Showing NP-Card for Cycloviracin B2 (NP0004861)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:16:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004861 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cycloviracin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cycloviracin B2 is found in Allokutzneria albata and Kibdelosporangium. Based on a literature review very few articles have been published on 3-[16,22-bis({[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy})tricosyl]-14-(14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl)-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004861 (Cycloviracin B2)
Mrv1652307012117593D
266271 0 0 0 0 999 V2000
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114264 1 0 0 0 0
115265 1 1 0 0 0
116266 1 0 0 0 0
M END
3D MOL for NP0004861 (Cycloviracin B2)
RDKit 3D
266271 0 0 0 0 0 0 0 0999 V2000
3.8037 -5.1427 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -3.7641 6.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4764 -1.7483 3.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1208 -2.1145 2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -1.2380 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -2.1935 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6596 -6.1142 -3.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2855 2.6632 5.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 2.8769 3.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 2.0681 2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 2.4937 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3697 6.5251 -1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2783 2.3055 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1156 0.9853 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 2.1513 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 3.5727 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 1.8139 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 0.6412 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 1.4468 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 2.3791 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 0.6910 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 1.5694 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.2076 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 0.6127 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 2.2426 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 1.5659 -5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 3.1708 -4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 2.1908 -4.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 0.5778 -5.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 2.4181 -8.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 2.0314 -6.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 0.7043 -7.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 2.7810 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 5.1613 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 6.4533 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 7.0162 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 5.3748 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 7.3068 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 7.8156 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 5.8721 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 7.3086 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 4.7777 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 4.7619 -5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 3.0981 -4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 3.2374 -5.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 2.4973 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 4.0072 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 6.4359 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1735 5.7691 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 4.4590 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 5.4061 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4131 5.1528 -4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 3.9492 -5.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 6.6518 -4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 5.9506 -5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 6.9441 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 7.2771 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5274 4.9948 6.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 5.9254 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 7.0283 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 7.2823 6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9026 5.5287 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5314 6.9214 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.1304 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0565 -9.9648 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 -11.8032 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -10.6647 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7555 -10.2966 -4.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 -10.1699 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 -11.3242 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -8.1519 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -8.4297 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 -8.5968 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6717 -6.0497 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8756 -6.8380 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 -7.8279 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6780 -2.1902 6.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1590 -0.0799 7.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3936 0.1044 5.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0767 0.3635 7.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9339 -1.4895 8.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -2.8738 8.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -2.0481 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2284 -4.4660 8.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
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17 18 1 0
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21 22 1 0
22 23 1 0
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25 26 1 0
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27 28 1 0
28 29 1 0
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30 31 1 0
31 32 2 0
31 33 1 0
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34 35 1 0
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39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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46 47 1 0
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49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
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59 60 1 0
59 61 2 0
53 62 1 0
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63 64 1 0
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65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
39 75 1 0
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86 88 1 0
88 89 1 0
37 90 1 0
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92 93 1 0
92 94 1 0
94 95 1 0
13 96 1 0
96 97 1 0
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99100 1 0
100101 1 0
99102 1 0
102103 1 0
102104 1 0
104105 1 0
104106 1 0
106107 1 0
107108 1 0
4109 1 0
109110 1 0
110111 1 0
111112 1 0
110113 1 0
113114 1 0
113115 1 0
115116 1 0
115 3 1 0
83 29 1 0
106 97 1 0
94 35 1 0
72 63 1 0
88 80 1 0
1117 1 0
1118 1 0
1119 1 0
3120 1 6
4121 1 1
6122 1 1
7123 1 0
7124 1 0
7125 1 0
8126 1 0
8127 1 0
9128 1 0
9129 1 0
10130 1 0
10131 1 0
11132 1 0
11133 1 0
12134 1 0
12135 1 0
13136 1 6
14137 1 0
14138 1 0
15139 1 0
15140 1 0
16141 1 0
16142 1 0
17143 1 0
17144 1 0
18145 1 0
18146 1 0
19147 1 0
19148 1 0
20149 1 0
20150 1 0
21151 1 0
21152 1 0
22153 1 0
22154 1 0
23155 1 0
23156 1 0
24157 1 0
24158 1 0
25159 1 0
25160 1 0
26161 1 0
26162 1 0
27163 1 0
27164 1 0
28165 1 0
28166 1 0
29167 1 1
30168 1 0
30169 1 0
34170 1 0
34171 1 0
35172 1 1
37173 1 1
39174 1 6
40175 1 0
40176 1 0
41177 1 0
41178 1 0
42179 1 0
42180 1 0
43181 1 0
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44183 1 0
44184 1 0
45185 1 0
45186 1 0
46187 1 0
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47190 1 0
48191 1 0
48192 1 0
49193 1 0
49194 1 0
50195 1 0
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51197 1 0
51198 1 0
52199 1 0
52200 1 0
53201 1 6
54202 1 0
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58210 1 0
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60212 1 0
60213 1 0
60214 1 0
63215 1 6
65216 1 1
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70222 1 1
71223 1 0
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74225 1 0
74226 1 0
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82233 1 1
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90240 1 1
91241 1 0
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100249 1 0
101250 1 0
102251 1 6
103252 1 0
104253 1 6
105254 1 0
106255 1 1
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108258 1 0
110259 1 6
111260 1 0
111261 1 0
112262 1 0
113263 1 1
114264 1 0
115265 1 1
116266 1 0
M END
3D SDF for NP0004861 (Cycloviracin B2)
Mrv1652307012117593D
266271 0 0 0 0 999 V2000
3.8037 -5.1427 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -3.7641 6.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -3.4059 6.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6728 -2.3729 5.2158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2317 -2.7310 3.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.7483 3.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1208 -2.1145 2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -1.2380 2.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7690 -2.1935 1.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7385 -2.8155 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4463 -3.7833 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4609 -4.3081 -1.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0329 -5.3715 -2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9424 -5.6695 -3.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6596 -6.1142 -3.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6332 -6.3883 -4.1546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5104 -5.1431 -5.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0588 -3.9279 -4.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3695 -3.9885 -3.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5842 -2.6689 -3.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9821 -2.4596 -2.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8871 -2.4198 -3.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3305 -2.1613 -3.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5078 -0.8370 -2.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9767 -0.6353 -2.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3197 0.6351 -1.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7876 0.8267 -1.6512 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3179 1.9618 -0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8028 3.2821 -1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3507 4.4577 -0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5322 4.1660 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5741 3.8135 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4312 4.2914 1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9442 3.4635 2.6949 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1888 4.1537 3.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2079 3.2847 4.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 3.8578 4.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0297 3.9239 3.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 2.8504 2.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0832 1.7638 3.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1581 0.6255 2.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2681 -0.5269 2.5971 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3375 -1.3370 3.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1248 -0.9789 5.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8136 -0.4482 5.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4377 0.8803 5.0780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0565 1.2785 5.6226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2855 2.6632 5.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2872 2.8769 3.6958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2348 2.0681 2.8831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0572 2.4937 1.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0234 1.7220 0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9829 2.0847 -0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6279 1.7769 -1.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4486 2.1049 -2.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9607 1.7085 -3.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1014 2.0635 -4.8011 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4808 1.6842 -5.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6408 2.0211 -6.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 1.7828 -7.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 2.5320 -7.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 3.4458 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 3.7069 -1.5328 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1907 4.3622 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 5.5148 -0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9994 6.1285 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9024 5.2497 2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 6.5251 -1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5836 7.1792 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 5.9176 -2.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3204 6.7740 -3.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 4.5751 -2.7477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9620 3.9769 -3.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 3.7943 -4.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 3.3566 1.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6957 4.1136 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 4.2920 2.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 4.5704 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 5.4857 -0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5600 5.0013 -2.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5678 4.0760 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7353 4.4645 -2.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7290 3.5043 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4801 4.7519 -4.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1451 3.6161 -5.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 5.7386 -4.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3485 5.2403 -5.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7450 6.1558 -3.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5264 6.7981 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1983 5.1730 5.3894 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9115 5.7199 5.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 6.1504 4.7016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0809 6.6655 5.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6961 5.5210 3.4549 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8206 6.2628 3.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -6.4855 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 -7.3851 -1.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1374 -8.5297 -2.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 -9.7231 -1.9044 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9691 -10.7916 -3.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0324 -10.7664 -3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -9.9666 -1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2011 -11.0987 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6456 -8.7549 -0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4553 -9.1884 1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 -7.9228 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8590 -6.9126 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -6.9466 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 -2.0586 5.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 -1.8333 6.4247 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7660 -0.3027 6.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4958 0.2593 6.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9436 -2.3002 7.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7324 -3.3100 8.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 -2.8011 7.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3993 -3.9038 8.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 -5.2904 6.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -5.5467 5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 -5.6923 6.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 -4.3168 6.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -1.4126 5.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -0.8930 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -1.6266 3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -3.2241 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -1.7826 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.7138 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 -0.3852 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4839 -2.9568 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 -1.6075 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -2.0426 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -3.4645 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -4.5101 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -3.1706 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -4.7521 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -3.4622 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 -4.8356 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -4.7396 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3887 -6.4602 -4.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 -7.0812 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -5.3281 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 -6.5598 -3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -7.2301 -4.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -4.9389 -5.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -5.4021 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -3.5632 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 -3.0915 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -4.1816 -4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 -4.8216 -3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -2.5859 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -1.8554 -3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -3.2553 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 -1.4667 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -3.4353 -4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -1.6990 -4.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -3.0120 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -2.1484 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -0.9625 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 -0.0527 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3815 -1.5278 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 -0.5299 -3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8208 1.4587 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 0.5814 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1405 0.8877 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2246 -0.1621 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4408 1.9115 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9424 1.7736 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6727 3.2322 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7071 5.1772 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5614 5.0030 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3774 2.5737 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8506 2.9944 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8693 4.3145 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 3.1455 5.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 2.3842 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 1.4923 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 2.2847 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2382 0.2415 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 0.9582 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -0.2519 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.2583 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.2271 3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 -1.9679 3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -0.3356 5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -1.9623 5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 -0.3559 6.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.1911 5.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 0.9609 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 1.6166 5.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 0.5100 5.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 1.2948 6.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 3.3479 5.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 2.8747 5.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 3.9601 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 2.8219 3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 2.3055 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1156 0.9853 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 2.1513 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 3.5727 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 1.8139 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 0.6412 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 1.4468 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 2.3791 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 0.6910 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 1.5694 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.2076 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 0.6127 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 2.2426 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 1.5659 -5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 3.1708 -4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 2.1908 -4.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 0.5778 -5.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 2.4181 -8.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 2.0314 -6.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 0.7043 -7.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 2.7810 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 5.1613 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 6.4533 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 7.0162 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 5.3748 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 7.3068 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 7.8156 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 5.8721 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 7.3086 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 4.7777 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 4.7619 -5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 3.0981 -4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 3.2374 -5.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 2.4973 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 4.0072 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 6.4359 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1735 5.7691 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 4.4590 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 5.4061 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4131 5.1528 -4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 3.9492 -5.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 6.6518 -4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 5.9506 -5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 6.9441 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 7.2771 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5274 4.9948 6.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 5.9254 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 7.0283 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 7.2823 6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9026 5.5287 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5314 6.9214 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.1304 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0565 -9.9648 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 -11.8032 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -10.6647 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7555 -10.2966 -4.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 -10.1699 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 -11.3242 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -8.1519 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -8.4297 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 -8.5968 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6717 -6.0497 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8756 -6.8380 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 -7.8279 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6780 -2.1902 6.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1590 -0.0799 7.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3936 0.1044 5.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0767 0.3635 7.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9339 -1.4895 8.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -2.8738 8.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -2.0481 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2284 -4.4660 8.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
53 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
39 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 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
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 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
37 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
13 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
100101 1 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
4109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
110113 1 0 0 0 0
113114 1 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
115 3 1 0 0 0 0
83 29 1 0 0 0 0
106 97 1 0 0 0 0
94 35 1 0 0 0 0
72 63 1 0 0 0 0
88 80 1 0 0 0 0
1117 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
3120 1 6 0 0 0
4121 1 1 0 0 0
6122 1 1 0 0 0
7123 1 0 0 0 0
7124 1 0 0 0 0
7125 1 0 0 0 0
8126 1 0 0 0 0
8127 1 0 0 0 0
9128 1 0 0 0 0
9129 1 0 0 0 0
10130 1 0 0 0 0
10131 1 0 0 0 0
11132 1 0 0 0 0
11133 1 0 0 0 0
12134 1 0 0 0 0
12135 1 0 0 0 0
13136 1 6 0 0 0
14137 1 0 0 0 0
14138 1 0 0 0 0
15139 1 0 0 0 0
15140 1 0 0 0 0
16141 1 0 0 0 0
16142 1 0 0 0 0
17143 1 0 0 0 0
17144 1 0 0 0 0
18145 1 0 0 0 0
18146 1 0 0 0 0
19147 1 0 0 0 0
19148 1 0 0 0 0
20149 1 0 0 0 0
20150 1 0 0 0 0
21151 1 0 0 0 0
21152 1 0 0 0 0
22153 1 0 0 0 0
22154 1 0 0 0 0
23155 1 0 0 0 0
23156 1 0 0 0 0
24157 1 0 0 0 0
24158 1 0 0 0 0
25159 1 0 0 0 0
25160 1 0 0 0 0
26161 1 0 0 0 0
26162 1 0 0 0 0
27163 1 0 0 0 0
27164 1 0 0 0 0
28165 1 0 0 0 0
28166 1 0 0 0 0
29167 1 1 0 0 0
30168 1 0 0 0 0
30169 1 0 0 0 0
34170 1 0 0 0 0
34171 1 0 0 0 0
35172 1 1 0 0 0
37173 1 1 0 0 0
39174 1 6 0 0 0
40175 1 0 0 0 0
40176 1 0 0 0 0
41177 1 0 0 0 0
41178 1 0 0 0 0
42179 1 0 0 0 0
42180 1 0 0 0 0
43181 1 0 0 0 0
43182 1 0 0 0 0
44183 1 0 0 0 0
44184 1 0 0 0 0
45185 1 0 0 0 0
45186 1 0 0 0 0
46187 1 0 0 0 0
46188 1 0 0 0 0
47189 1 0 0 0 0
47190 1 0 0 0 0
48191 1 0 0 0 0
48192 1 0 0 0 0
49193 1 0 0 0 0
49194 1 0 0 0 0
50195 1 0 0 0 0
50196 1 0 0 0 0
51197 1 0 0 0 0
51198 1 0 0 0 0
52199 1 0 0 0 0
52200 1 0 0 0 0
53201 1 6 0 0 0
54202 1 0 0 0 0
54203 1 0 0 0 0
55204 1 0 0 0 0
55205 1 0 0 0 0
56206 1 0 0 0 0
56207 1 0 0 0 0
57208 1 0 0 0 0
57209 1 0 0 0 0
58210 1 0 0 0 0
58211 1 0 0 0 0
60212 1 0 0 0 0
60213 1 0 0 0 0
60214 1 0 0 0 0
63215 1 6 0 0 0
65216 1 1 0 0 0
66217 1 0 0 0 0
66218 1 0 0 0 0
67219 1 0 0 0 0
68220 1 1 0 0 0
69221 1 0 0 0 0
70222 1 1 0 0 0
71223 1 0 0 0 0
72224 1 6 0 0 0
74225 1 0 0 0 0
74226 1 0 0 0 0
74227 1 0 0 0 0
75228 1 0 0 0 0
75229 1 0 0 0 0
79230 1 0 0 0 0
79231 1 0 0 0 0
80232 1 6 0 0 0
82233 1 1 0 0 0
84234 1 6 0 0 0
85235 1 0 0 0 0
86236 1 6 0 0 0
87237 1 0 0 0 0
88238 1 1 0 0 0
89239 1 0 0 0 0
90240 1 1 0 0 0
91241 1 0 0 0 0
92242 1 6 0 0 0
93243 1 0 0 0 0
94244 1 6 0 0 0
95245 1 0 0 0 0
97246 1 1 0 0 0
99247 1 1 0 0 0
100248 1 0 0 0 0
100249 1 0 0 0 0
101250 1 0 0 0 0
102251 1 6 0 0 0
103252 1 0 0 0 0
104253 1 6 0 0 0
105254 1 0 0 0 0
106255 1 1 0 0 0
108256 1 0 0 0 0
108257 1 0 0 0 0
108258 1 0 0 0 0
110259 1 6 0 0 0
111260 1 0 0 0 0
111261 1 0 0 0 0
112262 1 0 0 0 0
113263 1 1 0 0 0
114264 1 0 0 0 0
115265 1 1 0 0 0
116266 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004861
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C2([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H150O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h52-61,64-86,90-101H,6-50H2,1-5H3/t52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,64+,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,75+,76-,77+,78+,79+,80-,81-,82-,83-/m1/s1
> <INCHI_KEY>
XRRQVPARIZEWDY-UHFFFAOYSA-N
> <FORMULA>
C83H150O33
> <MOLECULAR_WEIGHT>
1676.08
> <EXACT_MASS>
1675.00593729
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
266
> <JCHEM_AVERAGE_POLARIZABILITY>
181.39492778545383
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,8R,9S,10R,11S,12R,14R,19R,20S,21R,22R)-3-[(16S,22R)-22-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-16-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-14-[(14S)-14-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_LOGP>
6.784628705000001
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.283008623833746
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.837547264908503
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490851045321726
> <JCHEM_POLAR_SURFACE_AREA>
493.1100000000002
> <JCHEM_REFRACTIVITY>
415.0528999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,9S,10R,11S,12R,14R,19R,20S,21R,22R)-3-[(16S,22R)-22-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-16-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-14-[(14S)-14-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004861 (Cycloviracin B2)
RDKit 3D
266271 0 0 0 0 0 0 0 0999 V2000
3.8037 -5.1427 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -3.7641 6.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -3.4059 6.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6728 -2.3729 5.2158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2317 -2.7310 3.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.7483 3.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1208 -2.1145 2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -1.2380 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -2.1935 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7385 -2.8155 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -3.7833 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
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39174 1 6
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112262 1 0
113263 1 1
114264 1 0
115265 1 1
116266 1 0
M END
PDB for NP0004861 (Cycloviracin B2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.804 -5.143 6.072 0.00 0.00 C+0 HETATM 2 O UNK 0 3.990 -3.764 6.158 0.00 0.00 O+0 HETATM 3 C UNK 0 5.325 -3.406 6.214 0.00 0.00 C+0 HETATM 4 C UNK 0 5.673 -2.373 5.216 0.00 0.00 C+0 HETATM 5 O UNK 0 5.232 -2.731 3.957 0.00 0.00 O+0 HETATM 6 C UNK 0 4.476 -1.748 3.320 0.00 0.00 C+0 HETATM 7 C UNK 0 3.121 -2.115 2.891 0.00 0.00 C+0 HETATM 8 C UNK 0 5.326 -1.238 2.197 0.00 0.00 C+0 HETATM 9 C UNK 0 5.769 -2.193 1.170 0.00 0.00 C+0 HETATM 10 C UNK 0 4.739 -2.816 0.298 0.00 0.00 C+0 HETATM 11 C UNK 0 5.446 -3.783 -0.657 0.00 0.00 C+0 HETATM 12 C UNK 0 4.461 -4.308 -1.629 0.00 0.00 C+0 HETATM 13 C UNK 0 5.033 -5.372 -2.574 0.00 0.00 C+0 HETATM 14 C UNK 0 3.942 -5.670 -3.639 0.00 0.00 C+0 HETATM 15 C UNK 0 2.660 -6.114 -3.034 0.00 0.00 C+0 HETATM 16 C UNK 0 1.633 -6.388 -4.155 0.00 0.00 C+0 HETATM 17 C UNK 0 1.510 -5.143 -5.002 0.00 0.00 C+0 HETATM 18 C UNK 0 1.059 -3.928 -4.306 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.370 -3.989 -3.776 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.584 -2.669 -3.076 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.982 -2.460 -2.573 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.887 -2.420 -3.759 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.330 -2.161 -3.430 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.508 -0.837 -2.676 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.977 -0.635 -2.494 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.320 0.635 -1.705 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.788 0.827 -1.651 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.318 1.962 -0.845 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.803 3.282 -1.259 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.351 4.458 -0.496 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.532 4.166 0.356 0.00 0.00 C+0 HETATM 32 O UNK 0 -10.574 3.813 -0.277 0.00 0.00 O+0 HETATM 33 O UNK 0 -9.431 4.291 1.710 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.944 3.463 2.695 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.189 4.154 3.817 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.208 3.285 4.250 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.049 3.858 4.700 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.030 3.924 3.749 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.099 2.850 2.856 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.083 1.764 3.252 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.158 0.626 2.328 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.268 -0.527 2.597 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.337 -1.337 3.786 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.125 -0.979 5.176 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.814 -0.448 5.623 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.438 0.880 5.078 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.057 1.278 5.623 0.00 0.00 C+0 HETATM 48 C UNK 0 0.286 2.663 5.156 0.00 0.00 C+0 HETATM 49 C UNK 0 0.287 2.877 3.696 0.00 0.00 C+0 HETATM 50 C UNK 0 1.235 2.068 2.883 0.00 0.00 C+0 HETATM 51 C UNK 0 1.057 2.494 1.418 0.00 0.00 C+0 HETATM 52 C UNK 0 2.023 1.722 0.593 0.00 0.00 C+0 HETATM 53 C UNK 0 1.983 2.085 -0.903 0.00 0.00 C+0 HETATM 54 C UNK 0 0.628 1.777 -1.422 0.00 0.00 C+0 HETATM 55 C UNK 0 0.449 2.105 -2.876 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.961 1.708 -3.337 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.101 2.063 -4.801 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.481 1.684 -5.272 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.641 2.021 -6.710 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.877 1.783 -7.484 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.681 2.532 -7.301 0.00 0.00 O+0 HETATM 62 O UNK 0 2.264 3.446 -1.043 0.00 0.00 O+0 HETATM 63 C UNK 0 3.527 3.707 -1.533 0.00 0.00 C+0 HETATM 64 O UNK 0 4.191 4.362 -0.463 0.00 0.00 O+0 HETATM 65 C UNK 0 3.486 5.515 -0.112 0.00 0.00 C+0 HETATM 66 C UNK 0 3.999 6.128 1.154 0.00 0.00 C+0 HETATM 67 O UNK 0 3.902 5.250 2.238 0.00 0.00 O+0 HETATM 68 C UNK 0 3.370 6.525 -1.201 0.00 0.00 C+0 HETATM 69 O UNK 0 4.584 7.179 -1.349 0.00 0.00 O+0 HETATM 70 C UNK 0 2.895 5.918 -2.507 0.00 0.00 C+0 HETATM 71 O UNK 0 3.320 6.774 -3.538 0.00 0.00 O+0 HETATM 72 C UNK 0 3.543 4.575 -2.748 0.00 0.00 C+0 HETATM 73 O UNK 0 2.962 3.977 -3.837 0.00 0.00 O+0 HETATM 74 C UNK 0 3.797 3.794 -4.917 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.945 3.357 1.471 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.696 4.114 1.202 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.903 4.292 2.158 0.00 0.00 O+0 HETATM 78 O UNK 0 -3.488 4.570 -0.087 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.264 5.486 -0.801 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.560 5.001 -2.214 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.568 4.076 -2.248 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.735 4.465 -2.854 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.729 3.504 -2.632 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.480 4.752 -4.315 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.145 3.616 -5.040 0.00 0.00 O+0 HETATM 86 C UNK 0 -5.336 5.739 -4.472 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.348 5.240 -5.320 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.745 6.156 -3.142 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.526 6.798 -3.446 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.198 5.173 5.389 0.00 0.00 C+0 HETATM 91 O UNK 0 -4.912 5.720 5.521 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.095 6.150 4.702 0.00 0.00 C+0 HETATM 93 O UNK 0 -8.081 6.665 5.544 0.00 0.00 O+0 HETATM 94 C UNK 0 -7.696 5.521 3.455 0.00 0.00 C+0 HETATM 95 O UNK 0 -8.821 6.263 3.051 0.00 0.00 O+0 HETATM 96 O UNK 0 5.365 -6.486 -2.029 0.00 0.00 O+0 HETATM 97 C UNK 0 6.114 -7.385 -1.619 0.00 0.00 C+0 HETATM 98 O UNK 0 6.137 -8.530 -2.536 0.00 0.00 O+0 HETATM 99 C UNK 0 6.095 -9.723 -1.904 0.00 0.00 C+0 HETATM 100 C UNK 0 5.969 -10.792 -3.013 0.00 0.00 C+0 HETATM 101 O UNK 0 7.032 -10.766 -3.883 0.00 0.00 O+0 HETATM 102 C UNK 0 4.903 -9.967 -1.007 0.00 0.00 C+0 HETATM 103 O UNK 0 5.201 -11.099 -0.258 0.00 0.00 O+0 HETATM 104 C UNK 0 4.646 -8.755 -0.127 0.00 0.00 C+0 HETATM 105 O UNK 0 4.455 -9.188 1.172 0.00 0.00 O+0 HETATM 106 C UNK 0 5.912 -7.923 -0.232 0.00 0.00 C+0 HETATM 107 O UNK 0 5.859 -6.913 0.688 0.00 0.00 O+0 HETATM 108 C UNK 0 6.849 -6.947 1.636 0.00 0.00 C+0 HETATM 109 O UNK 0 7.036 -2.059 5.224 0.00 0.00 O+0 HETATM 110 C UNK 0 7.589 -1.833 6.425 0.00 0.00 C+0 HETATM 111 C UNK 0 7.766 -0.303 6.565 0.00 0.00 C+0 HETATM 112 O UNK 0 6.496 0.259 6.482 0.00 0.00 O+0 HETATM 113 C UNK 0 6.944 -2.300 7.666 0.00 0.00 C+0 HETATM 114 O UNK 0 7.732 -3.310 8.293 0.00 0.00 O+0 HETATM 115 C UNK 0 5.551 -2.801 7.609 0.00 0.00 C+0 HETATM 116 O UNK 0 5.399 -3.904 8.490 0.00 0.00 O+0 HETATM 117 H UNK 0 2.682 -5.290 6.055 0.00 0.00 H+0 HETATM 118 H UNK 0 4.161 -5.547 5.093 0.00 0.00 H+0 HETATM 119 H UNK 0 4.181 -5.692 6.948 0.00 0.00 H+0 HETATM 120 H UNK 0 5.980 -4.317 6.158 0.00 0.00 H+0 HETATM 121 H UNK 0 5.190 -1.413 5.471 0.00 0.00 H+0 HETATM 122 H UNK 0 4.468 -0.893 4.072 0.00 0.00 H+0 HETATM 123 H UNK 0 2.312 -1.627 3.534 0.00 0.00 H+0 HETATM 124 H UNK 0 2.925 -3.224 2.918 0.00 0.00 H+0 HETATM 125 H UNK 0 2.831 -1.783 1.863 0.00 0.00 H+0 HETATM 126 H UNK 0 6.253 -0.714 2.589 0.00 0.00 H+0 HETATM 127 H UNK 0 4.791 -0.385 1.666 0.00 0.00 H+0 HETATM 128 H UNK 0 6.484 -2.957 1.591 0.00 0.00 H+0 HETATM 129 H UNK 0 6.449 -1.607 0.469 0.00 0.00 H+0 HETATM 130 H UNK 0 4.221 -2.043 -0.284 0.00 0.00 H+0 HETATM 131 H UNK 0 4.064 -3.465 0.902 0.00 0.00 H+0 HETATM 132 H UNK 0 6.002 -4.510 -0.099 0.00 0.00 H+0 HETATM 133 H UNK 0 6.227 -3.171 -1.220 0.00 0.00 H+0 HETATM 134 H UNK 0 3.602 -4.752 -1.042 0.00 0.00 H+0 HETATM 135 H UNK 0 4.020 -3.462 -2.191 0.00 0.00 H+0 HETATM 136 H UNK 0 5.906 -4.836 -3.045 0.00 0.00 H+0 HETATM 137 H UNK 0 3.883 -4.740 -4.222 0.00 0.00 H+0 HETATM 138 H UNK 0 4.389 -6.460 -4.293 0.00 0.00 H+0 HETATM 139 H UNK 0 2.811 -7.081 -2.525 0.00 0.00 H+0 HETATM 140 H UNK 0 2.221 -5.328 -2.408 0.00 0.00 H+0 HETATM 141 H UNK 0 0.665 -6.560 -3.662 0.00 0.00 H+0 HETATM 142 H UNK 0 1.908 -7.230 -4.781 0.00 0.00 H+0 HETATM 143 H UNK 0 2.420 -4.939 -5.602 0.00 0.00 H+0 HETATM 144 H UNK 0 0.716 -5.402 -5.770 0.00 0.00 H+0 HETATM 145 H UNK 0 1.744 -3.563 -3.513 0.00 0.00 H+0 HETATM 146 H UNK 0 1.042 -3.091 -5.059 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.059 -4.182 -4.608 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.421 -4.822 -3.045 0.00 0.00 H+0 HETATM 149 H UNK 0 0.149 -2.586 -2.238 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.322 -1.855 -3.818 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.225 -3.255 -1.857 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.012 -1.467 -2.071 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.877 -3.435 -4.247 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.514 -1.699 -4.523 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.708 -3.012 -2.835 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.902 -2.148 -4.377 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.943 -0.963 -1.725 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.032 -0.053 -3.303 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.381 -1.528 -1.962 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.445 -0.530 -3.494 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.821 1.459 -2.291 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.794 0.581 -0.741 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.140 0.888 -2.733 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.225 -0.162 -1.308 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.441 1.912 -0.791 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.942 1.774 0.206 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.673 3.232 -0.976 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.707 5.177 -1.314 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.561 5.003 0.005 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.377 2.574 2.356 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.851 2.994 3.202 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.869 4.314 4.708 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.648 3.146 5.491 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.076 2.384 2.979 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.325 1.492 4.271 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.096 2.285 3.248 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.238 0.242 2.224 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.980 0.958 1.236 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.203 -0.252 2.348 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.478 -1.258 1.668 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.594 -2.227 3.597 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.333 -1.968 3.778 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.954 -0.336 5.603 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.329 -1.962 5.777 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.858 -0.356 6.742 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.998 -1.191 5.416 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.403 0.961 3.993 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.200 1.617 5.446 0.00 0.00 H+0 HETATM 189 H UNK 0 0.685 0.510 5.356 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.145 1.295 6.727 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.461 3.348 5.614 0.00 0.00 H+0 HETATM 192 H UNK 0 1.315 2.875 5.537 0.00 0.00 H+0 HETATM 193 H UNK 0 0.584 3.960 3.533 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.730 2.822 3.240 0.00 0.00 H+0 HETATM 195 H UNK 0 2.278 2.305 3.191 0.00 0.00 H+0 HETATM 196 H UNK 0 1.116 0.985 2.946 0.00 0.00 H+0 HETATM 197 H UNK 0 0.011 2.151 1.167 0.00 0.00 H+0 HETATM 198 H UNK 0 1.075 3.573 1.284 0.00 0.00 H+0 HETATM 199 H UNK 0 3.078 1.814 0.941 0.00 0.00 H+0 HETATM 200 H UNK 0 1.768 0.641 0.640 0.00 0.00 H+0 HETATM 201 H UNK 0 2.750 1.447 -1.336 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.138 2.379 -0.834 0.00 0.00 H+0 HETATM 203 H UNK 0 0.391 0.691 -1.296 0.00 0.00 H+0 HETATM 204 H UNK 0 1.190 1.569 -3.470 0.00 0.00 H+0 HETATM 205 H UNK 0 0.573 3.208 -3.054 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.092 0.613 -3.256 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.734 2.243 -2.768 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.321 1.566 -5.419 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.006 3.171 -4.887 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.242 2.191 -4.641 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.629 0.578 -5.145 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.869 2.418 -8.424 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.808 2.031 -6.975 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.935 0.704 -7.789 0.00 0.00 H+0 HETATM 215 H UNK 0 4.070 2.781 -1.717 0.00 0.00 H+0 HETATM 216 H UNK 0 2.430 5.161 0.108 0.00 0.00 H+0 HETATM 217 H UNK 0 5.060 6.453 1.078 0.00 0.00 H+0 HETATM 218 H UNK 0 3.382 7.016 1.402 0.00 0.00 H+0 HETATM 219 H UNK 0 4.646 5.375 2.904 0.00 0.00 H+0 HETATM 220 H UNK 0 2.607 7.307 -0.932 0.00 0.00 H+0 HETATM 221 H UNK 0 4.749 7.816 -0.641 0.00 0.00 H+0 HETATM 222 H UNK 0 1.803 5.872 -2.579 0.00 0.00 H+0 HETATM 223 H UNK 0 4.106 7.309 -3.247 0.00 0.00 H+0 HETATM 224 H UNK 0 4.618 4.778 -3.061 0.00 0.00 H+0 HETATM 225 H UNK 0 4.165 4.762 -5.262 0.00 0.00 H+0 HETATM 226 H UNK 0 4.610 3.098 -4.585 0.00 0.00 H+0 HETATM 227 H UNK 0 3.216 3.237 -5.686 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.068 2.497 0.752 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.844 4.007 1.213 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.657 6.436 -0.865 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.173 5.769 -0.272 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.631 4.459 -2.550 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.069 5.406 -2.375 0.00 0.00 H+0 HETATM 234 H UNK 0 -7.413 5.153 -4.753 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.806 3.949 -5.933 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.748 6.652 -4.944 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.731 5.951 -5.621 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.382 6.944 -2.678 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.182 7.277 -2.662 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.527 4.995 6.458 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.670 5.925 6.454 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.505 7.028 4.330 0.00 0.00 H+0 HETATM 243 H UNK 0 -7.639 7.282 6.163 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.903 5.529 2.698 0.00 0.00 H+0 HETATM 245 H UNK 0 -8.531 6.921 2.394 0.00 0.00 H+0 HETATM 246 H UNK 0 7.245 -7.130 -1.683 0.00 0.00 H+0 HETATM 247 H UNK 0 7.056 -9.965 -1.398 0.00 0.00 H+0 HETATM 248 H UNK 0 5.926 -11.803 -2.552 0.00 0.00 H+0 HETATM 249 H UNK 0 5.030 -10.665 -3.588 0.00 0.00 H+0 HETATM 250 H UNK 0 6.755 -10.297 -4.715 0.00 0.00 H+0 HETATM 251 H UNK 0 4.001 -10.170 -1.574 0.00 0.00 H+0 HETATM 252 H UNK 0 4.438 -11.324 0.328 0.00 0.00 H+0 HETATM 253 H UNK 0 3.801 -8.152 -0.495 0.00 0.00 H+0 HETATM 254 H UNK 0 4.251 -8.430 1.796 0.00 0.00 H+0 HETATM 255 H UNK 0 6.785 -8.597 -0.009 0.00 0.00 H+0 HETATM 256 H UNK 0 6.672 -6.050 2.303 0.00 0.00 H+0 HETATM 257 H UNK 0 7.876 -6.838 1.262 0.00 0.00 H+0 HETATM 258 H UNK 0 6.701 -7.828 2.293 0.00 0.00 H+0 HETATM 259 H UNK 0 8.678 -2.190 6.480 0.00 0.00 H+0 HETATM 260 H UNK 0 8.159 -0.080 7.582 0.00 0.00 H+0 HETATM 261 H UNK 0 8.394 0.104 5.756 0.00 0.00 H+0 HETATM 262 H UNK 0 6.077 0.364 7.373 0.00 0.00 H+0 HETATM 263 H UNK 0 6.934 -1.490 8.476 0.00 0.00 H+0 HETATM 264 H UNK 0 8.570 -2.874 8.644 0.00 0.00 H+0 HETATM 265 H UNK 0 4.760 -2.048 7.806 0.00 0.00 H+0 HETATM 266 H UNK 0 6.228 -4.466 8.335 0.00 0.00 H+0 CONECT 1 2 117 118 119 CONECT 2 1 3 CONECT 3 2 4 115 120 CONECT 4 3 5 109 121 CONECT 5 4 6 CONECT 6 5 7 8 122 CONECT 7 6 123 124 125 CONECT 8 6 9 126 127 CONECT 9 8 10 128 129 CONECT 10 9 11 130 131 CONECT 11 10 12 132 133 CONECT 12 11 13 134 135 CONECT 13 12 14 96 136 CONECT 14 13 15 137 138 CONECT 15 14 16 139 140 CONECT 16 15 17 141 142 CONECT 17 16 18 143 144 CONECT 18 17 19 145 146 CONECT 19 18 20 147 148 CONECT 20 19 21 149 150 CONECT 21 20 22 151 152 CONECT 22 21 23 153 154 CONECT 23 22 24 155 156 CONECT 24 23 25 157 158 CONECT 25 24 26 159 160 CONECT 26 25 27 161 162 CONECT 27 26 28 163 164 CONECT 28 27 29 165 166 CONECT 29 28 30 83 167 CONECT 30 29 31 168 169 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 170 171 CONECT 35 34 36 94 172 CONECT 36 35 37 CONECT 37 36 38 90 173 CONECT 38 37 39 CONECT 39 38 40 75 174 CONECT 40 39 41 175 176 CONECT 41 40 42 177 178 CONECT 42 41 43 179 180 CONECT 43 42 44 181 182 CONECT 44 43 45 183 184 CONECT 45 44 46 185 186 CONECT 46 45 47 187 188 CONECT 47 46 48 189 190 CONECT 48 47 49 191 192 CONECT 49 48 50 193 194 CONECT 50 49 51 195 196 CONECT 51 50 52 197 198 CONECT 52 51 53 199 200 CONECT 53 52 54 62 201 CONECT 54 53 55 202 203 CONECT 55 54 56 204 205 CONECT 56 55 57 206 207 CONECT 57 56 58 208 209 CONECT 58 57 59 210 211 CONECT 59 58 60 61 CONECT 60 59 212 213 214 CONECT 61 59 CONECT 62 53 63 CONECT 63 62 64 72 215 CONECT 64 63 65 CONECT 65 64 66 68 216 CONECT 66 65 67 217 218 CONECT 67 66 219 CONECT 68 65 69 70 220 CONECT 69 68 221 CONECT 70 68 71 72 222 CONECT 71 70 223 CONECT 72 70 73 63 224 CONECT 73 72 74 CONECT 74 73 225 226 227 CONECT 75 39 76 228 229 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 230 231 CONECT 80 79 81 88 232 CONECT 81 80 82 CONECT 82 81 83 84 233 CONECT 83 82 29 CONECT 84 82 85 86 234 CONECT 85 84 235 CONECT 86 84 87 88 236 CONECT 87 86 237 CONECT 88 86 89 80 238 CONECT 89 88 239 CONECT 90 37 91 92 240 CONECT 91 90 241 CONECT 92 90 93 94 242 CONECT 93 92 243 CONECT 94 92 95 35 244 CONECT 95 94 245 CONECT 96 13 97 CONECT 97 96 98 106 246 CONECT 98 97 99 CONECT 99 98 100 102 247 CONECT 100 99 101 248 249 CONECT 101 100 250 CONECT 102 99 103 104 251 CONECT 103 102 252 CONECT 104 102 105 106 253 CONECT 105 104 254 CONECT 106 104 107 97 255 CONECT 107 106 108 CONECT 108 107 256 257 258 CONECT 109 4 110 CONECT 110 109 111 113 259 CONECT 111 110 112 260 261 CONECT 112 111 262 CONECT 113 110 114 115 263 CONECT 114 113 264 CONECT 115 113 116 3 265 CONECT 116 115 266 CONECT 117 1 CONECT 118 1 CONECT 119 1 CONECT 120 3 CONECT 121 4 CONECT 122 6 CONECT 123 7 CONECT 124 7 CONECT 125 7 CONECT 126 8 CONECT 127 8 CONECT 128 9 CONECT 129 9 CONECT 130 10 CONECT 131 10 CONECT 132 11 CONECT 133 11 CONECT 134 12 CONECT 135 12 CONECT 136 13 CONECT 137 14 CONECT 138 14 CONECT 139 15 CONECT 140 15 CONECT 141 16 CONECT 142 16 CONECT 143 17 CONECT 144 17 CONECT 145 18 CONECT 146 18 CONECT 147 19 CONECT 148 19 CONECT 149 20 CONECT 150 20 CONECT 151 21 CONECT 152 21 CONECT 153 22 CONECT 154 22 CONECT 155 23 CONECT 156 23 CONECT 157 24 CONECT 158 24 CONECT 159 25 CONECT 160 25 CONECT 161 26 CONECT 162 26 CONECT 163 27 CONECT 164 27 CONECT 165 28 CONECT 166 28 CONECT 167 29 CONECT 168 30 CONECT 169 30 CONECT 170 34 CONECT 171 34 CONECT 172 35 CONECT 173 37 CONECT 174 39 CONECT 175 40 CONECT 176 40 CONECT 177 41 CONECT 178 41 CONECT 179 42 CONECT 180 42 CONECT 181 43 CONECT 182 43 CONECT 183 44 CONECT 184 44 CONECT 185 45 CONECT 186 45 CONECT 187 46 CONECT 188 46 CONECT 189 47 CONECT 190 47 CONECT 191 48 CONECT 192 48 CONECT 193 49 CONECT 194 49 CONECT 195 50 CONECT 196 50 CONECT 197 51 CONECT 198 51 CONECT 199 52 CONECT 200 52 CONECT 201 53 CONECT 202 54 CONECT 203 54 CONECT 204 55 CONECT 205 55 CONECT 206 56 CONECT 207 56 CONECT 208 57 CONECT 209 57 CONECT 210 58 CONECT 211 58 CONECT 212 60 CONECT 213 60 CONECT 214 60 CONECT 215 63 CONECT 216 65 CONECT 217 66 CONECT 218 66 CONECT 219 67 CONECT 220 68 CONECT 221 69 CONECT 222 70 CONECT 223 71 CONECT 224 72 CONECT 225 74 CONECT 226 74 CONECT 227 74 CONECT 228 75 CONECT 229 75 CONECT 230 79 CONECT 231 79 CONECT 232 80 CONECT 233 82 CONECT 234 84 CONECT 235 85 CONECT 236 86 CONECT 237 87 CONECT 238 88 CONECT 239 89 CONECT 240 90 CONECT 241 91 CONECT 242 92 CONECT 243 93 CONECT 244 94 CONECT 245 95 CONECT 246 97 CONECT 247 99 CONECT 248 100 CONECT 249 100 CONECT 250 101 CONECT 251 102 CONECT 252 103 CONECT 253 104 CONECT 254 105 CONECT 255 106 CONECT 256 108 CONECT 257 108 CONECT 258 108 CONECT 259 110 CONECT 260 111 CONECT 261 111 CONECT 262 112 CONECT 263 113 CONECT 264 114 CONECT 265 115 CONECT 266 116 MASTER 0 0 0 0 0 0 0 0 266 0 542 0 END SMILES for NP0004861 (Cycloviracin B2)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C2([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0004861 (Cycloviracin B2)InChI=1S/C83H150O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h52-61,64-86,90-101H,6-50H2,1-5H3/t52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,64+,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,75+,76-,77+,78+,79+,80-,81-,82-,83-/m1/s1 3D Structure for NP0004861 (Cycloviracin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H150O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1676.0800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1675.00594 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,8R,9S,10R,11S,12R,14R,19R,20S,21R,22R)-3-[(16S,22R)-22-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-16-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-14-[(14S)-14-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,8R,9S,10R,11S,12R,14R,19R,20S,21R,22R)-3-[(16S,22R)-22-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-16-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-14-[(14S)-14-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1C(O)C(O)C(CO)OC1OC(C)CCCCCC(CCCCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)=O)OC3OC(CO)C(O)C(O)C3OC)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)OC1OC(CO)C(O)C(O)C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H150O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h52-61,64-86,90-101H,6-50H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRRQVPARIZEWDY-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004866 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 2340585 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 3083354 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
