ATOM 99
1 C1y C 18.8300 -16.6600
2 C5x C 18.8300 -17.9900
3 N1x N 19.9500 -18.6900
4 S3x S 21.1400 -16.6600
5 C1x C 19.9500 -16.0300
6 C1x C 23.4500 -16.6600
7 S3x S 22.2600 -16.0300
8 O5x O 24.6400 -18.6900
9 O5x O 25.7600 -17.9900
10 N1x N 25.7600 -16.6600
11 C1y C 24.6400 -16.0300
12 C5x C 26.8800 -18.6900
13 N1x N 28.1400 -17.9900
14 C1y C 28.1400 -16.6600
15 C5x C 26.8800 -16.0300
16 C5x C 24.6400 -20.0200
17 N1x N 25.7600 -20.6500
18 C1y C 26.8800 -20.0200
19 N1x N 22.2600 -20.0200
20 C1y C 23.4500 -20.6500
21 C1y C 19.9500 -20.0200
22 C5x C 21.1400 -20.6500
23 C5a C 24.6400 -14.7000
24 O5a O 25.7600 -14.0000
25 N1b N 23.5200 -14.0000
26 C1c C 23.5200 -12.6700
27 C1b C 24.6400 -11.9700
28 C1c C 22.3300 -11.9700
29 O1a O 25.7600 -12.6700
30 C1a C 21.2100 -12.6700
31 O1a O 22.3300 -10.6400
32 O5x O 26.8800 -14.7000
33 C1c C 29.2600 -16.0300
34 C1a C 30.3800 -16.6600
35 O1a O 29.2600 -14.7000
36 C1b C 28.0700 -20.6500
37 C1b C 29.1900 -20.0200
38 C1b C 30.3100 -20.6500
39 C1b C 31.4300 -20.0200
40 N1a N 32.5500 -20.6500
41 C1b C 23.4500 -22.0500
42 O5x O 21.1400 -22.0500
43 C1b C 18.8300 -20.6500
44 C8y C 18.8300 -22.0500
45 C8x C 17.7100 -22.6800
46 C8x C 17.7100 -24.0100
47 C8y C 18.8300 -24.7100
48 C8x C 19.9500 -24.0100
49 C8x C 19.9500 -22.6800
50 O1a O 18.8300 -26.0400
51 O5x O 17.7100 -18.6900
52 N1b N 17.7100 -16.0300
53 C5a C 16.5200 -16.6600
54 C1c C 15.4000 -16.0300
55 O5a O 16.5200 -17.9900
56 C1b C 14.2800 -16.6600
57 C8y C 14.2800 -17.9900
58 C8x C 13.0900 -18.6900
59 C8x C 13.0900 -20.0200
60 C8x C 14.2800 -20.6500
61 C8x C 15.4000 -20.0200
62 C8x C 15.4000 -18.6900
63 C8y C 24.6400 -22.7500
64 C8y C 25.1300 -24.0800
65 C8y C 26.5300 -24.0800
66 N4x N 26.9500 -22.6800
67 C8x C 25.7600 -21.9100
68 C8x C 24.4300 -25.2700
69 C8x C 25.1300 -26.4600
70 C8x C 26.5300 -26.4600
71 C8x C 27.2300 -25.2700
72 N1b N 15.4000 -14.6300
73 C5a C 16.5900 -13.9300
74 O5a O 17.7800 -14.6300
75 C1b C 16.5900 -12.5300
76 N1y N 15.4000 -11.8300
77 C1x C 14.4900 -13.5800
78 C1x C 13.3000 -13.5800
79 N1y N 13.0900 -12.3200
80 C1x C 11.8300 -11.8300
81 C1x C 11.8300 -10.7100
82 C1x C 17.2900 -11.1300
83 C1x C 17.2900 -9.8000
84 N1y N 16.1000 -9.4500
85 C1x C 15.8200 -8.1900
86 C1x C 14.6300 -8.1900
87 N1y N 13.5800 -9.8000
88 C1b C 17.2900 -8.7500
89 C6a C 18.4800 -9.4500
90 O6a O 19.6700 -8.7500
91 O6a O 18.4800 -10.8500
92 C6a C 10.7100 -12.3200
93 C1b C 11.9000 -13.0200
94 O6a O 9.5200 -13.0200
95 O6a O 10.7100 -10.9200
96 C1b C 12.3900 -9.1000
97 C6a C 12.3900 -7.7000
98 O6a O 13.5800 -7.0000
99 O6a O 11.2000 -7.0000
BOND 104
1 1 2 1
2 2 3 1
3 4 5 1
4 1 5 1
5 6 7 1
6 4 7 1
7 10 11 1
8 6 11 1
9 9 12 2
10 12 13 1
11 13 14 1
12 14 15 1
13 10 15 1
14 8 16 2
15 16 17 1
16 17 18 1
17 18 12 1
18 19 20 1
19 16 20 1
20 3 21 1
21 21 22 1
22 19 22 1
23 11 23 1
24 23 24 2
25 23 25 1
26 25 26 1
27 26 27 1 #Up
28 26 28 1
29 27 29 1
30 28 30 1
31 28 31 1 #Up
32 15 32 2
33 14 33 1
34 33 34 1
35 33 35 1
36 18 36 1
37 36 37 1
38 37 38 1
39 38 39 1
40 39 40 1
41 20 41 1
42 22 42 2
43 21 43 1
44 43 44 1
45 44 45 2
46 45 46 1
47 46 47 2
48 47 48 1
49 48 49 2
50 44 49 1
51 47 50 1
52 2 51 2
53 1 52 1
54 52 53 1
55 53 54 1
56 53 55 2
57 54 56 1
58 56 57 1
59 57 58 2
60 58 59 1
61 59 60 2
62 60 61 1
63 61 62 2
64 57 62 1
65 41 63 1
66 63 64 1
67 64 65 2
68 65 66 1
69 66 67 1
70 63 67 2
71 64 68 1
72 68 69 2
73 69 70 1
74 70 71 2
75 65 71 1
76 54 72 1
77 72 73 1
78 73 74 2
79 73 75 1
80 75 76 1
81 80 81 1
82 81 87 1
83 77 78 1
84 82 83 1
85 83 84 1
86 78 79 1
87 84 85 1
88 85 86 1
89 79 80 1
90 86 87 1
91 77 76 1
92 82 76 1
93 88 89 1
94 88 84 1
95 89 90 1
96 89 91 2
97 92 93 1
98 93 79 1
99 92 94 1
100 92 95 2
101 87 96 1
102 96 97 1
103 97 98 1
104 97 99 2
| 
