ALIGN 90
1 1:N1y 2:N1y
2 2:N2x 3:N2x
3 3:N2x 4:N2x
4 4:N2x 5:N2x
5 5:C1z 7:C1z
6 6:C2y 8:C2y
7 7:C1y 9:C1y
8 8:C2y 10:C2y
9 9:C2y 11:C2y
10 10:C2y 12:C2y
11 11:C2y 13:C2y
12 12:C2y 14:C2y
13 13:C1z 16:C1z
14 14:C1a 17:C1a
15 15:C1y 18:C1y
16 16:C2y 19:C2y
17 17:C1y 20:C1y
18 18:C1z 21:C1z
19 19:C2y 22:C2y
20 20:C1z 23:C1z
21 21:C1y 24:C1y
22 22:C2x 25:C2x
23 23:C1y 26:C1y
24 24:C1z 27:C1z
25 25:C1b 30:C1b
26 26:C1a 31:C1a
27 27:C1b 32:C1b
28 28:C1a 33:C1a
29 29:C1b 34:C1b
30 30:C1b 35:C1b
31 31:C1a 36:C1a
32 32:C1a 37:C1a
33 33:C1b 38:C1b
34 34:C1a 39:C1a
35 35:C1b 40:C1b
36 36:C1b 41:C1b
37 37:C1a 42:C1a
38 38:C1a 43:C1a
39 39:C5a 47:C5a
40 40:C1b 48:C1b
41 41:C5a 49:C5a
42 42:C1b 50:C1b
43 43:C5a 51:C5a
44 44:C1b 52:C1b
45 45:C1b 53:C1b
46 46:N1a 56:N1a
47 47:O5a 57:O5a
48 48:C5a 58:C5a
49 49:N1a 59:N1a
50 50:O5a 60:O5a
51 51:C5a 61:C5a
52 52:N1a 62:N1a
53 53:O5a 63:O5a
54 54:C5a 64:C5a
55 55:C5a 65:C5a
56 56:N1a 68:N1a
57 57:O5a 69:O5a
58 58:N1b 70:N1b
59 59:O5a 71:O5a
60 60:N1a 72:N1a
61 61:O5a 73:O5a
62 62:N1a 74:N1a
63 63:O5a 75:O5a
64 64:C1b 79:C1b
65 65:C1c 82:C1c
66 66:O2b 85:O2b
67 67:C1a 86:C1a
68 68:P1b 87:P1b #M1
69 69:O1c 88:O2c #R1
70 70:O1c 89:O1c
71 71:O1c 90:O1c
72 72:Z 1:Z
73 73:C1b 6:C1b
74 74:C1y 15:C1y
75 75:O2x 28:O2x
76 76:C1y 29:C1y
77 77:C1y 44:C1y
78 78:C1y 45:C1y
79 79:O1a 46:O1a
80 80:N4y 54:N4y
81 81:O1a 55:O1a
82 82:C8y 66:C8y
83 83:C8x 67:C8x
84 84:C8y 76:C8y
85 85:N5x 77:N5x
86 86:N5x 78:N5x
87 87:C8y 80:C8y
88 88:C8x 81:C8x
89 89:N5x 83:N5x
90 90:N1a 84:N1a
- * 91:P1b #D1
ENTRY1
COMPOUND
C06509
ATOM 90
1 N1y N 23.0109 -17.3081
2 N2x N 23.0109 -20.1215
3 N2x N 25.8721 -17.3490
4 N2x N 25.8448 -20.0806
5 C1z C 21.7165 -17.5193
6 C2y C 23.2357 -16.0274
7 C1y C 21.7165 -19.9308
8 C2y C 23.2290 -21.4158
9 C2y C 25.5997 -16.0613
10 C2y C 27.1868 -17.4715
11 C2y C 25.6064 -21.3680
12 C2y C 27.1528 -19.9103
13 C1z C 21.1172 -16.3340
14 C1a C 20.4291 -17.8599
15 C1y C 22.0640 -15.4074
16 C2y C 24.4280 -15.5710
17 C1y C 21.1172 -21.1025
18 C1z C 22.0640 -22.0221
19 C2y C 24.4280 -21.8722
20 C1z C 26.7372 -15.4005
21 C1y C 27.7113 -16.2725
22 C2x C 27.6773 -18.6910
23 C1y C 26.7508 -21.9949
24 C1z C 27.7182 -21.0956
25 C1b C 19.8092 -16.3203
26 C1a C 20.7697 -15.0532
27 C1b C 22.0913 -14.0927
28 C1a C 24.4210 -14.2425
29 C1b C 19.8297 -21.3204
30 C1b C 22.0504 -23.3299
31 C1a C 23.7306 -24.1691
32 C1a C 24.4210 -23.1938
33 C1b C 26.7305 -14.0791
34 C1a C 24.7633 -12.8969
35 C1b C 29.0260 -16.2658
36 C1b C 26.8871 -23.3096
37 C1a C 28.6353 -20.1317
38 C1a C 28.2018 -22.3355
39 C5a C 19.1552 -15.1826
40 C1b C 20.9605 -13.4319
41 C5a C 19.3731 -22.5466
42 C1b C 20.8991 -23.9908
43 C5a C 27.8680 -13.4116
44 C1b C 29.6732 -15.1214
45 C1b C 28.0861 -23.8477
46 N1a N 17.8542 -15.1759
47 O5a O 19.8297 -14.0585
48 C5a C 20.9741 -12.1172
49 N1a N 18.0790 -22.7509
50 O5a O 20.1975 -23.5480
51 C5a C 20.9623 -25.3055
52 N1a N 27.8612 -12.1036
53 O5a O 29.0057 -14.0722
54 C5a C 30.9879 -15.1145
55 C5a C 28.2085 -25.1557
56 N1a N 19.8433 -11.4564
57 O5a O 22.1186 -11.4767
58 N1b N 19.7615 -25.9663
59 O5a O 22.0231 -25.9732
60 N1a N 31.6420 -13.9770
61 O5a O 31.6557 -16.2589
62 N1a N 27.1392 -25.9118
63 O5a O 29.4144 -25.7006
64 C1b C 19.7615 -27.3219
65 C1c C 18.5829 -28.0100
66 O2b O 18.5829 -29.3656
67 C1a C 17.4112 -27.3219
68 P1b P 17.3773 -30.0673
69 O1c O 18.2173 -31.2538
70 O1c O 16.3747 -29.0856
71 O1c O 16.0395 -30.9151
72 Z Co 24.4143 -18.6432 #+
73 C1b C 29.0875 -18.6365
74 C1y C 30.3749 -19.0656
75 O2x O 31.4581 -18.2823
76 C1y C 30.7973 -20.3463
77 C1y C 32.5684 -19.1201
78 C1y C 32.1529 -20.3463
79 O1a O 30.3613 -21.6338
80 N4y N 33.8288 -18.7113
81 O1a O 32.7932 -21.4567
82 C8y C 34.8711 -19.4334
83 C8x C 34.2987 -17.3490
84 C8y C 36.0767 -18.5480
85 N5x N 34.9935 -20.8232
86 N5x N 35.7089 -17.3557
87 C8y C 37.3029 -19.0928
88 C8x C 36.2948 -21.3953
89 N5x N 37.4596 -20.5369
90 N1a N 38.3792 -18.2823
BOND 97
1 1 5 1
2 1 6 1
3 2 7 1
4 2 8 2
5 3 9 2
6 3 10 1
7 4 11 1
8 4 12 2
9 5 13 1
10 5 14 1 #Down
11 6 15 1
12 6 16 2
13 7 17 1
14 8 18 1
15 8 19 1
16 9 20 1
17 10 21 1
18 10 22 2
19 11 23 1
20 12 24 1
21 13 25 1 #Up
22 13 26 1 #Down
23 15 27 1 #Down
24 16 28 1
25 17 29 1 #Up
26 18 30 1 #Down
27 18 31 1 #Up
28 19 32 1
29 20 33 1 #Up
30 20 34 1 #Down
31 21 35 1 #Down
32 23 36 1 #Down
33 24 37 1
34 24 38 1
35 25 39 1
36 27 40 1
37 29 41 1
38 30 42 1
39 33 43 1
40 35 44 1
41 36 45 1
42 39 46 1
43 39 47 2
44 40 48 1
45 41 49 1
46 41 50 2
47 42 51 1
48 43 52 1
49 43 53 2
50 44 54 1
51 45 55 1
52 48 56 1
53 48 57 2
54 51 58 1
55 51 59 2
56 54 60 1
57 54 61 2
58 55 62 1
59 55 63 2
60 58 64 1
61 64 65 1
62 65 66 1
63 65 67 1 #Down
64 66 68 1
65 68 69 1
66 68 70 1
67 68 71 2
68 5 7 1
69 9 16 1
70 11 19 2
71 12 22 1
72 13 15 1
73 17 18 1
74 20 21 1
75 23 24 1
76 72 73 1
77 74 73 1 #Up
78 74 75 1
79 74 76 1
80 75 77 1
81 76 78 1
82 76 79 1 #Down
83 77 80 1 #Up
84 78 81 1 #Down
85 80 82 1
86 80 83 1
87 82 84 2
88 82 85 1
89 83 86 2
90 84 87 1
91 85 88 2
92 87 89 2
93 87 90 1
94 77 78 1
95 84 86 1
96 88 89 1
97 1 72 1
ENTRY2
COMPOUND
C06510
ATOM 113
1 Z Co 24.2088 -16.9030 #+
2 N1y N 22.8049 -15.5627
3 N2x N 22.8049 -18.3779
4 N2x N 25.6678 -15.6103
5 N2x N 25.6363 -18.3384
6 C1b C 28.8798 -16.4750
7 C1z C 21.5044 -15.7768
8 C2y C 23.0271 -14.2858
9 C1y C 21.5044 -18.1877
10 C2y C 23.0190 -19.6707
11 C2y C 25.3904 -14.3175
12 C2y C 26.9764 -15.7292
13 C2y C 25.3982 -19.6231
14 C2y C 26.9447 -18.1719
15 C1y C 30.1645 -17.3232
16 C1z C 20.9096 -14.5873
17 C1a C 20.2197 -16.1179
18 C1y C 21.8613 -13.6674
19 C2y C 24.2166 -13.8339
20 C1y C 20.9096 -19.3535
21 C1z C 21.8532 -20.2813
22 C2y C 24.2166 -20.1307
23 C1z C 26.5245 -13.6593
24 C1y C 27.5079 -14.5317
25 C2x C 27.4681 -16.9426
26 C1y C 26.5404 -20.2576
27 C1z C 27.5079 -19.3535
28 O2x O 31.2431 -16.5461
29 C1y C 30.5927 -18.6079
30 C1b C 19.6010 -14.5793
31 C1a C 20.5607 -13.3104
32 C1b C 21.8772 -12.3509
33 C1a C 24.2088 -12.5016
34 C1b C 19.6249 -19.5835
35 C1b C 21.8374 -21.5899
36 C1a C 23.5264 -22.7065
37 C1a C 24.2088 -21.4471
38 C1b C 26.5245 -12.3429
39 C1a C 24.8354 -11.0863
40 C1b C 28.8163 -14.5238
41 C1b C 26.6830 -21.5662
42 C1a C 28.3567 -18.3205
43 C1a C 27.9916 -20.5906
44 C1y C 32.3613 -17.3789
45 C1y C 31.9409 -18.6079
46 O1a O 30.1486 -19.8929
47 C5a C 18.9508 -13.4452
48 C1b C 20.7509 -11.6927
49 C5a C 19.1649 -20.8048
50 C1b C 20.6955 -22.2482
51 C5a C 27.6586 -11.6768
52 C1b C 29.4667 -13.3817
53 C1b C 27.8727 -22.1053
54 N4y N 33.6143 -16.9665
55 O1a O 32.5832 -19.7105
56 N1a N 17.6500 -13.4374
57 O5a O 19.6169 -12.3192
58 C5a C 20.7668 -10.3760
59 N1a N 17.8722 -21.0111
60 O5a O 19.9897 -21.8121
61 C5a C 20.6874 -23.5646
62 N1a N 27.6505 -10.3602
63 O5a O 28.7926 -12.3351
64 C5a C 30.7751 -13.3739
65 C5a C 27.9994 -23.4140
66 C8y C 34.6612 -17.6880
67 C8x C 34.0823 -15.6025
68 N1a N 19.6327 -9.7100
69 O5a O 21.9089 -9.7337
70 N1b N 19.5534 -24.2228
71 O5a O 21.8137 -24.2309
72 N1a N 31.4333 -12.2318
73 O5a O 31.4414 -14.5158
74 N1a N 26.9288 -24.1674
75 O5a O 29.2050 -23.9533
76 C8y C 35.8665 -16.8078
77 N5x N 34.7881 -19.0760
78 N5x N 35.5018 -15.6103
79 C1b C 19.5534 -25.5790
80 C8y C 37.0880 -17.3471
81 C8x C 36.0887 -19.6548
82 C1c C 18.3717 -26.2690
83 N5x N 37.2545 -18.7984
84 N1a N 38.1744 -16.5461
85 O2b O 18.3717 -27.6250
86 C1a C 17.1981 -25.5790
87 P1b P 17.1664 -28.3230
88 O2c O 17.6564 -29.4466
89 O1c O 16.2410 -27.2050
90 O1c O 16.1829 -29.3064
91 P1b P 18.4417 -30.4946
92 O2b O 19.5851 -29.7266
93 O1c O 19.3517 -31.6804
94 O1c O 17.3883 -31.4080
95 C1b C 20.6161 -28.7908
96 C1y C 21.9485 -29.2271
97 O2x O 23.0508 -28.4341
98 C1y C 22.3767 -30.5435
99 C1y C 24.1929 -29.2825
100 C1y C 23.7647 -30.5435
101 O1a O 21.9326 -31.8600
102 N4y N 25.4854 -28.8623
103 O1a O 24.5735 -31.6776
104 C8y C 26.5482 -29.6077
105 C8x C 25.9613 -27.4665
106 C8y C 27.7853 -28.6958
107 N5x N 26.6830 -31.0272
108 N5x N 27.4127 -27.4744
109 C8y C 29.0463 -29.2508
110 C8y C 28.0153 -31.6141
111 N4x N 29.3450 -30.8118
112 O5x O 30.1567 -28.4260
113 N1a N 28.1661 -33.0721
BOND 123
1 1 2 1
2 1 6 1
3 2 7 1
4 2 8 1
5 3 9 1
6 3 10 2
7 4 11 2
8 4 12 1
9 5 13 1
10 5 14 2
11 15 6 1 #Up
12 7 16 1
13 7 17 1 #Down
14 8 18 1
15 8 19 2
16 9 20 1
17 10 21 1
18 10 22 1
19 11 23 1
20 12 24 1
21 12 25 2
22 13 26 1
23 14 27 1
24 15 28 1
25 15 29 1
26 16 30 1 #Up
27 16 31 1 #Down
28 18 32 1 #Down
29 19 33 1
30 20 34 1 #Up
31 21 35 1 #Down
32 21 36 1 #Up
33 22 37 1
34 23 38 1 #Up
35 23 39 1 #Down
36 24 40 1 #Down
37 26 41 1 #Down
38 27 42 1
39 27 43 1
40 28 44 1
41 29 45 1
42 29 46 1 #Down
43 30 47 1
44 32 48 1
45 34 49 1
46 35 50 1
47 38 51 1
48 40 52 1
49 41 53 1
50 44 54 1 #Up
51 45 55 1 #Down
52 47 56 1
53 47 57 2
54 48 58 1
55 49 59 1
56 49 60 2
57 50 61 1
58 51 62 1
59 51 63 2
60 52 64 1
61 53 65 1
62 54 66 1
63 54 67 1
64 58 68 1
65 58 69 2
66 61 70 1
67 61 71 2
68 64 72 1
69 64 73 2
70 65 74 1
71 65 75 2
72 66 76 2
73 66 77 1
74 67 78 2
75 70 79 1
76 76 80 1
77 77 81 2
78 79 82 1
79 80 83 2
80 80 84 1
81 82 85 1
82 82 86 1 #Down
83 85 87 1
84 87 88 1
85 87 89 1
86 87 90 2
87 88 91 1
88 91 92 1
89 91 93 1
90 91 94 2
91 92 95 1
92 96 95 1 #Up
93 96 97 1
94 96 98 1
95 97 99 1
96 98 100 1
97 98 101 1 #Down
98 99 102 1 #Up
99 100 103 1 #Down
100 102 104 1
101 102 105 1
102 104 106 2
103 104 107 1
104 105 108 2
105 106 109 1
106 107 110 2
107 109 111 1
108 109 112 2
109 110 113 1
110 7 9 1
111 11 19 1
112 13 22 2
113 14 25 1
114 16 18 1
115 20 21 1
116 23 24 1
117 26 27 1
118 44 45 1
119 76 78 1
120 81 83 1
121 99 100 1
122 106 108 1
123 110 111 1
