Showing NP-Card for Caniferolide A (NP0019299)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:51:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019299 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Caniferolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Caniferolide A is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019299 (Caniferolide A)
Mrv1652307042107473D
231237 0 0 0 0 999 V2000
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8119 1 0 0 0 0
8120 1 0 0 0 0
8121 1 0 0 0 0
9122 1 0 0 0 0
10123 1 6 0 0 0
12124 1 6 0 0 0
13125 1 0 0 0 0
13126 1 0 0 0 0
14127 1 0 0 0 0
14128 1 0 0 0 0
15129 1 1 0 0 0
19130 1 6 0 0 0
20131 1 0 0 0 0
20132 1 0 0 0 0
20133 1 0 0 0 0
21134 1 6 0 0 0
22135 1 0 0 0 0
24136 1 0 0 0 0
25137 1 0 0 0 0
28138 1 0 0 0 0
31139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
33142 1 0 0 0 0
36143 1 6 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
39147 1 6 0 0 0
40148 1 0 0 0 0
40149 1 0 0 0 0
40150 1 0 0 0 0
42151 1 6 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 1 0 0 0
45156 1 0 0 0 0
46157 1 1 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
47160 1 0 0 0 0
48161 1 1 0 0 0
49162 1 0 0 0 0
50163 1 6 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 6 0 0 0
56168 1 0 0 0 0
57169 1 0 0 0 0
58170 1 6 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
59173 1 0 0 0 0
60174 1 6 0 0 0
61175 1 0 0 0 0
62176 1 0 0 0 0
62177 1 0 0 0 0
63178 1 6 0 0 0
64179 1 0 0 0 0
65180 1 0 0 0 0
65181 1 0 0 0 0
66182 1 0 0 0 0
66183 1 0 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
68186 1 6 0 0 0
69187 1 0 0 0 0
70188 1 0 0 0 0
70189 1 0 0 0 0
71190 1 0 0 0 0
71191 1 0 0 0 0
72192 1 1 0 0 0
73193 1 0 0 0 0
73194 1 0 0 0 0
73195 1 0 0 0 0
74196 1 1 0 0 0
75197 1 0 0 0 0
79198 1 0 0 0 0
81199 1 6 0 0 0
82200 1 0 0 0 0
82201 1 0 0 0 0
83202 1 1 0 0 0
84203 1 0 0 0 0
85204 1 0 0 0 0
85205 1 0 0 0 0
86206 1 6 0 0 0
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88208 1 0 0 0 0
88209 1 0 0 0 0
89210 1 1 0 0 0
90211 1 0 0 0 0
91212 1 0 0 0 0
91213 1 0 0 0 0
92214 1 0 0 0 0
92215 1 0 0 0 0
93216 1 0 0 0 0
93217 1 0 0 0 0
94218 1 6 0 0 0
95219 1 0 0 0 0
96220 1 1 0 0 0
98221 1 1 0 0 0
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100223 1 0 0 0 0
100224 1 0 0 0 0
100225 1 0 0 0 0
101226 1 0 0 0 0
101227 1 0 0 0 0
102228 1 1 0 0 0
107229 1 0 0 0 0
108230 1 1 0 0 0
109231 1 0 0 0 0
M END
3D MOL for NP0019299 (Caniferolide A)
RDKit 3D
231237 0 0 0 0 0 0 0 0999 V2000
-4.8489 1.4976 5.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
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89 90 1 0
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91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
81101 1 0
101102 1 0
102103 1 0
104103 1 6
104105 2 0
104106 2 0
104107 1 0
102108 1 0
108109 1 0
41 5 1 0
99 52 1 0
38 12 1 0
108 78 1 0
28 23 1 0
98 96 1 0
34 26 1 0
1110 1 0
1111 1 0
1112 1 0
2113 1 0
2114 1 0
3115 1 1
5116 1 1
6117 1 0
6118 1 0
8119 1 0
8120 1 0
8121 1 0
9122 1 0
10123 1 6
12124 1 6
13125 1 0
13126 1 0
14127 1 0
14128 1 0
15129 1 1
19130 1 6
20131 1 0
20132 1 0
20133 1 0
21134 1 6
22135 1 0
24136 1 0
25137 1 0
28138 1 0
31139 1 0
33140 1 0
33141 1 0
33142 1 0
36143 1 6
37144 1 0
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39147 1 6
40148 1 0
40149 1 0
40150 1 0
42151 1 6
43152 1 0
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44155 1 1
45156 1 0
46157 1 1
47158 1 0
47159 1 0
47160 1 0
48161 1 1
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50163 1 6
51164 1 0
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59172 1 0
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60174 1 6
61175 1 0
62176 1 0
62177 1 0
63178 1 6
64179 1 0
65180 1 0
65181 1 0
66182 1 0
66183 1 0
67184 1 0
67185 1 0
68186 1 6
69187 1 0
70188 1 0
70189 1 0
71190 1 0
71191 1 0
72192 1 1
73193 1 0
73194 1 0
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74196 1 1
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79198 1 0
81199 1 6
82200 1 0
82201 1 0
83202 1 1
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87207 1 0
88208 1 0
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91212 1 0
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92214 1 0
92215 1 0
93216 1 0
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94218 1 6
95219 1 0
96220 1 1
98221 1 1
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100223 1 0
100224 1 0
100225 1 0
101226 1 0
101227 1 0
102228 1 1
107229 1 0
108230 1 1
109231 1 0
M END
3D SDF for NP0019299 (Caniferolide A)
Mrv1652307042107473D
231237 0 0 0 0 999 V2000
-4.8489 1.4976 5.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 0.9283 5.9099 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5846 -0.5561 6.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1445 -1.4082 7.8541 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9671 -3.3197 7.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6098 -1.3138 6.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -0.8440 5.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7934 0.3805 5.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2518 0.0868 5.0147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3559 -0.5172 3.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5940 0.4771 2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 0.4331 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -0.5877 1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0217 1.4178 0.7938 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6177 2.6559 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 1.7836 -0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2873 2.7049 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 2.4254 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 3.7615 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 4.4521 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 3.7902 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 2.4457 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 1.7952 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 1.8062 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 0.5957 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5353 4.5737 4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 4.4973 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 5.7088 3.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -1.3703 3.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3443 -2.8466 5.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -1.4498 3.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3530 -2.2715 2.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6573 -1.6203 2.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -2.6043 1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0657 -1.3981 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7490 -4.6309 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 -3.7712 -0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7577 -6.0611 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 -4.5992 -1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9428 -3.6351 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -4.1942 -2.9654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5278 -3.0813 -3.5180 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8286 -3.2133 -3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.7799 -3.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8122 -0.6034 -3.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9729 0.5063 -3.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0138 1.0738 -2.8546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2089 0.4392 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 2.5743 -2.7344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9422 3.2516 -3.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1716 4.6643 -2.9552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0823 5.1466 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 5.6323 -4.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2494 6.6173 -4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 7.7475 -3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 6.3601 -4.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8524 6.7895 -6.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 5.0119 -4.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7957 3.5914 -6.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6412 3.3409 -7.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7870 4.0942 -8.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 1.8831 -7.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1656 1.7338 -8.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1666 -1.4121 -7.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -1.1951 -7.8304 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3081 -2.9395 -2.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8065 -4.1585 -1.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8751 -5.1920 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 5.1029 -4.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2942 6.4115 -3.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1124 6.2884 -2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 7.0784 -1.5012 S 0 0 2 0 0 6 0 0 0 0 0 0
5.5874 6.3117 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 7.1273 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 8.6607 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 7.1836 -4.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 8.1160 -5.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 1.6154 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4768 1.0894 4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 0.8381 6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 -0.5907 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 1.0052 5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -1.2281 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8053 0.9890 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5584 2.2692 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 3.4239 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
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74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 6 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
81101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
104103 1 6 0 0 0
104105 2 0 0 0 0
104106 2 0 0 0 0
104107 1 0 0 0 0
102108 1 0 0 0 0
108109 1 0 0 0 0
41 5 1 0 0 0 0
99 52 1 0 0 0 0
38 12 1 0 0 0 0
108 78 1 0 0 0 0
28 23 1 0 0 0 0
98 96 1 0 0 0 0
34 26 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
2113 1 0 0 0 0
2114 1 0 0 0 0
3115 1 1 0 0 0
5116 1 1 0 0 0
6117 1 0 0 0 0
6118 1 0 0 0 0
8119 1 0 0 0 0
8120 1 0 0 0 0
8121 1 0 0 0 0
9122 1 0 0 0 0
10123 1 6 0 0 0
12124 1 6 0 0 0
13125 1 0 0 0 0
13126 1 0 0 0 0
14127 1 0 0 0 0
14128 1 0 0 0 0
15129 1 1 0 0 0
19130 1 6 0 0 0
20131 1 0 0 0 0
20132 1 0 0 0 0
20133 1 0 0 0 0
21134 1 6 0 0 0
22135 1 0 0 0 0
24136 1 0 0 0 0
25137 1 0 0 0 0
28138 1 0 0 0 0
31139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
33142 1 0 0 0 0
36143 1 6 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
39147 1 6 0 0 0
40148 1 0 0 0 0
40149 1 0 0 0 0
40150 1 0 0 0 0
42151 1 6 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 1 0 0 0
45156 1 0 0 0 0
46157 1 1 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
47160 1 0 0 0 0
48161 1 1 0 0 0
49162 1 0 0 0 0
50163 1 6 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 6 0 0 0
56168 1 0 0 0 0
57169 1 0 0 0 0
58170 1 6 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
59173 1 0 0 0 0
60174 1 6 0 0 0
61175 1 0 0 0 0
62176 1 0 0 0 0
62177 1 0 0 0 0
63178 1 6 0 0 0
64179 1 0 0 0 0
65180 1 0 0 0 0
65181 1 0 0 0 0
66182 1 0 0 0 0
66183 1 0 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
68186 1 6 0 0 0
69187 1 0 0 0 0
70188 1 0 0 0 0
70189 1 0 0 0 0
71190 1 0 0 0 0
71191 1 0 0 0 0
72192 1 1 0 0 0
73193 1 0 0 0 0
73194 1 0 0 0 0
73195 1 0 0 0 0
74196 1 1 0 0 0
75197 1 0 0 0 0
79198 1 0 0 0 0
81199 1 6 0 0 0
82200 1 0 0 0 0
82201 1 0 0 0 0
83202 1 1 0 0 0
84203 1 0 0 0 0
85204 1 0 0 0 0
85205 1 0 0 0 0
86206 1 6 0 0 0
87207 1 0 0 0 0
88208 1 0 0 0 0
88209 1 0 0 0 0
89210 1 1 0 0 0
90211 1 0 0 0 0
91212 1 0 0 0 0
91213 1 0 0 0 0
92214 1 0 0 0 0
92215 1 0 0 0 0
93216 1 0 0 0 0
93217 1 0 0 0 0
94218 1 6 0 0 0
95219 1 0 0 0 0
96220 1 1 0 0 0
98221 1 1 0 0 0
99222 1 6 0 0 0
100223 1 0 0 0 0
100224 1 0 0 0 0
100225 1 0 0 0 0
101226 1 0 0 0 0
101227 1 0 0 0 0
102228 1 1 0 0 0
107229 1 0 0 0 0
108230 1 1 0 0 0
109231 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019299
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H122O31S/c1-13-58(102-63-35-76(12,95)74(45(11)101-63)105-62-27-25-59(44(10)100-62)103-75(94)42(8)68(91)46-22-24-53-54(29-46)57(85)28-38(4)64(53)87)39(5)66(89)40(6)67(90)41(7)69-43(9)70-71(106-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-60(108-109(97,98)99)72(92)77(96,107-52)73(93)65(88)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(86)104-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,88-92,95-96H,13-20,23,25,27,30-35H2,1-12H3,(H,97,98,99)/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1
> <INCHI_KEY>
MQBMSTOLJOERHG-ZFLOMTAISA-N
> <FORMULA>
C77H122O31S
> <MOLECULAR_WEIGHT>
1575.85
> <EXACT_MASS>
1574.769078322
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
160.7610730861023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid
> <JCHEM_LOGP>
1.4268022010984527
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.27044749382521
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7274257920794494
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1855280677460307
> <JCHEM_POLAR_SURFACE_AREA>
509.31000000000006
> <JCHEM_REFRACTIVITY>
390.2026999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019299 (Caniferolide A)
RDKit 3D
231237 0 0 0 0 0 0 0 0999 V2000
-4.8489 1.4976 5.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 0.9283 5.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 -0.5561 6.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3088 -0.9730 6.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.4082 7.8541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4777 -2.7914 7.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -2.7281 7.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9671 -3.3197 7.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -3.5751 6.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 -1.3311 6.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6098 -1.3138 6.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -0.8440 5.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7934 0.3805 5.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 0.0868 5.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -0.5172 3.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5940 0.4771 2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 0.4331 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -0.5877 1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0217 1.4178 0.7938 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6177 2.6559 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 1.7836 -0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2873 2.7049 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 2.4254 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 3.7615 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 4.4521 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 3.7902 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 2.4457 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 1.7952 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 1.8062 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 0.5957 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 2.5613 3.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 3.8545 3.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 4.5737 4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 4.4973 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 5.7088 3.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -1.3703 3.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5052 -2.4378 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -1.8463 4.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 -0.3712 7.8611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1251 -0.3276 8.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -0.5922 8.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -1.3871 5.2399 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3443 -2.8466 5.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -1.4498 3.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3220 -0.2414 3.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 -2.2715 2.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6573 -1.6203 2.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -2.6043 1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0657 -1.3981 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 -3.4019 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7490 -4.6309 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 -3.7712 -0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2941 -4.5838 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -5.9357 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -6.5807 1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -6.6763 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -6.2788 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 -5.9525 -1.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7577 -6.0611 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 -4.5992 -1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9428 -3.6351 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -4.1942 -2.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 -3.0813 -3.5180 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8286 -3.2133 -3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.7799 -3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -0.6034 -3.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 0.5063 -3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 1.0738 -2.8546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2089 0.4392 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 2.5743 -2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 3.2516 -3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 4.6643 -2.9552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0823 5.1466 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 5.6323 -4.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5030 4.8898 -5.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2494 6.6173 -4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 7.7475 -3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 6.3601 -4.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8524 6.7895 -6.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 5.0119 -4.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 4.8930 -5.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7957 3.5914 -6.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 3.3409 -7.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7870 4.0942 -8.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 1.8831 -7.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.7338 -8.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8226 2.3005 -7.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 0.3082 -8.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -0.4398 -7.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1666 -1.4121 -7.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -1.1951 -7.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -0.9960 -6.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 -1.4120 -5.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -1.6059 -4.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9329 -0.6630 -3.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -2.9783 -3.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3151 -3.2001 -3.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -2.9395 -2.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8065 -4.1585 -1.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8751 -5.1920 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 5.1029 -4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 6.4115 -3.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1124 6.2884 -2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 7.0784 -1.5012 S 0 0 2 0 0 6 0 0 0 0 0 0
5.5874 6.3117 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 7.1273 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 8.6607 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 7.1836 -4.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 8.1160 -5.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 1.6154 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 2.4755 6.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6407 0.7980 5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 1.4984 6.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.0368 5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 -0.6312 7.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 -1.4498 8.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -3.0336 8.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -3.5504 7.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -3.1303 9.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -2.9696 7.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 -4.4324 7.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 -4.4346 6.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 -0.9989 5.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -0.5615 4.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 1.0894 4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 0.8381 6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 -0.5907 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 1.0052 5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -1.2281 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8053 0.9890 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5584 2.2692 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 3.4239 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9988 3.0342 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 0.8956 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9053 2.1987 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 4.3431 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 5.4789 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 0.7596 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 2.0639 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 4.1943 3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 5.6531 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 4.4407 5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 -0.7010 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -2.0942 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5845 -2.6726 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 -3.3734 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 0.6918 7.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.8543 9.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 0.7262 9.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 -0.7154 8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2718 -1.0521 5.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -3.2528 5.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 -2.8076 6.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -3.4279 5.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019299 (Caniferolide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.849 1.498 5.551 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.517 0.928 5.910 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.585 -0.556 6.290 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.309 -0.973 6.582 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.144 -1.408 7.854 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.478 -2.791 7.905 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.159 -2.728 7.135 0.00 0.00 C+0 HETATM 8 C UNK 0 0.967 -3.320 7.978 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.293 -3.575 6.037 0.00 0.00 O+0 HETATM 10 C UNK 0 0.227 -1.331 6.740 0.00 0.00 C+0 HETATM 11 O UNK 0 1.610 -1.314 6.520 0.00 0.00 O+0 HETATM 12 C UNK 0 1.960 -0.844 5.259 0.00 0.00 C+0 HETATM 13 C UNK 0 2.793 0.381 5.289 0.00 0.00 C+0 HETATM 14 C UNK 0 4.252 0.087 5.015 0.00 0.00 C+0 HETATM 15 C UNK 0 4.356 -0.517 3.656 0.00 0.00 C+0 HETATM 16 O UNK 0 4.594 0.477 2.685 0.00 0.00 O+0 HETATM 17 C UNK 0 5.669 0.433 1.829 0.00 0.00 C+0 HETATM 18 O UNK 0 6.429 -0.588 1.978 0.00 0.00 O+0 HETATM 19 C UNK 0 6.022 1.418 0.794 0.00 0.00 C+0 HETATM 20 C UNK 0 6.618 2.656 1.452 0.00 0.00 C+0 HETATM 21 C UNK 0 4.830 1.784 -0.058 0.00 0.00 C+0 HETATM 22 O UNK 0 5.287 2.705 -1.037 0.00 0.00 O+0 HETATM 23 C UNK 0 3.730 2.425 0.711 0.00 0.00 C+0 HETATM 24 C UNK 0 3.889 3.761 1.037 0.00 0.00 C+0 HETATM 25 C UNK 0 2.910 4.452 1.760 0.00 0.00 C+0 HETATM 26 C UNK 0 1.771 3.790 2.151 0.00 0.00 C+0 HETATM 27 C UNK 0 1.588 2.446 1.834 0.00 0.00 C+0 HETATM 28 C UNK 0 2.580 1.795 1.118 0.00 0.00 C+0 HETATM 29 C UNK 0 0.359 1.806 2.279 0.00 0.00 C+0 HETATM 30 O UNK 0 0.163 0.596 2.009 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.625 2.561 3.025 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.485 3.854 3.351 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.535 4.574 4.121 0.00 0.00 C+0 HETATM 34 C UNK 0 0.743 4.497 2.906 0.00 0.00 C+0 HETATM 35 O UNK 0 0.884 5.709 3.205 0.00 0.00 O+0 HETATM 36 C UNK 0 3.128 -1.370 3.347 0.00 0.00 C+0 HETATM 37 C UNK 0 3.505 -2.438 2.373 0.00 0.00 C+0 HETATM 38 O UNK 0 2.574 -1.846 4.537 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.061 -0.371 7.861 0.00 0.00 C+0 HETATM 40 C UNK 0 1.125 -0.328 8.821 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.209 -0.592 8.564 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.259 -1.387 5.240 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.344 -2.847 5.765 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.524 -1.450 3.918 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.322 -0.241 3.308 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.353 -2.272 2.909 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.657 -1.620 2.661 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.497 -2.604 1.745 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.066 -1.398 1.189 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.280 -3.402 0.677 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.749 -4.631 1.429 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.260 -3.771 -0.391 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.294 -4.584 0.202 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.083 -5.936 0.082 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.285 -6.581 1.157 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.675 -6.676 -1.088 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.618 -6.279 -1.779 0.00 0.00 C+0 HETATM 58 C UNK 0 0.660 -5.952 -1.193 0.00 0.00 C+0 HETATM 59 C UNK 0 0.758 -6.061 0.291 0.00 0.00 C+0 HETATM 60 C UNK 0 1.166 -4.599 -1.611 0.00 0.00 C+0 HETATM 61 O UNK 0 0.943 -3.635 -0.625 0.00 0.00 O+0 HETATM 62 C UNK 0 0.634 -4.194 -2.965 0.00 0.00 C+0 HETATM 63 C UNK 0 1.528 -3.081 -3.518 0.00 0.00 C+0 HETATM 64 O UNK 0 2.829 -3.213 -3.040 0.00 0.00 O+0 HETATM 65 C UNK 0 0.880 -1.780 -3.075 0.00 0.00 C+0 HETATM 66 C UNK 0 1.812 -0.603 -3.239 0.00 0.00 C+0 HETATM 67 C UNK 0 0.973 0.506 -3.884 0.00 0.00 C+0 HETATM 68 C UNK 0 0.014 1.074 -2.855 0.00 0.00 C+0 HETATM 69 O UNK 0 0.209 0.439 -1.626 0.00 0.00 O+0 HETATM 70 C UNK 0 0.190 2.574 -2.734 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.942 3.252 -3.449 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.172 4.664 -2.955 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.082 5.147 -2.056 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.329 5.632 -4.101 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.503 4.890 -5.284 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.249 6.617 -4.222 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.388 7.747 -3.737 0.00 0.00 O+0 HETATM 78 C UNK 0 1.052 6.360 -4.909 0.00 0.00 C+0 HETATM 79 O UNK 0 0.852 6.790 -6.245 0.00 0.00 O+0 HETATM 80 O UNK 0 1.330 5.012 -4.992 0.00 0.00 O+0 HETATM 81 C UNK 0 2.609 4.893 -5.553 0.00 0.00 C+0 HETATM 82 C UNK 0 2.796 3.591 -6.260 0.00 0.00 C+0 HETATM 83 C UNK 0 1.641 3.341 -7.175 0.00 0.00 C+0 HETATM 84 O UNK 0 1.787 4.094 -8.323 0.00 0.00 O+0 HETATM 85 C UNK 0 1.487 1.883 -7.540 0.00 0.00 C+0 HETATM 86 C UNK 0 0.166 1.734 -8.263 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.823 2.301 -7.446 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.168 0.308 -8.593 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.774 -0.440 -7.441 0.00 0.00 C+0 HETATM 90 O UNK 0 0.167 -1.412 -7.052 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.025 -1.195 -7.830 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.133 -0.996 -6.840 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.702 -1.412 -5.452 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.878 -1.606 -4.546 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.933 -0.663 -3.522 0.00 0.00 O+0 HETATM 96 C UNK 0 -3.933 -2.978 -3.914 0.00 0.00 C+0 HETATM 97 O UNK 0 -5.315 -3.200 -3.438 0.00 0.00 O+0 HETATM 98 C UNK 0 -4.308 -2.939 -2.497 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.807 -4.159 -1.698 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.875 -5.192 -1.736 0.00 0.00 C+0 HETATM 101 C UNK 0 3.587 5.103 -4.427 0.00 0.00 C+0 HETATM 102 C UNK 0 3.294 6.412 -3.759 0.00 0.00 C+0 HETATM 103 O UNK 0 3.112 6.288 -2.385 0.00 0.00 O+0 HETATM 104 S UNK 0 4.298 7.078 -1.501 0.00 0.00 S+0 HETATM 105 O UNK 0 5.587 6.312 -1.491 0.00 0.00 O+0 HETATM 106 O UNK 0 3.811 7.127 -0.059 0.00 0.00 O+0 HETATM 107 O UNK 0 4.495 8.661 -2.007 0.00 0.00 O+0 HETATM 108 C UNK 0 2.166 7.184 -4.348 0.00 0.00 C+0 HETATM 109 O UNK 0 2.654 8.116 -5.272 0.00 0.00 O+0 HETATM 110 H UNK 0 -4.999 1.615 4.439 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.045 2.475 6.067 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.641 0.798 5.884 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.032 1.498 6.753 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.821 1.037 5.071 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.199 -0.631 7.204 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.032 -1.450 8.497 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.225 -3.034 8.966 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.138 -3.550 7.498 0.00 0.00 H+0 HETATM 119 H UNK 0 0.859 -3.130 9.045 0.00 0.00 H+0 HETATM 120 H UNK 0 1.934 -2.970 7.536 0.00 0.00 H+0 HETATM 121 H UNK 0 0.981 -4.432 7.839 0.00 0.00 H+0 HETATM 122 H UNK 0 0.179 -4.435 6.152 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.218 -0.999 5.783 0.00 0.00 H+0 HETATM 124 H UNK 0 0.974 -0.562 4.761 0.00 0.00 H+0 HETATM 125 H UNK 0 2.477 1.089 4.497 0.00 0.00 H+0 HETATM 126 H UNK 0 2.744 0.838 6.300 0.00 0.00 H+0 HETATM 127 H UNK 0 4.643 -0.591 5.798 0.00 0.00 H+0 HETATM 128 H UNK 0 4.875 1.005 5.068 0.00 0.00 H+0 HETATM 129 H UNK 0 5.200 -1.228 3.624 0.00 0.00 H+0 HETATM 130 H UNK 0 6.805 0.989 0.144 0.00 0.00 H+0 HETATM 131 H UNK 0 7.558 2.269 1.954 0.00 0.00 H+0 HETATM 132 H UNK 0 6.931 3.424 0.746 0.00 0.00 H+0 HETATM 133 H UNK 0 5.999 3.034 2.268 0.00 0.00 H+0 HETATM 134 H UNK 0 4.487 0.896 -0.609 0.00 0.00 H+0 HETATM 135 H UNK 0 5.905 2.199 -1.589 0.00 0.00 H+0 HETATM 136 H UNK 0 4.752 4.343 0.750 0.00 0.00 H+0 HETATM 137 H UNK 0 3.013 5.479 2.020 0.00 0.00 H+0 HETATM 138 H UNK 0 2.439 0.760 0.873 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.525 2.064 3.340 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.511 4.194 3.758 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.497 5.653 3.813 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.412 4.441 5.210 0.00 0.00 H+0 HETATM 143 H UNK 0 2.388 -0.701 2.879 0.00 0.00 H+0 HETATM 144 H UNK 0 3.332 -2.094 1.327 0.00 0.00 H+0 HETATM 145 H UNK 0 4.585 -2.673 2.436 0.00 0.00 H+0 HETATM 146 H UNK 0 2.913 -3.373 2.479 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.130 0.692 7.473 0.00 0.00 H+0 HETATM 148 H UNK 0 0.873 -0.854 9.769 0.00 0.00 H+0 HETATM 149 H UNK 0 1.361 0.726 9.142 0.00 0.00 H+0 HETATM 150 H UNK 0 2.045 -0.715 8.332 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.272 -1.052 5.081 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.301 -3.253 5.386 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.314 -2.808 6.873 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.467 -3.428 5.426 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.550 -1.935 4.099 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.396 -0.150 3.040 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.597 -3.218 3.507 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.813 -1.373 1.584 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.535 -2.130 3.109 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.644 -0.600 3.151 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.667 -3.255 2.064 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.085 -1.494 1.079 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.077 -2.743 0.324 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.103 -4.858 2.328 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.772 -4.469 1.865 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.788 -5.548 0.859 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.711 -2.769 -0.552 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.240 -7.581 -1.416 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.728 -6.208 -2.854 0.00 0.00 H+0 HETATM 170 H UNK 0 1.413 -6.696 -1.598 0.00 0.00 H+0 HETATM 171 H UNK 0 0.333 -5.188 0.776 0.00 0.00 H+0 HETATM 172 H UNK 0 0.386 -7.041 0.685 0.00 0.00 H+0 HETATM 173 H UNK 0 1.853 -6.062 0.541 0.00 0.00 H+0 HETATM 174 H UNK 0 2.293 -4.608 -1.737 0.00 0.00 H+0 HETATM 175 H UNK 0 1.694 -3.636 0.050 0.00 0.00 H+0 HETATM 176 H UNK 0 0.765 -5.068 -3.638 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.395 -3.836 -2.944 0.00 0.00 H+0 HETATM 178 H UNK 0 1.483 -3.090 -4.624 0.00 0.00 H+0 HETATM 179 H UNK 0 3.013 -2.598 -2.303 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.041 -1.684 -3.721 0.00 0.00 H+0 HETATM 181 H UNK 0 0.489 -1.839 -2.038 0.00 0.00 H+0 HETATM 182 H UNK 0 2.667 -0.869 -3.870 0.00 0.00 H+0 HETATM 183 H UNK 0 2.106 -0.250 -2.251 0.00 0.00 H+0 HETATM 184 H UNK 0 0.470 0.069 -4.747 0.00 0.00 H+0 HETATM 185 H UNK 0 1.683 1.299 -4.156 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.050 0.854 -3.140 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.633 0.116 -1.222 0.00 0.00 H+0 HETATM 188 H UNK 0 1.191 2.811 -3.199 0.00 0.00 H+0 HETATM 189 H UNK 0 0.214 2.800 -1.653 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.840 2.610 -3.313 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.717 3.237 -4.537 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.108 4.615 -2.327 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.299 4.859 -1.006 0.00 0.00 H+0 HETATM 194 H UNK 0 0.113 6.217 -2.061 0.00 0.00 H+0 HETATM 195 H UNK 0 0.855 4.616 -2.320 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.316 6.153 -3.960 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.019 5.309 -6.041 0.00 0.00 H+0 HETATM 198 H UNK 0 0.485 7.697 -6.259 0.00 0.00 H+0 HETATM 199 H UNK 0 2.803 5.717 -6.289 0.00 0.00 H+0 HETATM 200 H UNK 0 2.979 2.765 -5.544 0.00 0.00 H+0 HETATM 201 H UNK 0 3.732 3.666 -6.873 0.00 0.00 H+0 HETATM 202 H UNK 0 0.718 3.682 -6.670 0.00 0.00 H+0 HETATM 203 H UNK 0 2.585 4.682 -8.266 0.00 0.00 H+0 HETATM 204 H UNK 0 1.565 1.236 -6.650 0.00 0.00 H+0 HETATM 205 H UNK 0 2.313 1.579 -8.232 0.00 0.00 H+0 HETATM 206 H UNK 0 0.232 2.295 -9.210 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.135 3.161 -7.794 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.904 0.327 -9.421 0.00 0.00 H+0 HETATM 209 H UNK 0 0.744 -0.191 -8.998 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.977 0.284 -6.643 0.00 0.00 H+0 HETATM 211 H UNK 0 1.069 -1.226 -7.412 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.352 -0.796 -8.815 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.848 -2.292 -7.936 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.993 -1.613 -7.169 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.462 0.062 -6.893 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.005 -2.250 -5.490 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.119 -0.533 -5.049 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.793 -1.478 -5.161 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.748 -0.102 -3.560 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.494 -3.846 -4.419 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.280 -1.953 -2.004 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.968 -4.547 -2.352 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.597 -6.196 -1.402 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.784 -4.884 -1.170 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.283 -5.305 -2.796 0.00 0.00 H+0 HETATM 226 H UNK 0 3.443 4.277 -3.675 0.00 0.00 H+0 HETATM 227 H UNK 0 4.602 5.016 -4.822 0.00 0.00 H+0 HETATM 228 H UNK 0 4.228 7.036 -3.881 0.00 0.00 H+0 HETATM 229 H UNK 0 4.745 9.203 -1.217 0.00 0.00 H+0 HETATM 230 H UNK 0 1.716 7.811 -3.522 0.00 0.00 H+0 HETATM 231 H UNK 0 3.453 8.530 -4.865 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 114 CONECT 3 2 4 42 115 CONECT 4 3 5 CONECT 5 4 6 41 116 CONECT 6 5 7 117 118 CONECT 7 6 8 9 10 CONECT 8 7 119 120 121 CONECT 9 7 122 CONECT 10 7 11 39 123 CONECT 11 10 12 CONECT 12 11 13 38 124 CONECT 13 12 14 125 126 CONECT 14 13 15 127 128 CONECT 15 14 16 36 129 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 130 CONECT 20 19 131 132 133 CONECT 21 19 22 23 134 CONECT 22 21 135 CONECT 23 21 24 28 CONECT 24 23 25 136 CONECT 25 24 26 137 CONECT 26 25 27 34 CONECT 27 26 28 29 CONECT 28 27 23 138 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 139 CONECT 32 31 33 34 CONECT 33 32 140 141 142 CONECT 34 32 35 26 CONECT 35 34 CONECT 36 15 37 38 143 CONECT 37 36 144 145 146 CONECT 38 36 12 CONECT 39 10 40 41 147 CONECT 40 39 148 149 150 CONECT 41 39 5 CONECT 42 3 43 44 151 CONECT 43 42 152 153 154 CONECT 44 42 45 46 155 CONECT 45 44 156 CONECT 46 44 47 48 157 CONECT 47 46 158 159 160 CONECT 48 46 49 50 161 CONECT 49 48 162 CONECT 50 48 51 52 163 CONECT 51 50 164 165 166 CONECT 52 50 53 99 167 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 168 CONECT 57 56 58 169 CONECT 58 57 59 60 170 CONECT 59 58 171 172 173 CONECT 60 58 61 62 174 CONECT 61 60 175 CONECT 62 60 63 176 177 CONECT 63 62 64 65 178 CONECT 64 63 179 CONECT 65 63 66 180 181 CONECT 66 65 67 182 183 CONECT 67 66 68 184 185 CONECT 68 67 69 70 186 CONECT 69 68 187 CONECT 70 68 71 188 189 CONECT 71 70 72 190 191 CONECT 72 71 73 74 192 CONECT 73 72 193 194 195 CONECT 74 72 75 76 196 CONECT 75 74 197 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 80 108 CONECT 79 78 198 CONECT 80 78 81 CONECT 81 80 82 101 199 CONECT 82 81 83 200 201 CONECT 83 82 84 85 202 CONECT 84 83 203 CONECT 85 83 86 204 205 CONECT 86 85 87 88 206 CONECT 87 86 207 CONECT 88 86 89 208 209 CONECT 89 88 90 91 210 CONECT 90 89 211 CONECT 91 89 92 212 213 CONECT 92 91 93 214 215 CONECT 93 92 94 216 217 CONECT 94 93 95 96 218 CONECT 95 94 219 CONECT 96 94 97 98 220 CONECT 97 96 98 CONECT 98 97 99 96 221 CONECT 99 98 100 52 222 CONECT 100 99 223 224 225 CONECT 101 81 102 226 227 CONECT 102 101 103 108 228 CONECT 103 102 104 CONECT 104 103 105 106 107 CONECT 105 104 CONECT 106 104 CONECT 107 104 229 CONECT 108 102 109 78 230 CONECT 109 108 231 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 2 CONECT 115 3 CONECT 116 5 CONECT 117 6 CONECT 118 6 CONECT 119 8 CONECT 120 8 CONECT 121 8 CONECT 122 9 CONECT 123 10 CONECT 124 12 CONECT 125 13 CONECT 126 13 CONECT 127 14 CONECT 128 14 CONECT 129 15 CONECT 130 19 CONECT 131 20 CONECT 132 20 CONECT 133 20 CONECT 134 21 CONECT 135 22 CONECT 136 24 CONECT 137 25 CONECT 138 28 CONECT 139 31 CONECT 140 33 CONECT 141 33 CONECT 142 33 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 37 CONECT 147 39 CONECT 148 40 CONECT 149 40 CONECT 150 40 CONECT 151 42 CONECT 152 43 CONECT 153 43 CONECT 154 43 CONECT 155 44 CONECT 156 45 CONECT 157 46 CONECT 158 47 CONECT 159 47 CONECT 160 47 CONECT 161 48 CONECT 162 49 CONECT 163 50 CONECT 164 51 CONECT 165 51 CONECT 166 51 CONECT 167 52 CONECT 168 56 CONECT 169 57 CONECT 170 58 CONECT 171 59 CONECT 172 59 CONECT 173 59 CONECT 174 60 CONECT 175 61 CONECT 176 62 CONECT 177 62 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 65 CONECT 182 66 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 68 CONECT 187 69 CONECT 188 70 CONECT 189 70 CONECT 190 71 CONECT 191 71 CONECT 192 72 CONECT 193 73 CONECT 194 73 CONECT 195 73 CONECT 196 74 CONECT 197 75 CONECT 198 79 CONECT 199 81 CONECT 200 82 CONECT 201 82 CONECT 202 83 CONECT 203 84 CONECT 204 85 CONECT 205 85 CONECT 206 86 CONECT 207 87 CONECT 208 88 CONECT 209 88 CONECT 210 89 CONECT 211 90 CONECT 212 91 CONECT 213 91 CONECT 214 92 CONECT 215 92 CONECT 216 93 CONECT 217 93 CONECT 218 94 CONECT 219 95 CONECT 220 96 CONECT 221 98 CONECT 222 99 CONECT 223 100 CONECT 224 100 CONECT 225 100 CONECT 226 101 CONECT 227 101 CONECT 228 102 CONECT 229 107 CONECT 230 108 CONECT 231 109 MASTER 0 0 0 0 0 0 0 0 231 0 474 0 END SMILES for NP0019299 (Caniferolide A)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019299 (Caniferolide A)InChI=1S/C77H122O31S/c1-13-58(102-63-35-76(12,95)74(45(11)101-63)105-62-27-25-59(44(10)100-62)103-75(94)42(8)68(91)46-22-24-53-54(29-46)57(85)28-38(4)64(53)87)39(5)66(89)40(6)67(90)41(7)69-43(9)70-71(106-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-60(108-109(97,98)99)72(92)77(96,107-52)73(93)65(88)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(86)104-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,88-92,95-96H,13-20,23,25,27,30-35H2,1-12H3,(H,97,98,99)/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1 3D Structure for NP0019299 (Caniferolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H122O31S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1575.8500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1574.76908 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](OS(O)(=O)=O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H122O31S/c1-13-58(102-63-35-76(12,95)74(45(11)101-63)105-62-27-25-59(44(10)100-62)103-75(94)42(8)68(91)46-22-24-53-54(29-46)57(85)28-38(4)64(53)87)39(5)66(89)40(6)67(90)41(7)69-43(9)70-71(106-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-60(108-109(97,98)99)72(92)77(96,107-52)73(93)65(88)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(86)104-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,88-92,95-96H,13-20,23,25,27,30-35H2,1-12H3,(H,97,98,99)/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQBMSTOLJOERHG-ZFLOMTAISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
