ATOM 51
1 C8y C 7.9100 -20.6500
2 C8y C 7.9100 -22.0500
3 C8x C 9.1000 -22.7500
4 C8x C 10.3600 -22.0500
5 C8y C 10.3600 -20.6500
6 C8y C 9.1000 -19.9500
7 C8x C 6.7200 -19.9500
8 C8x C 5.4600 -20.6500
9 C8x C 5.4600 -22.0500
10 C8x C 6.7200 -22.7500
11 N2b N 9.1000 -18.5500
12 N2b N 10.2900 -17.8500
13 C8y C 10.2900 -16.4500
14 C8y C 11.4800 -15.7500
15 C8x C 11.4800 -14.3500
16 C8y C 10.2900 -13.6500
17 C8y C 9.1000 -14.3500
18 C8x C 9.1000 -15.7500
19 X Cl 10.2900 -12.2500
20 C1a C 7.9100 -13.6500
21 S4a S 12.6700 -16.4500
22 O1d O 13.9300 -17.1500 #-
23 O1d O 13.3700 -15.2600
24 O1d O 11.9700 -17.6400
25 O1a O 11.5500 -19.9500
26 Z Ba 17.2900 -17.2900 #2+
27 C8y C 27.5800 -20.7200
28 C8y C 27.5800 -22.1200
29 C8x C 26.3900 -22.8200
30 C8x C 25.1300 -22.1200
31 C8y C 25.1300 -20.7200
32 C8y C 26.3900 -20.0200
33 C8x C 28.7700 -20.0200
34 C8x C 30.0300 -20.7200
35 C8x C 30.0300 -22.1200
36 C8x C 28.7700 -22.8200
37 N2b N 26.3900 -18.6200
38 N2b N 25.2000 -17.9200
39 C8y C 25.2000 -16.5200
40 C8y C 24.0100 -15.8200
41 C8x C 24.0100 -14.4200
42 C8y C 25.2000 -13.7200
43 C8y C 26.3900 -14.4200
44 C8x C 26.3900 -15.8200
45 X Cl 25.2000 -12.3200
46 C1a C 27.5800 -13.7200
47 S4a S 22.8200 -16.5200
48 O1d O 21.5600 -17.2200 #-
49 O1d O 22.1200 -15.3300
50 O1d O 23.5200 -17.7100
51 O1a O 23.9400 -20.0200
BOND 54
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 1 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 2 10 1
12 6 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 13 18 1
21 16 19 1
22 17 20 1
23 14 21 1
24 21 22 1
25 21 23 2
26 21 24 2
27 5 25 1
28 27 28 2
29 28 29 1
30 29 30 2
31 30 31 1
32 31 32 2
33 27 32 1
34 27 33 1
35 33 34 2
36 34 35 1
37 35 36 2
38 28 36 1
39 32 37 1
40 37 38 2
41 38 39 1
42 39 40 2
43 40 41 1
44 41 42 2
45 42 43 1
46 43 44 2
47 39 44 1
48 42 45 1
49 43 46 1
50 40 47 1
51 47 48 1
52 47 49 2
53 47 50 2
54 31 51 1
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