ALIGN 61
1 1:N4y 1:N4y
2 2:C1y 2:C1y
3 3:C8y 3:C8y
4 4:C8x 4:C8x
5 5:C1y 5:C1y
6 6:O2x 6:O2x
7 7:C8y 7:C8y
8 8:N5x 8:N5x
9 9:N5x 9:N5x
10 10:C1y 10:C1y
11 11:O1a 11:O1a
12 12:C1y 12:C1y
13 13:C8y 13:C8y
14 14:C8x 14:C8x
15 15:O2b 15:O2b
16 16:C1b 16:C1b
17 17:N5x 17:N5x
18 18:N1a 18:N1a
19 19:P1b 19:P1b
20 20:O2b 20:O2b
21 21:O1c 21:O1c
22 22:O1c 22:O1c
23 23:O1c 23:O1c
24 24:P1b 24:P1b
25 25:O2c 25:O2c
26 26:O1c 26:O1c
27 27:O1c 27:O1c
28 28:P1b 28:P1b
29 29:O2b 29:O2b
30 30:O1c 30:O1c
31 31:O1c 31:O1c
32 32:C1b 32:C1b
33 33:C1d 33:C1d
34 34:C1c 34:C1c
35 35:C1a 35:C1a
36 36:C1a 36:C1a
37 37:C5a 37:C5a
38 38:O1a 38:O1a
39 39:N1b 39:N1b
40 40:O5a 40:O5a
41 41:C1b 41:C1b
42 42:C1b 42:C1b
43 43:C5a 43:C5a
44 44:N1b 44:N1b
45 45:O5a 45:O5a
46 46:C1b 46:C1b
47 47:C1b 47:C1b
48 48:S2a 48:S2a
49 49:C5a 49:C5a
50 50:C2b 50:C2b
51 51:O5a 51:O5a
52 52:C2b 52:C2b
53 53:C8y 53:C8y
54 54:C8x 54:C8x
55 55:C8x 55:C8x #M1
56 56:C8y 56:C8y
57 57:C8x 57:C8y #R1
58 58:C8y 58:C8y #M1
59 59:O2a 59:O2a
60 60:O1a 60:O1a
61 61:C1a 62:C1a
- * 61:O1a #D1
ENTRY1
COMPOUND
C00406
ATOM 61
1 N4y N 30.5046 -15.2567
2 C1y C 29.9669 -17.5132
3 C8y C 28.2340 -15.2567
4 C8x C 30.5046 -13.9412
5 C1y C 29.5708 -18.7370
6 O2x O 28.8918 -16.7351
7 C8y C 28.2340 -13.9412
8 N5x N 27.0881 -15.9217
9 N5x N 29.3729 -13.2834
10 C1y C 28.2410 -18.7370
11 O1a O 30.3347 -19.7910
12 C1y C 27.8306 -17.4990
13 C8y C 27.0881 -13.2903
14 C8x C 25.9633 -15.2567
15 O2b O 27.5761 -19.6708
16 C1b C 26.6141 -17.1171
17 N5x N 25.9633 -13.9412
18 N1a N 27.0881 -11.9888
19 P1b P 26.1968 -19.6636
20 O2b O 24.8386 -17.9518
21 O1c O 26.1558 -18.4258
22 O1c O 24.9236 -19.6919
23 O1c O 26.1826 -20.9651
24 P1b P 22.7591 -17.9801
25 O2c O 22.7591 -20.7317
26 O1c O 22.7732 -16.6643
27 O1c O 21.4505 -17.9589
28 P1b P 22.7662 -23.3842
29 O2b O 24.1242 -23.3559
30 O1c O 22.7448 -24.9191
31 O1c O 21.4575 -23.3631
32 C1b C 25.2420 -22.7052
33 C1d C 26.3665 -23.3559
34 C1c C 27.4984 -22.7052
35 C1a C 26.4222 -24.5160
36 C1a C 26.4153 -22.0119
37 C5a C 28.6229 -23.3559
38 O1a O 27.4984 -21.4037
39 N1b N 29.7476 -22.7052
40 O5a O 28.6229 -24.6575
41 C1b C 30.8724 -23.3559
42 C1b C 31.9971 -22.7052
43 C5a C 33.1288 -23.3559
44 N1b N 34.2535 -22.7052
45 O5a O 33.1288 -24.6575
46 C1b C 35.3780 -23.3559
47 C1b C 36.5028 -22.7052
48 S2a S 37.6275 -23.3559
49 C5a C 38.7593 -22.7052
50 C2b C 39.8840 -23.3559
51 O5a O 38.7593 -21.4037
52 C2b C 41.0087 -22.7052
53 C8y C 42.1333 -23.3559
54 C8x C 43.2510 -22.7122
55 C8x C 42.1333 -24.6575
56 C8y C 44.3827 -23.3559
57 C8x C 43.2580 -25.3153
58 C8y C 44.3827 -24.6575
59 O2a O 45.5074 -22.6981
60 O1a O 45.5144 -25.3012
61 C1a C 45.5074 -21.2981
BOND 64
1 2 1 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 5 10 1
10 5 11 1 #Down
11 6 12 1
12 7 13 1
13 8 14 2
14 10 15 1 #Down
15 12 16 1 #Up
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 19 22 1
22 19 23 2
23 20 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 29 32 1
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 1
36 34 37 1
37 34 38 1
38 37 39 1
39 37 40 2
40 39 41 1
41 41 42 1
42 42 43 1
43 43 44 1
44 43 45 2
45 44 46 1
46 46 47 1
47 47 48 1
48 48 49 1
49 49 50 1
50 49 51 2
51 50 52 2
52 52 53 1
53 53 54 2
54 53 55 1
55 54 56 1
56 55 57 2
57 56 58 2
58 56 59 1
59 58 60 1
60 7 9 1
61 10 12 1
62 14 17 1
63 57 58 1
64 59 61 1
ENTRY2
COMPOUND
C12203
ATOM 62
1 N4y N 30.4614 -14.6207
2 C1y C 29.9238 -16.8771
3 C8y C 28.1909 -14.6207
4 C8x C 30.4614 -13.3052
5 C1y C 29.5277 -18.1008
6 O2x O 28.8487 -16.0990
7 C8y C 28.1909 -13.3052
8 N5x N 27.0450 -15.2857
9 N5x N 29.3297 -12.6474
10 C1y C 28.1978 -18.1008
11 O1a O 30.2915 -19.1547
12 C1y C 27.7876 -16.8629
13 C8y C 27.0450 -12.6544
14 C8x C 25.9204 -14.6207
15 O2b O 27.5331 -19.0345
16 C1b C 26.5710 -16.4809
17 N5x N 25.9204 -13.3052
18 N1a N 27.0450 -11.3682
19 P1b P 26.1538 -19.0273
20 O2b O 24.7957 -17.3156
21 O1c O 26.2062 -17.7897
22 O1c O 24.8806 -19.0557
23 O1c O 26.2096 -20.3289
24 P1b P 22.7161 -17.2973
25 O2c O 22.7161 -20.0955
26 O1c O 22.7303 -15.9816
27 O1c O 21.4077 -17.2762
28 P1b P 22.7233 -22.7478
29 O2b O 24.0812 -22.7195
30 O1c O 22.7486 -24.2828
31 O1c O 21.4147 -22.7267
32 C1b C 25.1990 -22.0689
33 C1d C 26.3234 -22.7195
34 C1c C 27.4553 -22.0689
35 C1a C 26.3093 -23.8795
36 C1a C 26.3023 -21.3756
37 C5a C 28.5798 -22.7195
38 O1a O 27.4553 -20.7674
39 N1b N 29.7045 -22.0689
40 O5a O 28.5798 -24.0211
41 C1b C 30.8292 -22.7195
42 C1b C 31.9538 -22.0689
43 C5a C 33.0855 -22.7195
44 N1b N 34.2103 -22.0689
45 O5a O 33.0855 -24.0211
46 C1b C 35.3347 -22.7195
47 C1b C 36.4593 -22.0689
48 S2a S 37.5841 -22.7195
49 C5a C 38.7158 -22.0689
50 C2b C 39.8404 -22.7195
51 O5a O 38.7158 -20.7674
52 C2b C 40.9651 -22.0689
53 C8y C 42.0895 -22.7195
54 C8x C 43.2073 -22.0759
55 C8x C 42.0895 -24.0211
56 C8y C 44.3390 -22.7195
57 C8y C 43.2143 -24.6789
58 C8y C 44.3390 -24.0211
59 O2a O 45.4636 -22.0617
60 O1a O 45.4706 -24.6647
61 O1a O 43.2143 -25.9818
62 C1a C 45.4636 -20.6617
BOND 65
1 2 1 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 5 10 1
10 5 11 1 #Down
11 6 12 1
12 7 13 1
13 8 14 2
14 10 15 1 #Down
15 12 16 1 #Up
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 19 22 1
22 19 23 2
23 20 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 29 32 1
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 1
36 34 37 1
37 34 38 1
38 37 39 1
39 37 40 2
40 39 41 1
41 41 42 1
42 42 43 1
43 43 44 1
44 43 45 2
45 44 46 1
46 46 47 1
47 47 48 1
48 48 49 1
49 49 50 1
50 49 51 2
51 50 52 2
52 52 53 1
53 53 54 2
54 53 55 1
55 54 56 1
56 55 57 2
57 56 58 2
58 56 59 1
59 58 60 1
60 7 9 1
61 10 12 1
62 14 17 1
63 57 58 1
64 57 61 1
65 59 62 1
