ALIGN 62
1 1:N4y 1:N4y
2 2:C1y 2:C1y
3 3:C8y 3:C8y
4 4:C8x 4:C8x
5 5:O2x 6:O2x
6 6:C1y 5:C1y
7 7:C8y 7:C8y
8 8:N5x 8:N5x
9 9:N5x 9:N5x
10 10:C1y 12:C1y
11 11:C1y 10:C1y
12 12:O1a 11:O1a
13 13:C8y 13:C8y
14 14:C8x 14:C8x
15 15:C1b 16:C1b
16 16:O2b 15:O2b
17 17:N5x 17:N5x
18 18:N1a 18:N1a
19 19:O2b 20:O2b
20 20:P1b 19:P1b
21 21:P1b 24:P1b
22 22:O1c 21:O1c
23 23:O1c 22:O1c
24 24:O1c 23:O1c
25 25:O2c 25:O2c
26 26:O1c 27:O1c
27 27:O1c 26: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 36:C1a
36 36:C1a 35: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:C2b 52:C2b
52 52:C8y 53:C8y
53 53:O5a 51:O5a
54 54:C8x 55:C8x
55 55:C8y 57:C8y #M1
56 56:C8y 58:C8y
57 57:C8y 56:C8y
58 58:C8x 54:C8x
59 59:O1a 60:O1a
60 60:O2a 59:O2a
61 61:O2a 61:O1a #R1
62 63:C1a 62:C1a
- 62:C1a * #D1
ENTRY1
COMPOUND
C00411
ATOM 63
1 N4y N 30.8353 -12.0010
2 C1y C 30.3092 -14.2081
3 C8y C 28.5736 -12.0010
4 C8x C 30.8353 -10.6686
5 O2x O 29.2091 -13.4496
6 C1y C 29.9129 -15.4174
7 C8y C 28.5736 -10.6686
8 N5x N 27.4736 -12.6980
9 N5x N 29.7352 -9.9785
10 C1y C 28.1773 -14.2081
11 C1y C 28.5736 -15.4174
12 O1a O 30.6578 -16.4696
13 C8y C 27.4736 -10.0879
14 C8x C 26.3735 -12.0010
15 C1b C 26.9543 -13.8528
16 O2b O 27.9381 -16.4015
17 N5x N 26.3735 -10.6686
18 N1a N 27.4189 -8.8236
19 O2b O 25.2186 -14.6658
20 P1b P 26.5512 -16.4015
21 P1b P 23.1893 -14.7273
22 O1c O 26.5357 -15.1852
23 O1c O 25.3417 -16.4015
24 O1c O 26.5512 -17.6792
25 O2c O 23.1893 -17.3853
26 O1c O 23.1893 -13.3334
27 O1c O 21.8569 -14.6658
28 P1b P 23.1893 -20.1117
29 O2b O 24.4603 -20.1117
30 O1c O 23.1499 -21.6150
31 O1c O 21.8569 -20.1117
32 C1b C 25.5604 -19.4148
33 C1d C 26.7220 -20.1117
34 C1c C 28.2252 -19.4763
35 C1a C 26.7220 -21.2664
36 C1a C 26.7220 -18.7177
37 C5a C 29.3868 -20.1732
38 O1a O 28.2252 -18.1986
39 N1b N 30.4870 -19.4763
40 O5a O 29.3868 -21.4441
41 C1b C 31.6416 -20.1732
42 C1b C 32.7349 -19.4763
43 C5a C 33.8487 -20.1732
44 N1b N 34.9966 -19.4763
45 O5a O 33.8487 -21.4441
46 C1b C 36.1035 -20.1732
47 C1b C 37.2037 -19.4763
48 S2a S 38.3652 -20.1732
49 C5a C 39.5724 -19.4600
50 C2b C 40.7849 -20.1600
51 C2b C 41.9973 -19.4600
52 C8y C 43.2097 -20.1600
53 O5a O 39.5654 -18.0601
54 C8x C 43.2097 -21.5599
55 C8y C 44.4222 -22.2599
56 C8y C 45.6346 -21.5599
57 C8y C 45.6346 -20.1600
58 C8x C 44.4222 -19.4600
59 O1a O 46.8511 -22.2622
60 O2a O 46.8511 -19.4577
61 O2a O 44.4222 -23.6597
62 C1a C 43.2306 -24.3478
63 C1a C 46.8511 -18.0577
BOND 66
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 6 11 1
11 6 12 1 #Down
12 7 13 1
13 8 14 2
14 10 15 1 #Up
15 11 16 1 #Down
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 20 22 1
22 20 23 1
23 20 24 2
24 21 25 1
25 21 26 1
26 21 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 7 9 1
49 10 11 1
50 14 17 1
51 48 49 1
52 49 50 1
53 50 51 2
54 51 52 1
55 49 53 2
56 52 54 2
57 54 55 1
58 55 56 2
59 56 57 1
60 57 58 2
61 52 58 1
62 56 59 1
63 57 60 1
64 55 61 1
65 61 62 1
66 60 63 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
