Showing NP-Card for Stambomycin B (NP0009872)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:35:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009872 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Stambomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Stambomycin B is found in Streptomyces. Based on a literature review very few articles have been published on Stambomycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009872 (Stambomycin B)
Mrv1652307012120353D
229231 0 0 0 0 999 V2000
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20128 1 0 0 0 0
21129 1 1 0 0 0
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23131 1 0 0 0 0
23132 1 0 0 0 0
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25134 1 0 0 0 0
26135 1 1 0 0 0
27136 1 0 0 0 0
27137 1 0 0 0 0
27138 1 0 0 0 0
28139 1 0 0 0 0
28140 1 0 0 0 0
29141 1 0 0 0 0
29142 1 0 0 0 0
30143 1 1 0 0 0
31144 1 0 0 0 0
32145 1 1 0 0 0
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33147 1 0 0 0 0
33148 1 0 0 0 0
34149 1 1 0 0 0
35150 1 0 0 0 0
36151 1 0 0 0 0
36152 1 0 0 0 0
37153 1 0 0 0 0
37154 1 0 0 0 0
38155 1 0 0 0 0
38156 1 0 0 0 0
39157 1 1 0 0 0
40158 1 0 0 0 0
41159 1 0 0 0 0
41160 1 0 0 0 0
42161 1 1 0 0 0
43162 1 0 0 0 0
44163 1 0 0 0 0
45164 1 0 0 0 0
46165 1 6 0 0 0
47166 1 0 0 0 0
47167 1 0 0 0 0
47168 1 0 0 0 0
51169 1 0 0 0 0
51170 1 0 0 0 0
53171 1 0 0 0 0
55172 1 6 0 0 0
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61177 1 1 0 0 0
62178 1 0 0 0 0
62179 1 0 0 0 0
62180 1 0 0 0 0
63181 1 6 0 0 0
64182 1 0 0 0 0
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67184 1 0 0 0 0
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68187 1 0 0 0 0
68188 1 0 0 0 0
68189 1 0 0 0 0
69190 1 1 0 0 0
70191 1 0 0 0 0
71192 1 1 0 0 0
72193 1 0 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
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80206 1 0 0 0 0
81207 1 0 0 0 0
82208 1 0 0 0 0
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83210 1 1 0 0 0
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92224 1 6 0 0 0
93225 1 0 0 0 0
94226 1 0 0 0 0
94227 1 0 0 0 0
95228 1 6 0 0 0
96229 1 0 0 0 0
M END
3D MOL for NP0009872 (Stambomycin B)
RDKit 3D
229231 0 0 0 0 0 0 0 0999 V2000
6.6070 -3.9492 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 -3.7967 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4157 7.4911 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 8.6901 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5239 7.6890 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0
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8108 1 0
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9110 1 1
10111 1 0
10112 1 0
10113 1 0
11114 1 0
11115 1 0
11116 1 0
12117 1 6
13118 1 0
14119 1 1
15120 1 0
16121 1 0
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17123 1 0
17124 1 0
18125 1 1
19126 1 0
20127 1 0
20128 1 0
21129 1 1
22130 1 0
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30143 1 1
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32145 1 1
33146 1 0
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33148 1 0
34149 1 1
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37153 1 0
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38155 1 0
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39157 1 1
40158 1 0
41159 1 0
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51169 1 0
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57175 1 6
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61177 1 1
62178 1 0
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67184 1 0
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73196 1 6
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91222 1 0
91223 1 0
92224 1 6
93225 1 0
94226 1 0
94227 1 0
95228 1 6
96229 1 0
M END
3D SDF for NP0009872 (Stambomycin B)
Mrv1652307012120353D
229231 0 0 0 0 999 V2000
6.6070 -3.9492 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 -3.7967 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8141 -3.0997 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2955 -3.2087 -0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2930 -4.3047 -0.6053 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9338 -4.6347 -1.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8706 -3.6970 -2.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1071 -3.4159 -1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8784 -4.7048 -1.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0828 -4.3474 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3905 -5.2669 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7637 -1.8460 -0.8839 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3133 -1.5779 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2521 -0.7449 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8564 0.3181 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4149 -0.2095 0.8472 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7233 1.2433 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8343 2.1730 1.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9504 1.4164 2.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 3.0775 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9601 4.4991 0.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1166 5.2350 0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8462 5.1238 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0812 6.5811 -0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2576 6.8159 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 7.3475 0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3188 8.8168 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 7.1702 -0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4157 7.4911 0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7569 8.6901 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9240 8.6457 -1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 8.8144 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8230 10.1721 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 7.6890 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1329 7.4154 -1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 8.0388 -0.9383 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8466 7.5066 0.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2095 8.0216 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2334 7.7986 0.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3670 6.4093 1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0087 5.4499 0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1752 5.5305 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3873 5.1785 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 4.7873 1.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0105 5.9791 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 4.1855 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 2.8708 2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 2.5106 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 1.8125 1.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7358 0.4342 2.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7804 0.5780 3.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 -0.2436 2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 -0.8995 0.9852 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6909 -0.6941 0.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0515 -0.5683 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8065 -1.6840 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -1.4425 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1354 -1.7120 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6490 -2.9534 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7638 -4.1138 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2199 -3.0093 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5555 -2.6248 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4634 -1.9620 -2.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5040 -2.0542 -3.5656 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7594 -1.9261 -4.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6101 -2.8693 -4.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0032 -2.0019 -1.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2569 -1.2457 -2.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9752 -0.3876 2.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1952 0.2696 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 -2.4041 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0689 -2.6809 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -2.9637 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9991 -2.0243 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3434 -8.3526 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -7.5692 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0093 -7.6747 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -6.5246 -1.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3310 -5.9778 -1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6184 -5.0499 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5846 -3.9864 -0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2764 -4.4845 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -3.5699 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8176 -4.4518 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3989 -5.6283 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 -3.0742 3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 -3.9612 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -4.8445 3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3123 -2.4433 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 -3.4025 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -5.2485 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0384 -4.1782 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -4.7941 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4003 -5.6747 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5117 -2.7799 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3027 -4.2803 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7653 -2.7651 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8996 -2.8880 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2351 -5.4768 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9961 -4.8063 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1872 -3.2611 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 -4.6949 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4244 -4.4074 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 -1.8157 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3900 -1.2770 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8849 0.2988 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1489 -0.2465 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.7692 1.4890 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4167 2.7955 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4575 2.0042 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6146 3.0890 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0540 2.6905 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 4.4178 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3637 5.6463 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7740 4.6046 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 4.9230 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0332 6.8602 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 7.7663 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 6.9477 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 9.3134 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1738 9.2050 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
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71 52 1 0 0 0 0
69 59 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
3100 1 0 0 0 0
4101 1 6 0 0 0
5102 1 0 0 0 0
5103 1 0 0 0 0
6104 1 0 0 0 0
6105 1 0 0 0 0
7106 1 0 0 0 0
7107 1 0 0 0 0
8108 1 0 0 0 0
8109 1 0 0 0 0
9110 1 1 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
10113 1 0 0 0 0
11114 1 0 0 0 0
11115 1 0 0 0 0
11116 1 0 0 0 0
12117 1 6 0 0 0
13118 1 0 0 0 0
14119 1 1 0 0 0
15120 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
18125 1 1 0 0 0
19126 1 0 0 0 0
20127 1 0 0 0 0
20128 1 0 0 0 0
21129 1 1 0 0 0
22130 1 0 0 0 0
23131 1 0 0 0 0
23132 1 0 0 0 0
24133 1 1 0 0 0
25134 1 0 0 0 0
26135 1 1 0 0 0
27136 1 0 0 0 0
27137 1 0 0 0 0
27138 1 0 0 0 0
28139 1 0 0 0 0
28140 1 0 0 0 0
29141 1 0 0 0 0
29142 1 0 0 0 0
30143 1 1 0 0 0
31144 1 0 0 0 0
32145 1 1 0 0 0
33146 1 0 0 0 0
33147 1 0 0 0 0
33148 1 0 0 0 0
34149 1 1 0 0 0
35150 1 0 0 0 0
36151 1 0 0 0 0
36152 1 0 0 0 0
37153 1 0 0 0 0
37154 1 0 0 0 0
38155 1 0 0 0 0
38156 1 0 0 0 0
39157 1 1 0 0 0
40158 1 0 0 0 0
41159 1 0 0 0 0
41160 1 0 0 0 0
42161 1 1 0 0 0
43162 1 0 0 0 0
44163 1 0 0 0 0
45164 1 0 0 0 0
46165 1 6 0 0 0
47166 1 0 0 0 0
47167 1 0 0 0 0
47168 1 0 0 0 0
51169 1 0 0 0 0
51170 1 0 0 0 0
53171 1 0 0 0 0
55172 1 6 0 0 0
56173 1 0 0 0 0
56174 1 0 0 0 0
57175 1 6 0 0 0
59176 1 6 0 0 0
61177 1 1 0 0 0
62178 1 0 0 0 0
62179 1 0 0 0 0
62180 1 0 0 0 0
63181 1 6 0 0 0
64182 1 0 0 0 0
65183 1 6 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
67186 1 0 0 0 0
68187 1 0 0 0 0
68188 1 0 0 0 0
68189 1 0 0 0 0
69190 1 1 0 0 0
70191 1 0 0 0 0
71192 1 1 0 0 0
72193 1 0 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
73196 1 6 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
74199 1 0 0 0 0
75200 1 1 0 0 0
76201 1 0 0 0 0
78202 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
80206 1 0 0 0 0
81207 1 0 0 0 0
82208 1 0 0 0 0
82209 1 0 0 0 0
83210 1 1 0 0 0
84211 1 0 0 0 0
85212 1 1 0 0 0
86213 1 0 0 0 0
86214 1 0 0 0 0
86215 1 0 0 0 0
87216 1 6 0 0 0
88217 1 0 0 0 0
89218 1 0 0 0 0
89219 1 0 0 0 0
90220 1 0 0 0 0
90221 1 0 0 0 0
91222 1 0 0 0 0
91223 1 0 0 0 0
92224 1 6 0 0 0
93225 1 0 0 0 0
94226 1 0 0 0 0
94227 1 0 0 0 0
95228 1 6 0 0 0
96229 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009872
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])C(=O)O[C@]([H])(\C([H])=C([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])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([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])(O[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(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])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H133NO22/c1-41(2)20-14-16-22-51-34-44(5)63(86)37-53(76)24-19-27-58(81)46(7)57(80)25-17-15-21-43(4)68(88)48(9)64-39-65(95-72-71(91)67(74(12)13)69(89)50(11)94-72)49(10)73(92,96-64)40-66(87)93-45(6)29-30-54(77)35-52(75)23-18-26-59(82)47(8)60(83)32-28-42(3)62(85)38-56(79)36-55(78)31-33-61(84)70(51)90/h15,17,21,29-30,34,41-42,45-65,67-72,75-86,88-92H,14,16,18-20,22-28,31-33,35-40H2,1-13H3/b17-15-,30-29-,43-21-,44-34-/t42-,45-,46+,47-,48-,49-,50+,51-,52+,53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65+,67-,68+,69+,70+,71+,72-,73-/m0/s1
> <INCHI_KEY>
KDNCTFOFNDNJHH-ABQAGJPASA-N
> <FORMULA>
C73H133NO22
> <MOLECULAR_WEIGHT>
1376.852
> <EXACT_MASS>
1375.931924927
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
229
> <JCHEM_AVERAGE_POLARIZABILITY>
153.13973733772517
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
> <JCHEM_LOGP>
3.1364264323333355
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.652452261764651
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.471142791005075
> <JCHEM_PKA_STRONGEST_BASIC>
8.636480651304478
> <JCHEM_POLAR_SURFACE_AREA>
401.1400000000001
> <JCHEM_REFRACTIVITY>
370.8235999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009872 (Stambomycin B)
RDKit 3D
229231 0 0 0 0 0 0 0 0999 V2000
6.6070 -3.9492 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 -3.7967 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8141 -3.0997 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2955 -3.2087 -0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2930 -4.3047 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9338 -4.6347 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8706 -3.6970 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1071 -3.4159 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 -4.7048 -1.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0828 -4.3474 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3905 -5.2669 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7637 -1.8460 -0.8839 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3133 -1.5779 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2521 -0.7449 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8564 0.3181 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4149 -0.2095 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7233 1.2433 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8343 2.1730 1.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9504 1.4164 2.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 3.0775 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9601 4.4991 0.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1166 5.2350 0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8462 5.1238 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0812 6.5811 -0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2576 6.8159 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 7.3475 0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3188 8.8168 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 7.1702 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 7.4911 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 8.6901 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9240 8.6457 -1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 8.8144 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8230 10.1721 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 7.6890 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1329 7.4154 -1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 8.0388 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 7.5066 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 8.0216 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 7.7986 0.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4476 8.3012 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 6.4093 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 5.4499 0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1752 5.5305 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3422 5.8229 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3873 5.1785 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 4.7873 1.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0105 5.9791 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 4.1855 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 2.8708 2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 2.5106 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 1.8125 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 0.4342 2.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7804 0.5780 3.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 -0.2436 2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 -0.8995 0.9852 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6909 -0.6941 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0515 -0.5683 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8065 -1.6840 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -1.4425 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1354 -1.7120 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6490 -2.9534 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7638 -4.1138 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2199 -3.0093 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5555 -2.6248 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4634 -1.9620 -2.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5040 -2.0542 -3.5656 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7594 -1.9261 -4.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6101 -2.8693 -4.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0032 -2.0019 -1.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2569 -1.2457 -2.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9752 -0.3876 2.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1952 0.2696 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 -2.4041 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0689 -2.6809 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -2.9637 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9991 -2.0243 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -4.2114 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 -4.1835 -1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -5.3243 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -5.6523 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 -5.4392 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 -5.5868 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -7.0010 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4916 -7.2616 -1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -7.2144 0.9293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3434 -8.3526 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -7.5692 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0093 -7.6747 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -6.5246 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 -5.9778 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 -5.0499 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -3.9864 -0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2764 -4.4845 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -3.5699 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -4.4518 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3989 -5.6283 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 -3.0742 3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 -3.9612 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -4.8445 3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3123 -2.4433 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 -3.4025 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -5.2485 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0384 -4.1782 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -4.7941 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4003 -5.6747 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5117 -2.7799 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3027 -4.2803 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7653 -2.7651 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8996 -2.8880 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2351 -5.4768 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9961 -4.8063 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1872 -3.2611 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 -4.6949 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7540 -6.0842 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4439 -5.5876 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4244 -4.4074 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 -1.8157 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3900 -1.2770 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 -1.0301 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 0.2988 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1489 -0.2465 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3499 -0.7695 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6222 1.4586 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7692 1.4890 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4167 2.7955 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4575 2.0042 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6146 3.0890 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0540 2.6905 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 4.4178 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3637 5.6463 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7740 4.6046 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 4.9230 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0332 6.8602 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 7.7663 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 6.9477 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 9.3134 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1738 9.2050 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 8.8171 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 7.8268 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 6.1292 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 6.6112 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 7.7662 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 9.6203 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 9.3419 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 8.7705 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 10.8985 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 10.5207 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 10.1857 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 6.7952 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 8.0566 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 7.5468 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 9.1186 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 6.4236 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 7.9955 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 7.7187 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 9.1456 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 8.4349 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 9.2583 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 5.9427 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 6.4755 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8698 4.3946 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6476 5.1831 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4571 6.6393 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2107 4.9440 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3220 4.0359 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5309 5.5857 3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2199 6.6365 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8095 6.4748 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 1.8004 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8423 2.0749 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 0.2612 4.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 -0.5558 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5022 0.1473 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6983 -1.5989 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5143 0.3728 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009872 (Stambomycin B)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 6.607 -3.949 2.842 0.00 0.00 C+0 HETATM 2 C UNK 0 6.800 -3.797 1.343 0.00 0.00 C+0 HETATM 3 C UNK 0 7.814 -3.100 0.927 0.00 0.00 C+0 HETATM 4 C UNK 0 8.296 -3.209 -0.497 0.00 0.00 C+0 HETATM 5 C UNK 0 9.293 -4.305 -0.605 0.00 0.00 C+0 HETATM 6 C UNK 0 9.934 -4.635 -1.876 0.00 0.00 C+0 HETATM 7 C UNK 0 10.871 -3.697 -2.526 0.00 0.00 C+0 HETATM 8 C UNK 0 12.107 -3.416 -1.686 0.00 0.00 C+0 HETATM 9 C UNK 0 12.878 -4.705 -1.434 0.00 0.00 C+0 HETATM 10 C UNK 0 14.083 -4.347 -0.592 0.00 0.00 C+0 HETATM 11 C UNK 0 13.390 -5.267 -2.746 0.00 0.00 C+0 HETATM 12 C UNK 0 8.764 -1.846 -0.884 0.00 0.00 C+0 HETATM 13 O UNK 0 8.313 -1.578 -2.195 0.00 0.00 O+0 HETATM 14 C UNK 0 8.252 -0.745 0.047 0.00 0.00 C+0 HETATM 15 O UNK 0 7.856 0.318 -0.808 0.00 0.00 O+0 HETATM 16 C UNK 0 9.415 -0.210 0.847 0.00 0.00 C+0 HETATM 17 C UNK 0 9.723 1.243 0.522 0.00 0.00 C+0 HETATM 18 C UNK 0 8.834 2.173 1.330 0.00 0.00 C+0 HETATM 19 O UNK 0 7.950 1.416 2.112 0.00 0.00 O+0 HETATM 20 C UNK 0 8.113 3.078 0.388 0.00 0.00 C+0 HETATM 21 C UNK 0 7.960 4.499 0.903 0.00 0.00 C+0 HETATM 22 O UNK 0 9.117 5.235 0.809 0.00 0.00 O+0 HETATM 23 C UNK 0 6.846 5.124 0.051 0.00 0.00 C+0 HETATM 24 C UNK 0 7.081 6.581 -0.189 0.00 0.00 C+0 HETATM 25 O UNK 0 7.258 6.816 -1.531 0.00 0.00 O+0 HETATM 26 C UNK 0 5.906 7.348 0.404 0.00 0.00 C+0 HETATM 27 C UNK 0 6.319 8.817 0.427 0.00 0.00 C+0 HETATM 28 C UNK 0 4.715 7.170 -0.489 0.00 0.00 C+0 HETATM 29 C UNK 0 3.416 7.491 0.189 0.00 0.00 C+0 HETATM 30 C UNK 0 2.757 8.690 -0.453 0.00 0.00 C+0 HETATM 31 O UNK 0 2.924 8.646 -1.819 0.00 0.00 O+0 HETATM 32 C UNK 0 1.305 8.814 -0.037 0.00 0.00 C+0 HETATM 33 C UNK 0 0.823 10.172 -0.488 0.00 0.00 C+0 HETATM 34 C UNK 0 0.524 7.689 -0.671 0.00 0.00 C+0 HETATM 35 O UNK 0 1.133 7.415 -1.907 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.903 8.039 -0.938 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.847 7.507 0.148 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.209 8.022 -0.192 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.233 7.799 0.875 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.448 8.301 0.482 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.367 6.409 1.379 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.009 5.450 0.408 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.175 5.531 -0.748 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.342 5.823 -0.054 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.387 5.178 0.416 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.473 4.787 1.803 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.011 5.979 2.619 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.396 4.186 2.415 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.232 2.871 2.771 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.617 2.511 3.805 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.804 1.813 1.901 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.736 0.434 2.503 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.780 0.578 3.887 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.592 -0.244 2.173 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.568 -0.900 0.985 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.691 -0.694 0.041 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.052 -0.568 0.630 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.806 -1.684 0.367 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.989 -1.442 -0.320 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.135 -1.712 0.346 0.00 0.00 O+0 HETATM 61 C UNK 0 -11.649 -2.953 0.034 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.764 -4.114 0.341 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.220 -3.009 -1.388 0.00 0.00 C+0 HETATM 64 O UNK 0 -13.556 -2.625 -1.297 0.00 0.00 O+0 HETATM 65 C UNK 0 -11.463 -1.962 -2.183 0.00 0.00 C+0 HETATM 66 N UNK 0 -11.504 -2.054 -3.566 0.00 0.00 N+0 HETATM 67 C UNK 0 -12.759 -1.926 -4.203 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.610 -2.869 -4.282 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.003 -2.002 -1.701 0.00 0.00 C+0 HETATM 70 O UNK 0 -9.257 -1.246 -2.590 0.00 0.00 O+0 HETATM 71 C UNK 0 -7.975 -0.388 2.132 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.195 0.270 2.704 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.454 -2.404 1.267 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.069 -2.681 2.701 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.368 -2.964 0.372 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.999 -2.024 -0.612 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.828 -4.211 -0.308 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.035 -4.184 -1.765 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.052 -5.324 0.371 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.307 -5.652 1.574 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.002 -5.439 1.659 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.115 -5.587 0.458 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.618 -7.001 0.319 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.492 -7.262 -1.055 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.253 -7.214 0.929 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.343 -8.353 1.909 0.00 0.00 C+0 HETATM 87 C UNK 0 0.783 -7.569 -0.112 0.00 0.00 C+0 HETATM 88 O UNK 0 2.009 -7.675 0.519 0.00 0.00 O+0 HETATM 89 C UNK 0 0.906 -6.525 -1.191 0.00 0.00 C+0 HETATM 90 C UNK 0 2.331 -5.978 -1.268 0.00 0.00 C+0 HETATM 91 C UNK 0 2.618 -5.050 -0.111 0.00 0.00 C+0 HETATM 92 C UNK 0 3.585 -3.986 -0.593 0.00 0.00 C+0 HETATM 93 O UNK 0 4.276 -4.484 -1.676 0.00 0.00 O+0 HETATM 94 C UNK 0 4.561 -3.570 0.468 0.00 0.00 C+0 HETATM 95 C UNK 0 5.818 -4.452 0.488 0.00 0.00 C+0 HETATM 96 O UNK 0 5.399 -5.628 1.165 0.00 0.00 O+0 HETATM 97 H UNK 0 7.053 -3.074 3.347 0.00 0.00 H+0 HETATM 98 H UNK 0 5.533 -3.961 3.073 0.00 0.00 H+0 HETATM 99 H UNK 0 7.128 -4.845 3.203 0.00 0.00 H+0 HETATM 100 H UNK 0 8.312 -2.443 1.652 0.00 0.00 H+0 HETATM 101 H UNK 0 7.384 -3.402 -1.123 0.00 0.00 H+0 HETATM 102 H UNK 0 8.728 -5.248 -0.276 0.00 0.00 H+0 HETATM 103 H UNK 0 10.038 -4.178 0.243 0.00 0.00 H+0 HETATM 104 H UNK 0 9.088 -4.794 -2.634 0.00 0.00 H+0 HETATM 105 H UNK 0 10.400 -5.675 -1.867 0.00 0.00 H+0 HETATM 106 H UNK 0 10.512 -2.780 -2.950 0.00 0.00 H+0 HETATM 107 H UNK 0 11.303 -4.280 -3.423 0.00 0.00 H+0 HETATM 108 H UNK 0 12.765 -2.765 -2.294 0.00 0.00 H+0 HETATM 109 H UNK 0 11.900 -2.888 -0.741 0.00 0.00 H+0 HETATM 110 H UNK 0 12.235 -5.477 -0.982 0.00 0.00 H+0 HETATM 111 H UNK 0 13.996 -4.806 0.437 0.00 0.00 H+0 HETATM 112 H UNK 0 14.187 -3.261 -0.408 0.00 0.00 H+0 HETATM 113 H UNK 0 15.033 -4.695 -1.049 0.00 0.00 H+0 HETATM 114 H UNK 0 12.754 -6.084 -3.128 0.00 0.00 H+0 HETATM 115 H UNK 0 14.444 -5.588 -2.620 0.00 0.00 H+0 HETATM 116 H UNK 0 13.424 -4.407 -3.477 0.00 0.00 H+0 HETATM 117 H UNK 0 9.857 -1.816 -0.907 0.00 0.00 H+0 HETATM 118 H UNK 0 7.390 -1.277 -2.148 0.00 0.00 H+0 HETATM 119 H UNK 0 7.380 -1.030 0.628 0.00 0.00 H+0 HETATM 120 H UNK 0 6.885 0.299 -0.961 0.00 0.00 H+0 HETATM 121 H UNK 0 9.149 -0.247 1.926 0.00 0.00 H+0 HETATM 122 H UNK 0 10.350 -0.770 0.638 0.00 0.00 H+0 HETATM 123 H UNK 0 9.622 1.459 -0.559 0.00 0.00 H+0 HETATM 124 H UNK 0 10.769 1.489 0.797 0.00 0.00 H+0 HETATM 125 H UNK 0 9.417 2.796 2.035 0.00 0.00 H+0 HETATM 126 H UNK 0 7.457 2.004 2.728 0.00 0.00 H+0 HETATM 127 H UNK 0 8.615 3.089 -0.582 0.00 0.00 H+0 HETATM 128 H UNK 0 7.054 2.691 0.310 0.00 0.00 H+0 HETATM 129 H UNK 0 7.613 4.418 1.956 0.00 0.00 H+0 HETATM 130 H UNK 0 9.364 5.646 1.678 0.00 0.00 H+0 HETATM 131 H UNK 0 6.774 4.605 -0.925 0.00 0.00 H+0 HETATM 132 H UNK 0 5.895 4.923 0.586 0.00 0.00 H+0 HETATM 133 H UNK 0 8.033 6.860 0.322 0.00 0.00 H+0 HETATM 134 H UNK 0 7.069 7.766 -1.742 0.00 0.00 H+0 HETATM 135 H UNK 0 5.764 6.948 1.428 0.00 0.00 H+0 HETATM 136 H UNK 0 5.719 9.313 1.202 0.00 0.00 H+0 HETATM 137 H UNK 0 6.174 9.205 -0.587 0.00 0.00 H+0 HETATM 138 H UNK 0 7.402 8.817 0.680 0.00 0.00 H+0 HETATM 139 H UNK 0 4.874 7.827 -1.376 0.00 0.00 H+0 HETATM 140 H UNK 0 4.666 6.129 -0.871 0.00 0.00 H+0 HETATM 141 H UNK 0 2.754 6.611 0.223 0.00 0.00 H+0 HETATM 142 H UNK 0 3.642 7.766 1.258 0.00 0.00 H+0 HETATM 143 H UNK 0 3.284 9.620 -0.091 0.00 0.00 H+0 HETATM 144 H UNK 0 3.530 9.342 -2.174 0.00 0.00 H+0 HETATM 145 H UNK 0 1.283 8.771 1.066 0.00 0.00 H+0 HETATM 146 H UNK 0 1.640 10.899 -0.264 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.066 10.521 0.075 0.00 0.00 H+0 HETATM 148 H UNK 0 0.672 10.186 -1.579 0.00 0.00 H+0 HETATM 149 H UNK 0 0.595 6.795 -0.021 0.00 0.00 H+0 HETATM 150 H UNK 0 0.729 8.057 -2.545 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.227 7.547 -1.894 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.089 9.119 -1.073 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.740 6.424 0.155 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.513 7.995 1.091 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.531 7.719 -1.210 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.096 9.146 -0.274 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.905 8.435 1.751 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.432 9.258 0.237 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.384 5.943 1.653 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.910 6.476 2.360 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.870 4.395 0.699 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.648 5.183 -1.540 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.457 6.639 -0.796 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.211 4.944 -0.276 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.322 4.036 1.901 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.531 5.586 3.541 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.220 6.636 2.975 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.809 6.475 2.033 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.130 1.800 0.994 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.842 2.075 1.570 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.946 0.261 4.304 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.629 -0.556 0.450 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.502 0.147 -0.690 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.698 -1.599 -0.643 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.514 0.373 0.248 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.981 -0.307 -0.468 0.00 0.00 H+0 HETATM 177 H UNK 0 -12.569 -3.047 0.707 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.819 -4.816 -0.528 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.728 -3.786 0.528 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.181 -4.685 1.205 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.069 -4.028 -1.750 0.00 0.00 H+0 HETATM 182 H UNK 0 -14.121 -3.317 -0.898 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.844 -0.978 -1.799 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.885 -0.893 -4.629 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.628 -2.148 -3.553 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.860 -2.597 -5.090 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.116 -3.551 -5.028 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.017 -2.179 -4.962 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.835 -3.407 -3.715 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.716 -3.078 -1.738 0.00 0.00 H+0 HETATM 191 H UNK 0 -9.459 -0.297 -2.393 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.842 -1.367 2.652 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.995 0.599 3.734 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.984 -0.535 2.784 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.632 1.043 2.064 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.422 -2.896 1.010 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.717 -3.499 3.077 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.996 -2.943 2.739 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.176 -1.779 3.335 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.470 -3.105 0.983 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.493 -2.106 -1.442 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.342 -5.179 -2.152 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.879 -3.484 -2.038 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.125 -3.904 -2.330 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.820 -5.988 0.005 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.814 -6.088 2.432 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.620 -5.155 2.638 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.210 -4.957 0.694 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.554 -5.168 -0.449 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.362 -7.736 0.713 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.284 -6.952 -1.571 0.00 0.00 H+0 HETATM 212 H UNK 0 0.085 -6.298 1.473 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.177 -9.021 1.575 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.666 -7.985 2.924 0.00 0.00 H+0 HETATM 215 H UNK 0 0.575 -8.956 1.973 0.00 0.00 H+0 HETATM 216 H UNK 0 0.523 -8.579 -0.520 0.00 0.00 H+0 HETATM 217 H UNK 0 1.959 -7.536 1.502 0.00 0.00 H+0 HETATM 218 H UNK 0 0.684 -7.021 -2.162 0.00 0.00 H+0 HETATM 219 H UNK 0 0.237 -5.673 -1.079 0.00 0.00 H+0 HETATM 220 H UNK 0 2.438 -5.457 -2.253 0.00 0.00 H+0 HETATM 221 H UNK 0 3.008 -6.852 -1.181 0.00 0.00 H+0 HETATM 222 H UNK 0 1.671 -4.595 0.264 0.00 0.00 H+0 HETATM 223 H UNK 0 3.111 -5.583 0.729 0.00 0.00 H+0 HETATM 224 H UNK 0 2.964 -3.089 -0.849 0.00 0.00 H+0 HETATM 225 H UNK 0 4.438 -5.446 -1.618 0.00 0.00 H+0 HETATM 226 H UNK 0 4.921 -2.523 0.336 0.00 0.00 H+0 HETATM 227 H UNK 0 4.081 -3.703 1.465 0.00 0.00 H+0 HETATM 228 H UNK 0 6.086 -4.670 -0.537 0.00 0.00 H+0 HETATM 229 H UNK 0 6.240 -6.022 1.520 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 95 CONECT 3 2 4 100 CONECT 4 3 5 12 101 CONECT 5 4 6 102 103 CONECT 6 5 7 104 105 CONECT 7 6 8 106 107 CONECT 8 7 9 108 109 CONECT 9 8 10 11 110 CONECT 10 9 111 112 113 CONECT 11 9 114 115 116 CONECT 12 4 13 14 117 CONECT 13 12 118 CONECT 14 12 15 16 119 CONECT 15 14 120 CONECT 16 14 17 121 122 CONECT 17 16 18 123 124 CONECT 18 17 19 20 125 CONECT 19 18 126 CONECT 20 18 21 127 128 CONECT 21 20 22 23 129 CONECT 22 21 130 CONECT 23 21 24 131 132 CONECT 24 23 25 26 133 CONECT 25 24 134 CONECT 26 24 27 28 135 CONECT 27 26 136 137 138 CONECT 28 26 29 139 140 CONECT 29 28 30 141 142 CONECT 30 29 31 32 143 CONECT 31 30 144 CONECT 32 30 33 34 145 CONECT 33 32 146 147 148 CONECT 34 32 35 36 149 CONECT 35 34 150 CONECT 36 34 37 151 152 CONECT 37 36 38 153 154 CONECT 38 37 39 155 156 CONECT 39 38 40 41 157 CONECT 40 39 158 CONECT 41 39 42 159 160 CONECT 42 41 43 44 161 CONECT 43 42 162 CONECT 44 42 45 163 CONECT 45 44 46 164 CONECT 46 45 47 48 165 CONECT 47 46 166 167 168 CONECT 48 46 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 169 170 CONECT 52 51 53 54 71 CONECT 53 52 171 CONECT 54 52 55 CONECT 55 54 56 73 172 CONECT 56 55 57 173 174 CONECT 57 56 58 71 175 CONECT 58 57 59 CONECT 59 58 60 69 176 CONECT 60 59 61 CONECT 61 60 62 63 177 CONECT 62 61 178 179 180 CONECT 63 61 64 65 181 CONECT 64 63 182 CONECT 65 63 66 69 183 CONECT 66 65 67 68 CONECT 67 66 184 185 186 CONECT 68 66 187 188 189 CONECT 69 65 70 59 190 CONECT 70 69 191 CONECT 71 57 72 52 192 CONECT 72 71 193 194 195 CONECT 73 55 74 75 196 CONECT 74 73 197 198 199 CONECT 75 73 76 77 200 CONECT 76 75 201 CONECT 77 75 78 79 CONECT 78 77 202 203 204 CONECT 79 77 80 205 CONECT 80 79 81 206 CONECT 81 80 82 207 CONECT 82 81 83 208 209 CONECT 83 82 84 85 210 CONECT 84 83 211 CONECT 85 83 86 87 212 CONECT 86 85 213 214 215 CONECT 87 85 88 89 216 CONECT 88 87 217 CONECT 89 87 90 218 219 CONECT 90 89 91 220 221 CONECT 91 90 92 222 223 CONECT 92 91 93 94 224 CONECT 93 92 225 CONECT 94 92 95 226 227 CONECT 95 94 96 2 228 CONECT 96 95 229 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 3 CONECT 101 4 CONECT 102 5 CONECT 103 5 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 7 CONECT 108 8 CONECT 109 8 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 11 CONECT 116 11 CONECT 117 12 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 16 CONECT 122 16 CONECT 123 17 CONECT 124 17 CONECT 125 18 CONECT 126 19 CONECT 127 20 CONECT 128 20 CONECT 129 21 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 24 CONECT 134 25 CONECT 135 26 CONECT 136 27 CONECT 137 27 CONECT 138 27 CONECT 139 28 CONECT 140 28 CONECT 141 29 CONECT 142 29 CONECT 143 30 CONECT 144 31 CONECT 145 32 CONECT 146 33 CONECT 147 33 CONECT 148 33 CONECT 149 34 CONECT 150 35 CONECT 151 36 CONECT 152 36 CONECT 153 37 CONECT 154 37 CONECT 155 38 CONECT 156 38 CONECT 157 39 CONECT 158 40 CONECT 159 41 CONECT 160 41 CONECT 161 42 CONECT 162 43 CONECT 163 44 CONECT 164 45 CONECT 165 46 CONECT 166 47 CONECT 167 47 CONECT 168 47 CONECT 169 51 CONECT 170 51 CONECT 171 53 CONECT 172 55 CONECT 173 56 CONECT 174 56 CONECT 175 57 CONECT 176 59 CONECT 177 61 CONECT 178 62 CONECT 179 62 CONECT 180 62 CONECT 181 63 CONECT 182 64 CONECT 183 65 CONECT 184 67 CONECT 185 67 CONECT 186 67 CONECT 187 68 CONECT 188 68 CONECT 189 68 CONECT 190 69 CONECT 191 70 CONECT 192 71 CONECT 193 72 CONECT 194 72 CONECT 195 72 CONECT 196 73 CONECT 197 74 CONECT 198 74 CONECT 199 74 CONECT 200 75 CONECT 201 76 CONECT 202 78 CONECT 203 78 CONECT 204 78 CONECT 205 79 CONECT 206 80 CONECT 207 81 CONECT 208 82 CONECT 209 82 CONECT 210 83 CONECT 211 84 CONECT 212 85 CONECT 213 86 CONECT 214 86 CONECT 215 86 CONECT 216 87 CONECT 217 88 CONECT 218 89 CONECT 219 89 CONECT 220 90 CONECT 221 90 CONECT 222 91 CONECT 223 91 CONECT 224 92 CONECT 225 93 CONECT 226 94 CONECT 227 94 CONECT 228 95 CONECT 229 96 MASTER 0 0 0 0 0 0 0 0 229 0 462 0 END SMILES for NP0009872 (Stambomycin B)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])C(=O)O[C@]([H])(\C([H])=C([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])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([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])(O[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(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])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009872 (Stambomycin B)InChI=1S/C73H133NO22/c1-41(2)20-14-16-22-51-34-44(5)63(86)37-53(76)24-19-27-58(81)46(7)57(80)25-17-15-21-43(4)68(88)48(9)64-39-65(95-72-71(91)67(74(12)13)69(89)50(11)94-72)49(10)73(92,96-64)40-66(87)93-45(6)29-30-54(77)35-52(75)23-18-26-59(82)47(8)60(83)32-28-42(3)62(85)38-56(79)36-55(78)31-33-61(84)70(51)90/h15,17,21,29-30,34,41-42,45-65,67-72,75-86,88-92H,14,16,18-20,22-28,31-33,35-40H2,1-13H3/b17-15-,30-29-,43-21-,44-34-/t42-,45-,46+,47-,48-,49-,50+,51-,52+,53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65+,67-,68+,69+,70+,71+,72-,73-/m0/s1 3D Structure for NP0009872 (Stambomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H133NO22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1376.8520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1375.93192 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCC1C=C(C)C(O)CC(O)CCCC(O)C(C)C(O)CC=CC=C(C)C(O)C(C)C2CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]([C@H]3O)N(C)C)C(C)C(O)(CC(=O)OC(C)C=CC(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(O)CCC(O)C1O)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H133NO22/c1-41(2)20-14-16-22-51-34-44(5)63(86)37-53(76)24-19-27-58(81)46(7)57(80)25-17-15-21-43(4)68(88)48(9)64-39-65(95-72-71(91)67(74(12)13)69(89)50(11)94-72)49(10)73(92,96-64)40-66(87)93-45(6)29-30-54(77)35-52(75)23-18-26-59(82)47(8)60(83)32-28-42(3)62(85)38-56(79)36-55(78)31-33-61(84)70(51)90/h15,17,21,29-30,34,41-42,45-65,67-72,75-86,88-92H,14,16,18-20,22-28,31-33,35-40H2,1-13H3/b17-15-,30-29-,43-21-,44-34-/t42?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69-,70?,71-,72+,73?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KDNCTFOFNDNJHH-ABQAGJPASA-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 | NPA020357 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445705 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102365382 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
