 Al 20 80 Br
M SAL 2 11 7 8 9 10 11 12 13 14 15 16 17
M SBL 2 2 35 51
M SMT 2 Arg
M SBV 2 35 0.2000 0.0000
M SBV 2 51 -0.2000 0.0000
M SCL 2 AA
M SAP 2 2 7 72 Br 10 33 Al
M SAL 3 9 24 25 26 27 28 29 30 31 32
M SBL 3 2 17 76
M SMT 3 Gln
M SBV 3 76 0.2000 0.0000
M SBV 3 17 -0.2100 0.0000
M SCL 3 AA
M SAP 3 2 24 66 Br 27 44 Al
M SAL 4 5 80 81 82 83 84
M SBL 4 2 18 33
M SMT 4 Ala
M SBV 4 18 12.2500 0.7300
M SBV 4 33 0.1800 0.0200
M SCL 4 AA
M SAP 4 2 80 20 Al 82 96 Br
M SAL 5 4 51 52 53 54
M SBL 5 1 71
M SMT 5 Gly
M SBV 5 71 0.2000 0.0000
M SCL 5 AA
M SAP 5 2 51 89 Br 54 0 Al
M SAL 6 11 33 34 35 36 37 38 39 40 41 42 43
M SBL 6 2 51 52
M SMT 6 Arg
M SBV 6 51 0.2000 0.0000
M SBV 6 52 -0.2000 0.0000
M SCL 6 AA
M SAP 6 2 33 10 Br 36 85 Al
M SAL 7 11 69 70 71 72 73 74 75 76 77 78 79
M SBL 7 2 34 35
M SMT 7 Arg
M SBV 7 34 0.2000 -0.0100
M SBV 7 35 -0.2000 0.0000
M SCL 7 AA
M SAP 7 2 69 4 Br 72 7 Al
M SAL 8 6 1 2 3 4 5 6
M SBL 8 2 19 34
M SMT 8 Ser
M SBV 8 19 0.2000 0.0000
M SBV 8 34 -0.2000 0.0100
M SCL 8 AA
M SAP 8 2 1 47 Br 4 69 Al
M SAL 9 14 55 56 57 58 59 60 61 62 63 64 65 66 67 68
M SBL 9 2 10 76
M SMT 9 Trp
M SBV 9 76 -0.2000 0.0000
M SBV 9 10 0.2000 0.0000
M SCL 9 AA
M SAP 9 2 66 24 Al 67 18 Br
M SAL 10 11 85 86 87 88 89 90 91 92 93 94 95
M SBL 10 2 52 71
M SMT 10 Arg
M SBV 10 52 0.2000 0.0000
M SBV 10 71 -0.2000 0.0000
M SCL 10 AA
M SAP 10 2 85 36 Br 89 51 Al
M SAL 11 7 44 45 46 47 48 49 50
M SBL 11 2 17 19
M SMT 11 Val
M SBV 11 17 0.2100 0.0000
M SBV 11 19 -0.2000 0.0000
M SCL 11 AA
M SAP 11 2 44 27 Br 47 1 Al
M SAL 12 1 96
M SBL 12 1 33
M SMT 12 OH
M SBV 12 33 -0.1800 -0.0200
M SCL 12 LGRP
M END
$$$$