ALIGN 48
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 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 #M1
48 48:S1a 48:S2a #R1
- * 49:C5a #D1
ENTRY1
COMPOUND
C00010
ATOM 48
1 N4y N 23.0936 -13.0537
2 C1y C 22.5662 -15.2683
3 C8y C 20.8673 -13.0537
4 C8x C 23.0994 -11.7708
5 O2x O 21.5119 -14.5066
6 C1y C 22.1797 -16.4692
7 C8y C 20.8673 -11.7708
8 N5x N 19.7484 -13.7098
9 N5x N 21.9864 -11.1205
10 C1y C 20.4748 -15.2506
11 C1y C 20.8790 -16.4692
12 O1a O 22.8595 -17.3544
13 C8y C 19.7484 -11.1322
14 C8x C 18.6469 -13.0537
15 C1b C 19.2856 -14.8756
16 O2b O 20.2288 -17.3831
17 N5x N 18.6469 -11.7708
18 N1a N 19.7484 -9.9251
19 O2b O 17.6097 -15.7718
20 P1b P 18.8754 -17.3714
21 P1b P 15.5070 -15.7251
22 O1c O 18.8992 -16.0887
23 O1c O 17.6977 -17.3308
24 O1c O 18.9337 -18.6544
25 O2c O 15.5070 -18.4901
26 O1c O 15.5187 -14.3663
27 O1c O 14.2997 -15.7718
28 P1b P 15.5127 -21.1612
29 O2b O 16.8427 -21.1320
30 O1c O 15.5652 -22.6668
31 O1c O 14.2356 -21.1378
32 C1b C 17.9381 -20.4991
33 C1d C 19.0453 -21.1320
34 C1c C 20.1468 -20.4991
35 C1a C 19.0278 -22.2684
36 C1a C 19.0161 -19.8896
37 C5a C 21.2540 -21.1320
38 O1a O 20.1468 -19.4320
39 N1b N 22.3554 -20.4991
40 O5a O 21.2540 -22.3391
41 C1b C 23.4568 -21.1320
42 C1b C 24.5640 -20.4991
43 C5a C 25.6654 -21.1320
44 N1b N 26.7669 -20.4991
45 O5a O 25.6654 -22.4091
46 C1b C 27.8741 -21.1320
47 C1b C 28.9755 -20.4934
48 S1a S 30.0767 -21.1320
BOND 50
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
ENTRY2
COMPOUND
C00223
ATOM 59
1 N4y N 19.7400 -13.0900
2 C1y C 19.1800 -15.3300
3 C8y C 17.4300 -13.0900
4 C8x C 19.7400 -11.7600
5 C1y C 18.7600 -16.4500
6 O2x O 18.1300 -14.5600
7 C8y C 17.4300 -11.7600
8 N5x N 16.3100 -13.7200
9 N5x N 18.5500 -11.0600
10 C1y C 17.4300 -16.4500
11 O1a O 19.5300 -17.5000
12 C1y C 17.0800 -15.2600
13 C8y C 16.3100 -11.1300
14 C8x C 15.1900 -13.0900
15 O2b O 16.8000 -17.3600
16 C1b C 15.8200 -14.9100
17 N5x N 15.1900 -11.7600
18 N1a N 16.3100 -9.8000
19 P1b P 15.4000 -17.3600
20 O2b O 14.0700 -15.6800
21 O1c O 15.4000 -16.1700
22 O1c O 14.1400 -17.3600
23 O1c O 15.4000 -18.6900
24 P1b P 12.0400 -15.6800
25 O2c O 12.0400 -18.4100
26 O1c O 12.0400 -14.4900
27 O1c O 10.7800 -15.6800
28 P1b P 12.0400 -21.0700
29 O2b O 13.4400 -21.0700
30 O1c O 12.0400 -22.5400
31 O1c O 10.7800 -21.0700
32 C1b C 14.4900 -20.4400
33 C1d C 15.6100 -21.0700
34 C1c C 16.7300 -20.4400
35 C1a C 15.6100 -22.1200
36 C1a C 15.6100 -19.7400
37 C5a C 17.8500 -21.0700
38 O1a O 16.7300 -19.1100
39 N1b N 18.9700 -20.4400
40 O5a O 17.8500 -22.2600
41 C1b C 20.0200 -21.0700
42 C1b C 21.1400 -20.4400
43 C5a C 22.2600 -21.0700
44 N1b N 23.3800 -20.4400
45 O5a O 22.2600 -22.2600
46 C1b C 24.5000 -21.0700
47 C1b C 25.6200 -20.4400
48 S2a S 26.6700 -21.0700
49 C5a C 27.8824 -20.3700
50 C2b C 29.0949 -21.0700
51 C2b C 30.3073 -20.3700
52 C8y C 31.5197 -21.0700
53 O5a O 27.8824 -18.9702
54 C8x C 31.5197 -22.4699
55 C8x C 32.7322 -23.1699
56 C8y C 33.9446 -22.4699
57 C8x C 33.9446 -21.0700
58 C8x C 32.7322 -20.3700
59 O1a O 35.1611 -23.1722
BOND 62
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 7 9 1
49 10 12 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
