ALIGN 15
1 1:C1z 1:C1z #R1
2 2:O2x 2:O2x #M1
3 3:C1x 3:C1x #M1
4 5:C6a 9:C6a #M1
5 6:C1y 4:C1y
6 7:C1y 12:C1y
7 9:O6a 14:O6a
8 10:O6a 15:O6a
9 11:C1y 5:C1y
10 12:O1a 13:O1a
11 32:C1c 6:C1c
12 33:C1b 7:C1b
13 34:O1a 10:O1a
14 35:O1a 11:O1a
15 36:O1a 8:O1a
- 4:O2b * #D1
- * 116:O2a #D1
ENTRY1
COMPOUND
C04121
ATOM 36
1 C1z C 18.8934 -16.0804
2 O2x O 17.7512 -15.4190
3 C1x C 18.8934 -17.3946
4 O2b O 20.9894 -17.6555
5 C6a C 20.0222 -15.4190
6 C1y C 16.6109 -16.0804
7 C1y C 17.7512 -18.0731
8 P1b P 22.3107 -17.6555
9 O6a O 19.9932 -14.1106
10 O6a O 21.1515 -16.0804
11 C1y C 16.6109 -17.3946
12 O1a O 17.7571 -19.3759
13 O2b O 23.6136 -17.6555
14 O1c O 22.3107 -19.1038
15 O1c O 22.3107 -16.1324
16 C1b C 24.9291 -17.6555
17 C1y C 26.1744 -18.0443
18 O2x O 27.2346 -17.2727
19 C1y C 26.5918 -19.2896
20 C1y C 28.3119 -18.0615
21 C1y C 27.9245 -19.2896
22 O1a O 25.8386 -20.3556
23 N4y N 29.1468 -15.8652
24 O1a O 28.6948 -20.3441
25 C8y C 27.9991 -15.1995
26 C8x C 30.2933 -15.2225
27 N5x N 27.9590 -13.8841
28 O5x O 26.8700 -15.8478
29 C8x C 30.2933 -13.8898
30 C8y C 29.1526 -13.2239
31 N1a N 29.1526 -11.9141
32 C1c C 15.4124 -15.3677
33 C1b C 15.4173 -13.9912
34 O1a O 14.2276 -13.2989
35 O1a O 15.2017 -18.3548
36 O1a O 14.2105 -16.0485
BOND 38
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 1 5 1 #Down
5 2 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 2
10 6 11 1
11 7 12 1 #Up
12 8 13 1
13 8 14 1
14 8 15 2
15 13 16 1
16 17 16 1 #Up
17 17 18 1
18 17 19 1
19 18 20 1
20 19 21 1
21 19 22 1 #Down
22 20 23 1 #Up
23 21 24 1 #Down
24 23 25 1
25 23 26 1
26 25 27 1
27 25 28 2
28 26 29 2
29 27 30 2
30 30 31 1
31 7 11 1
32 20 21 1
33 29 30 1
34 6 32 1 #Up
35 32 33 1
36 33 34 1
37 11 35 1 #Up
38 32 36 1 #Down
ENTRY2
COMPOUND
C19876
ATOM 155
1 C1z C 12.7560 -14.2982
2 O2x O 11.4948 -13.6676
3 C1x C 12.7560 -15.6995
4 C1y C 10.3037 -14.3683
5 C1y C 10.3037 -15.7696
6 C1c C 9.1125 -13.7377
7 C1b C 9.0425 -12.3364
8 O1a O 7.9214 -14.4383
9 C6a C 13.7369 -15.3492
10 O1a O 7.7813 -11.7058
11 O1a O 9.1826 -16.4703
12 C1y C 11.5649 -16.4002
13 O1a O 11.5649 -17.8015
14 O6a O 15.1022 -15.0334
15 O6a O 13.3278 -16.6895
16 C6a C 9.7570 -5.2727
17 C1z C 8.6346 -5.9743
18 O2x O 7.3718 -5.3429
19 C1x C 8.6346 -7.3774
20 C1y C 6.1792 -6.0444
21 C1y C 7.4420 -8.0790
22 C1y C 6.1792 -7.4476
23 C1c C 4.9866 -5.4130
24 O1a O 7.4420 -9.4820
25 O1a O 5.0567 -8.1491
26 C1b C 4.9164 -4.0099
27 O1a O 3.7939 -6.1146
28 O6a O 10.9497 -5.9743
29 O6a O 9.7382 -3.8697
30 C1y C 21.6433 -13.7845
31 C1y C 20.4311 -13.0851
32 C1y C 22.8560 -13.0851
33 O7a O 21.6433 -15.1835
34 C1y C 20.4311 -11.6859
35 O2b O 19.2091 -13.7845
36 C1y C 22.8560 -11.6859
37 N1b N 24.0687 -13.7751
38 C7a C 20.4403 -15.8829
39 O2x O 21.6433 -10.9772
40 C1b C 19.1391 -10.9772
41 P1b P 17.8101 -13.7751
42 O2a O 24.0687 -10.9772
43 C5a C 24.0687 -15.1835
44 C1b C 20.4403 -17.2914
45 O6a O 19.2091 -15.1835
46 O2a O 19.1391 -9.5780
47 O1c O 17.8006 -12.3761
48 O1c O 16.4017 -13.7751
49 O1c O 17.8004 -15.1742
50 C1b C 25.2718 -10.2869
51 C1b C 25.2718 -15.8829
52 O5a O 22.8560 -15.8829
53 C1c C 19.2186 -17.9817
54 C1z C 19.1904 -8.1694
55 C1y C 26.4935 -10.9772
56 C1c C 25.2812 -17.2914
57 C1b C 19.2186 -19.3901
58 O1a O 18.0059 -17.2914
59 C1x C 17.9780 -8.8784
60 O2x O 19.1904 -6.7705
61 C6a C 20.4681 -8.6825
62 C1y C 26.4935 -12.3853
63 O2x O 27.7062 -10.2869
64 C1b C 24.0687 -17.9817
65 O1a O 26.5030 -17.9912
66 C1b C 18.0059 -20.0896
67 C1y C 16.7654 -8.1694
68 C1y C 17.9780 -6.0710
69 O6a O 20.5338 -9.9133
70 O6a O 21.6247 -7.9363
71 C1y C 27.7062 -13.0851
72 O1a O 25.2718 -12.7352
73 C1y C 28.9188 -10.9772
74 C1b C 24.0687 -19.3809
75 C1b C 18.0059 -21.4981
76 O2a O 15.6739 -8.9156
77 C1y C 16.7654 -6.7705
78 C1c C 17.8660 -4.6438
79 C1y C 28.9188 -12.3853
80 O7a O 27.7062 -14.4839
81 O2b O 30.1313 -10.2869
82 C1b C 22.8560 -20.0896
83 C1b C 16.7933 -22.1883
84 C1z C 14.4990 -9.6338
85 O1a O 15.5250 -6.1453
86 C1b C 19.0226 -3.8789
87 O1a O 16.6348 -4.0001
88 N1b N 30.9705 -13.0851
89 C7a C 28.9279 -15.1835
90 P1b P 30.1313 -8.8876
91 C1b C 22.8560 -21.4981
92 C1b C 16.7933 -23.5968
93 O2x O 13.2770 -8.9809
94 C1x C 14.5363 -11.0845
95 C6a C 15.6927 -10.3147
96 O1a O 19.0271 -2.5077
97 C5a C 32.1924 -12.3761
98 C1b C 28.9279 -16.5828
99 O6a O 30.1313 -14.4839
100 O1c O 28.7230 -8.8784
101 O1c O 30.1219 -7.4792
102 O1c O 31.5304 -8.8784
103 C1b C 21.6433 -22.1883
104 C1b C 15.5806 -24.2961
105 C1y C 12.0224 -9.6899
106 C1y C 13.3423 -11.7512
107 O6a O 16.8775 -9.6151
108 O6a O 15.7021 -11.6952
109 C1b C 33.4051 -13.0851
110 O5a O 32.2531 -10.9772
111 C1c C 30.1405 -17.2822
112 C1b C 21.6433 -23.5873
113 C1b C 15.5806 -25.6952
114 C1y C 12.0596 -11.0797
115 C1c C 10.8707 -9.0278
116 O2a O 13.3095 -13.1411
117 C1c C 33.4051 -14.4839
118 C1b C 30.1405 -18.6907
119 O1a O 31.3532 -16.5828
120 C1b C 20.4403 -24.2961
121 C1b C 14.3683 -26.3950
122 O1a O 10.9266 -11.8072
123 C1b C 10.8426 -7.6472
124 O1a O 9.6860 -9.7459
125 C1b C 34.6083 -15.1835
126 O1a O 32.1924 -15.1835
127 C1b C 31.3624 -19.3809
128 C1b C 20.4403 -25.7047
129 C1b C 14.3683 -27.7939
130 O2a O 9.6206 -6.9942
131 C1b C 34.5987 -16.6014
132 C1b C 31.3624 -20.7799
133 C1b C 19.2278 -26.4041
134 C1b C 13.1558 -28.4934
135 C1b C 35.8393 -17.3196
136 C1b C 32.5749 -21.4981
137 C1b C 19.2278 -27.8031
138 C1a C 13.1558 -29.9018
139 C1b C 35.8299 -18.7465
140 C1b C 32.5749 -22.8973
141 C1a C 18.0151 -28.5028
142 C1b C 37.0612 -19.4553
143 C1b C 33.7875 -23.5782
144 C1b C 37.0518 -20.8545
145 C1b C 33.7875 -24.9865
146 C1b C 38.2644 -21.5632
147 C1b C 34.9907 -25.6860
148 C1b C 38.2552 -22.9625
149 C1b C 34.9907 -27.0850
150 C1b C 39.4675 -23.6619
151 C1b C 36.2033 -27.7844
152 C1b C 39.4675 -25.0611
153 C1a C 36.2033 -29.1928
154 C1a C 40.6801 -25.7700
155 O1a O 3.6677 -3.3699
BOND 160
1 1 2 1
2 1 3 1
3 2 4 1
4 4 5 1
5 4 6 1 #Up
6 6 7 1
7 6 8 1 #Down
8 1 9 1 #Up
9 7 10 1
10 5 11 1 #Up
11 12 5 1
12 3 12 1
13 12 13 1 #Up
14 9 14 1
15 9 15 2
16 17 16 1 #Up
17 17 18 1
18 17 19 1
19 18 20 1
20 19 21 1
21 20 22 1
22 20 23 1 #Up
23 21 24 1 #Up
24 22 25 1 #Up
25 23 26 1
26 23 27 1 #Down
27 21 22 1
28 16 28 1
29 16 29 2
30 30 31 1
31 30 32 1
32 30 33 1 #Up
33 31 34 1
34 31 35 1 #Down
35 32 36 1
36 32 37 1 #Down
37 33 38 1
38 34 39 1
39 34 40 1 #Up
40 35 41 1
41 36 42 1 #Up
42 37 43 1
43 38 44 1
44 38 45 2
45 40 46 1
46 41 47 1
47 41 48 1
48 41 49 2
49 42 50 1
50 43 51 1
51 43 52 2
52 44 53 1
53 46 54 1
54 55 50 1 #Up
55 51 56 1
56 53 57 1
57 53 58 1 #Up
58 54 59 1
59 54 60 1
60 54 61 1 #Up
61 55 62 1
62 55 63 1
63 56 64 1
64 56 65 1 #Down
65 57 66 1
66 59 67 1
67 60 68 1
68 61 69 1
69 61 70 2
70 62 71 1
71 62 72 1 #Down
72 63 73 1
73 64 74 1
74 66 75 1
75 67 76 1 #Up
76 67 77 1
77 68 78 1 #Up
78 71 79 1
79 71 80 1 #Up
80 73 81 1 #Down
81 74 82 1
82 75 83 1
83 84 76 1 #Down
84 77 85 1 #Up
85 78 86 1
86 78 87 1 #Down
87 79 88 1 #Down
88 80 89 1
89 81 90 1
90 82 91 1
91 83 92 1
92 84 93 1
93 84 94 1
94 84 95 1 #Up
95 86 96 1
96 88 97 1
97 89 98 1
98 89 99 2
99 90 100 1
100 90 101 1
101 90 102 2
102 91 103 1
103 92 104 1
104 93 105 1
105 94 106 1
106 95 107 1
107 95 108 2
108 97 109 1
109 97 110 2
110 98 111 1
111 103 112 1
112 104 113 1
113 105 114 1
114 105 115 1 #Up
115 106 116 1 #Up
116 109 117 1
117 111 118 1
118 111 119 1 #Down
119 112 120 1
120 113 121 1
121 114 122 1 #Up
122 115 123 1
123 115 124 1 #Down
124 117 125 1
125 117 126 1 #Up
126 118 127 1
127 120 128 1
128 121 129 1
129 123 130 1
130 125 131 1
131 127 132 1
132 128 133 1
133 129 134 1
134 131 135 1
135 132 136 1
136 133 137 1
137 134 138 1
138 135 139 1
139 136 140 1
140 137 141 1
141 139 142 1
142 140 143 1
143 142 144 1
144 143 145 1
145 144 146 1
146 145 147 1
147 146 148 1
148 147 149 1
149 148 150 1
150 149 151 1
151 150 152 1
152 151 153 1
153 152 154 1
154 36 39 1
155 68 77 1
156 73 79 1
157 106 114 1
158 17 130 1 #Down
159 26 155 1
160 1 116 1 #Down
