ALIGN 4
1 28:P1b 14:P1b #R1
2 29:O1c 21:O1c #M1
3 30:O1c 22:O1c #M1
4 31:O1c 23:O1c #M1
- 25:O2c * #D1
- * 8: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
C04919
ATOM 95
1 C1y C 16.8941 -13.7119
2 C1y C 18.0984 -13.0171
3 C1y C 15.6896 -13.0171
4 O7a O 16.8941 -15.1107
5 C1y C 18.0984 -11.6182
6 N1b N 19.3028 -13.7119
7 C1y C 15.6896 -11.6182
8 O2b O 14.4669 -13.7119
9 C7a C 15.6896 -15.8150
10 O2x O 16.8941 -10.9140
11 O2a O 19.3028 -10.9140
12 C5a C 19.3028 -15.1107
13 C1b C 14.4669 -10.9140
14 P1b P 13.0681 -13.7027
15 C1b C 15.6896 -17.2137
16 O6a O 14.4761 -15.1107
17 C1b C 20.5163 -10.2192
18 C1b C 20.5163 -15.8150
19 O5a O 18.0984 -15.8150
20 O1a O 14.4669 -9.5154
21 O1c O 13.0586 -12.3129
22 O1c O 11.6691 -13.7027
23 O1c O 13.0586 -15.1017
24 C1c C 14.4761 -17.9086
25 C1y C 21.7299 -10.9234
26 C1c C 20.5255 -17.2137
27 C1b C 14.4761 -19.3075
28 O1a O 13.2625 -17.2137
29 C1y C 21.7299 -12.3129
30 O2x O 22.9434 -10.2287
31 C1b C 19.3120 -17.9086
32 O1a O 21.7390 -17.9086
33 C1b C 13.2625 -20.0117
34 C1y C 22.9434 -13.0171
35 O1a O 20.5163 -12.5979
36 C1y C 24.1573 -10.9234
37 C1b C 19.3120 -19.2981
38 C1b C 13.2717 -21.4103
39 C1y C 24.1573 -12.3129
40 O7a O 22.9434 -14.4160
41 O2b O 25.3614 -10.2287
42 C1b C 18.0984 -20.0022
43 C1b C 12.0581 -22.1053
44 N1b N 26.1300 -13.0171
45 C7a C 24.1664 -15.1107
46 P1b P 25.3614 -8.8297
47 C1b C 18.0984 -21.4103
48 C1b C 12.0581 -23.5043
49 C5a C 27.3438 -12.3129
50 C1b C 24.1664 -16.5097
51 O6a O 25.2217 -14.4160
52 O1c O 23.9625 -8.8203
53 O1c O 25.3522 -7.4307
54 O1c O 26.7603 -8.8297
55 C1b C 16.8941 -22.0959
56 C1b C 10.8446 -24.1990
57 C1b C 28.5480 -13.0171
58 O5a O 27.3345 -10.9140
59 C1c C 25.3708 -17.2137
60 C1b C 16.8941 -23.4949
61 C1b C 10.8446 -25.5980
62 C1c C 28.5574 -14.4160
63 C1b C 25.3708 -18.6033
64 O1a O 26.5752 -16.5097
65 C1b C 15.6896 -24.2082
66 C1b C 9.6310 -26.2927
67 C1b C 29.7616 -15.1107
68 O1a O 27.3438 -15.1107
69 C1b C 26.5844 -19.2981
70 C1b C 15.6896 -25.6071
71 C1b C 9.6310 -27.6917
72 C1b C 29.7524 -16.5283
73 C1b C 26.5844 -20.6970
74 C1b C 14.4852 -26.3019
75 C1b C 8.4172 -28.3955
76 C1b C 30.9846 -17.2509
77 C1b C 27.7888 -21.4103
78 C1b C 14.4852 -27.7008
79 C1a C 8.4172 -29.7945
80 C1b C 30.9846 -18.6683
81 C1b C 27.7979 -22.8001
82 C1a C 13.2717 -28.4050
83 C1b C 32.2075 -19.3722
84 C1b C 29.0023 -23.4949
85 C1b C 32.1982 -20.7712
86 C1b C 29.0023 -24.8844
87 C1b C 33.4120 -21.4753
88 C1b C 30.2158 -25.5886
89 C1b C 33.4026 -22.8743
90 C1b C 30.2068 -26.9875
91 C1b C 34.6161 -23.5690
92 C1b C 31.4204 -27.6917
93 C1b C 34.6070 -24.9679
94 C1a C 31.4204 -29.0812
95 C1a C 35.8114 -25.6812
BOND 96
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 24 27 1
27 24 28 1 #Up
28 25 29 1
29 25 30 1
30 26 31 1
31 26 32 1 #Down
32 27 33 1
33 29 34 1
34 29 35 1 #Down
35 30 36 1
36 31 37 1
37 33 38 1
38 34 39 1
39 34 40 1 #Up
40 36 41 1 #Down
41 37 42 1
42 38 43 1
43 39 44 1 #Down
44 40 45 1
45 41 46 1
46 42 47 1
47 43 48 1
48 44 49 1
49 45 50 1
50 45 51 2
51 46 52 1
52 46 53 1
53 46 54 2
54 47 55 1
55 48 56 1
56 49 57 1
57 49 58 2
58 50 59 1
59 55 60 1
60 56 61 1
61 57 62 1
62 59 63 1
63 59 64 1 #Down
64 60 65 1
65 61 66 1
66 62 67 1
67 62 68 1 #Up
68 63 69 1
69 65 70 1
70 66 71 1
71 67 72 1
72 69 73 1
73 70 74 1
74 71 75 1
75 72 76 1
76 73 77 1
77 74 78 1
78 75 79 1
79 76 80 1
80 77 81 1
81 78 82 1
82 80 83 1
83 81 84 1
84 83 85 1
85 84 86 1
86 85 87 1
87 86 88 1
88 87 89 1
89 88 90 1
90 89 91 1
91 90 92 1
92 91 93 1
93 92 94 1
94 93 95 1
95 7 10 1
96 36 39 1
