ALIGN 4
1 28:P1b 111:P1b #R1
2 29:O1c 113:O1c #M1
3 30:O1c 112:O1c #M1
4 31:O1c 114:O1c #M1
- 25:O2c * #D1
- * 53:O2b #D1
ENTRY1
COMPOUND
C00002
ATOM 31
1 N4y N 29.4250 -14.6015
2 C8y C 30.4825 -15.3378
3 C1y C 28.1393 -15.0165
4 C8x C 29.9040 -13.2050
5 C8y C 31.7155 -14.4321
6 N5x N 30.6227 -16.7578
7 O2x O 26.9999 -14.1633
8 C1y C 27.7071 -16.2669
9 N5x N 31.3532 -13.2108
10 C8y C 32.9718 -14.9814
11 C8x C 31.9434 -17.3478
12 C1y C 25.8897 -14.9580
13 C1y C 26.3221 -16.2669
14 O1a O 28.5133 -17.4063
15 N5x N 33.1353 -16.4655
16 N1a N 34.0819 -14.1575
17 C1b C 24.5691 -14.5315
18 O1a O 25.8780 -17.5874
19 O2b O 23.5349 -15.4664
20 P1b P 22.1325 -15.4664
21 O2c O 20.7361 -15.4664
22 O1c O 22.1268 -16.8629
23 O1c O 22.1268 -14.0698
24 P1b P 19.3394 -15.4605
25 O2c O 17.9430 -15.4605
26 O1c O 19.3337 -16.8571
27 O1c O 19.3337 -14.0581
28 P1b P 16.5406 -15.4547
29 O1c O 16.5348 -16.8512
30 O1c O 15.1441 -15.4430
31 O1c O 16.5348 -14.0523
BOND 33
1 1 2 1
2 3 1 1 #Up
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 7 12 1
12 8 13 1
13 8 14 1 #Down
14 10 15 2
15 10 16 1
16 12 17 1 #Up
17 13 18 1 #Down
18 17 19 1
19 19 20 1
20 20 21 1
21 20 22 1
22 20 23 2
23 21 24 1
24 24 25 1
25 24 26 1
26 24 27 2
27 25 28 1
28 28 29 1
29 28 30 1
30 28 31 2
31 5 9 1
32 11 15 1
33 12 13 1
ENTRY2
COMPOUND
C19877
ATOM 114
1 C1y C 17.0341 -13.7119
2 C1y C 18.2384 -13.0171
3 C1y C 15.8296 -13.0171
4 O7a O 17.0341 -15.1107
5 C1y C 18.2384 -11.6182
6 N1b N 19.4428 -13.7119
7 C1y C 15.8296 -11.6182
8 O2b O 14.6069 -13.7119
9 C7a C 15.8296 -15.8150
10 O2x O 17.0341 -10.9140
11 O2a O 19.4428 -10.9140
12 C5a C 19.4428 -15.1107
13 C1b C 14.6069 -10.9140
14 P1b P 13.2081 -13.7027
15 C1b C 15.8296 -17.2137
16 O6a O 14.6161 -15.1107
17 C1b C 20.6563 -10.2192
18 C1b C 20.6563 -15.8150
19 O5a O 18.2384 -15.8150
20 O2a O 14.6069 -9.5154
21 O1c O 13.1986 -12.3129
22 O1c O 11.8091 -13.7027
23 O1c O 13.1986 -15.1017
24 C1c C 14.6161 -17.9086
25 C1y C 21.8699 -10.9234
26 C1c C 20.6655 -17.2137
27 C1z C 14.5884 -8.1164
28 C1b C 14.6161 -19.3075
29 O1a O 13.4025 -17.2137
30 C1y C 21.8699 -12.3129
31 O2x O 23.0834 -10.2287
32 C1b C 19.4520 -17.9086
33 O1a O 21.8790 -17.9086
34 O2x O 14.5884 -6.7175
35 C1x C 13.3840 -8.8203
36 C6a C 15.8668 -8.6258
37 C1b C 13.4025 -20.0117
38 C1y C 23.0834 -13.0171
39 O1a O 20.6563 -12.5979
40 C1y C 24.2973 -10.9234
41 C1b C 19.4520 -19.2981
42 C1y C 13.3840 -6.0227
43 C1y C 12.1705 -8.1164
44 O6a O 15.8619 -9.8574
45 O6a O 17.0250 -7.8848
46 C1b C 13.4117 -21.4103
47 C1y C 24.2973 -12.3129
48 O7a O 23.0834 -14.4160
49 O2b O 25.5014 -10.2287
50 C1b C 18.2384 -20.0022
51 C1y C 12.1705 -6.7175
52 C1c C 13.4117 -4.7071
53 O2b O 11.0772 -8.8667
54 C1b C 12.1981 -22.1053
55 N1b N 26.2700 -13.0171
56 C7a C 24.3064 -15.1107
57 P1b P 25.5014 -8.8297
58 C1b C 18.2384 -21.4103
59 O1a O 10.9290 -6.0966
60 C1b C 14.5420 -4.0029
61 O1a O 12.0407 -3.9567
62 C1b C 12.1981 -23.5043
63 C5a C 27.4838 -12.3129
64 C1b C 24.3064 -16.5097
65 O6a O 25.3617 -14.4160
66 O1c O 24.1025 -8.8203
67 O1c O 25.4922 -7.4307
68 O1c O 26.9003 -8.8297
69 C1b C 17.0341 -22.0959
70 O1a O 14.5420 -2.5854
71 C1b C 10.9846 -24.1990
72 C1b C 28.6881 -13.0171
73 O5a O 27.4745 -10.9140
74 C1c C 25.5108 -17.2137
75 C1b C 17.0341 -23.4949
76 C1b C 10.9846 -25.5980
77 C1c C 28.6975 -14.4160
78 C1b C 25.5108 -18.6033
79 O1a O 26.7152 -16.5097
80 C1b C 15.8296 -24.2082
81 C1b C 9.7710 -26.2927
82 C1b C 29.9017 -15.1107
83 O1a O 27.4838 -15.1107
84 C1b C 26.7244 -19.2981
85 C1b C 15.8296 -25.6071
86 C1b C 9.7710 -27.6918
87 C1b C 29.8925 -16.5283
88 C1b C 26.7244 -20.6970
89 C1b C 14.6252 -26.3019
90 C1b C 8.5572 -28.3956
91 C1b C 31.1246 -17.2509
92 C1b C 27.9289 -21.4103
93 C1b C 14.6252 -27.7009
94 C1a C 8.5572 -29.7946
95 C1b C 31.1246 -18.6683
96 C1b C 27.9380 -22.8001
97 C1a C 13.4117 -28.4051
98 C1b C 32.3475 -19.3722
99 C1b C 29.1424 -23.4949
100 C1b C 32.3382 -20.7712
101 C1b C 29.1424 -24.8844
102 C1b C 33.5520 -21.4753
103 C1b C 30.3559 -25.5886
104 C1b C 33.5426 -22.8743
105 C1b C 30.3469 -26.9876
106 C1b C 34.7561 -23.5690
107 C1b C 31.5604 -27.6918
108 C1b C 34.7470 -24.9679
109 C1a C 31.5604 -29.0813
110 C1a C 35.9514 -25.6812
111 P1b P 9.6772 -8.8667
112 O1c O 8.2772 -8.8667
113 O1c O 9.6772 -7.4667
114 O1c O 9.6772 -10.2667
BOND 116
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 3 8 1 #Down
8 4 9 1
9 5 10 1
10 5 11 1 #Up
11 6 12 1
12 7 13 1 #Up
13 8 14 1
14 9 15 1
15 9 16 2
16 11 17 1
17 12 18 1
18 12 19 2
19 13 20 1
20 14 21 1
21 14 22 1
22 14 23 2
23 15 24 1
24 25 17 1 #Up
25 18 26 1
26 20 27 1
27 24 28 1
28 24 29 1 #Up
29 25 30 1
30 25 31 1
31 26 32 1
32 26 33 1 #Down
33 27 34 1
34 27 35 1
35 27 36 1 #Up
36 28 37 1
37 30 38 1
38 30 39 1 #Down
39 31 40 1
40 32 41 1
41 34 42 1
42 35 43 1
43 36 44 1
44 36 45 2
45 37 46 1
46 38 47 1
47 38 48 1 #Up
48 40 49 1 #Down
49 41 50 1
50 42 51 1
51 42 52 1 #Up
52 43 53 1 #Up
53 46 54 1
54 47 55 1 #Down
55 48 56 1
56 49 57 1
57 50 58 1
58 51 59 1 #Up
59 52 60 1
60 52 61 1 #Down
61 54 62 1
62 55 63 1
63 56 64 1
64 56 65 2
65 57 66 1
66 57 67 1
67 57 68 2
68 58 69 1
69 60 70 1
70 62 71 1
71 63 72 1
72 63 73 2
73 64 74 1
74 69 75 1
75 71 76 1
76 72 77 1
77 74 78 1
78 74 79 1 #Down
79 75 80 1
80 76 81 1
81 77 82 1
82 77 83 1 #Up
83 78 84 1
84 80 85 1
85 81 86 1
86 82 87 1
87 84 88 1
88 85 89 1
89 86 90 1
90 87 91 1
91 88 92 1
92 89 93 1
93 90 94 1
94 91 95 1
95 92 96 1
96 93 97 1
97 95 98 1
98 96 99 1
99 98 100 1
100 99 101 1
101 100 102 1
102 101 103 1
103 102 104 1
104 103 105 1
105 104 106 1
106 105 107 1
107 106 108 1
108 107 109 1
109 108 110 1
110 7 10 1
111 40 47 1
112 43 51 1
113 53 111 1
114 111 112 1
115 111 113 1
116 111 114 2
