Showing NP-Card for Ankaraholide B (NP0005796)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:56:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005796 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ankaraholide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ankaraholide B is found in Geitlerinema. Based on a literature review very few articles have been published on (1R,3S,11S,12S,13R,15S,17S,19S,23R,25S,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005796 (Ankaraholide B)
Mrv1652307012118043D
273279 0 0 0 0 999 V2000
-0.0298 1.6452 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0481 8.1194 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 7.6940 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 6.3824 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5165 6.0279 1.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9380 6.5160 1.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0707 7.8477 1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 8.7188 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4566 9.6864 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 10.3372 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9645 11.2058 -0.6766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2035 12.0513 -1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 10.2009 -0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005796 (Ankaraholide B)
RDKit 3D
273279 0 0 0 0 0 0 0 0999 V2000
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6.1652 0.0307 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1570 -2.6396 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5523 -1.1756 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6530 -3.6072 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -3.0087 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8530 -6.7042 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -5.0446 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -5.9625 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -7.7857 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 -8.9212 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -7.4310 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -9.4208 -3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -7.6017 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -5.7862 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9575 1.6449 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4577 -1.2454 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5712 0.5738 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.3181 -0.8096 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5788 1.8751 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1116 3.9840 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 5.0183 0.7156 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
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6 7 1 0
7 8 2 0
8 9 1 0
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69 82 1 0
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109111 1 0
111112 1 0
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116117 1 0
67118 1 0
9119 1 0
116 3 1 0
119 5 1 0
21 13 1 0
50 42 1 0
118 63 1 0
79 71 1 0
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3123 1 1
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10132 1 0
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20141 1 0
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35158 1 0
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41169 1 0
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42171 1 1
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62200 1 0
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112265 1 0
113266 1 0
113267 1 0
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115269 1 0
116270 1 1
117271 1 0
117272 1 0
117273 1 0
M END
3D SDF for NP0005796 (Ankaraholide B)
Mrv1652307012118043D
273279 0 0 0 0 999 V2000
-0.0298 1.6452 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 2.2972 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 3.4236 0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5118 4.6868 -0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6449 5.7894 -0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6589 6.9839 -1.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0481 8.1194 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 7.6940 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 6.3824 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5165 6.0279 1.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9380 6.5160 1.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0707 7.8477 1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 8.7188 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4566 9.6864 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 10.3372 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9645 11.2058 -0.6766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2035 12.0513 -1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 10.2009 -0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2500 10.9353 -0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1898 10.5862 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 9.4472 0.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5437 10.4424 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4195 10.1897 2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8795 5.6208 1.9303 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0539 5.1921 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 4.3168 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3432 4.4413 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5225 3.2601 2.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 2.5925 2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 2.1484 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 2.5361 0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 1.3922 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 -0.0149 0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3695 -0.2495 0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1218 0.4758 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8218 -1.6406 -0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3248 -2.2198 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 -1.8391 -0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6425 -3.3215 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0259 -1.0494 -1.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5009 -1.3039 -1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1596 -0.9276 0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6479 -1.2598 0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3555 -0.0930 -0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6846 -0.4236 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9903 -0.3282 -2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3074 1.0792 0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0135 1.0050 1.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2094 0.3591 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9932 0.4208 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 -0.6792 -0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2011 -0.4935 -2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.0710 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3072 -2.7350 -1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -2.0919 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3930 -3.3310 -0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0109 -3.0355 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -4.5309 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8198 -5.8155 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8094 -6.8411 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -7.4239 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -5.9645 -1.0969 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9754 -7.1538 -1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0633 -8.0058 -2.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2601 -8.4298 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -7.4740 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 -6.2744 -2.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9864 -5.3283 -1.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3389 -5.9372 -1.5061 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2598 -6.6913 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 -8.0157 -0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5706 -8.8885 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 -9.1446 1.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5928 -10.1163 1.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0667 -11.3891 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -9.9796 0.4432 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9102 -10.4288 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4806 -11.4534 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 -8.4562 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9030 -7.9491 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 -7.4219 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -4.7196 -1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6708 -5.0054 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5869 -4.1886 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0521 -4.5482 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 -2.9635 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4141 -2.0718 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -1.5634 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -1.7267 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4253 -0.9558 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8495 0.3631 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3713 0.4156 0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1044 -0.3682 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6966 -0.2101 1.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0138 0.4640 2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2004 -0.0824 1.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5346 -0.7650 3.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5373 1.3773 1.9960 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9731 1.6505 2.2722 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9506 1.2635 1.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7402 1.9407 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8875 1.5141 -1.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3767 2.5924 -1.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2251 2.3351 -3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9881 0.8575 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4336 -0.2888 0.5890 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3508 -0.4306 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1160 -0.0797 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 1.1453 -1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6032 2.2589 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 1.7946 -1.4054 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2150 0.9175 -1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8014 2.6553 -0.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5037 2.1131 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7559 1.0599 1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 3.1439 0.9039 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2976 4.3523 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 -6.7205 -0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 5.4066 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 2.2838 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 0.8218 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 1.1446 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 3.5135 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 5.1007 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 4.5581 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 6.1583 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 6.8044 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 7.3197 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 9.1478 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 8.2975 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 6.4846 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 4.9262 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 6.4397 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 6.4076 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 8.1574 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 9.6413 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 11.0316 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 11.7534 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3617 12.1360 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1669 9.5243 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7192 10.8463 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3473 9.5000 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1540 11.0942 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5068 8.7321 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4799 10.2144 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2071 9.1716 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 10.9077 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 6.2442 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 4.7587 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1605 5.6249 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6337 5.4671 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0534 4.1151 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5156 3.8040 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1626 2.9752 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8317 2.3779 3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6560 -0.3531 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6674 0.3288 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2932 1.5445 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -0.0256 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3902 0.5290 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 -2.3526 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 -1.7982 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7732 -1.6658 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8450 -3.4616 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4258 -3.7139 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7062 -3.8832 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 0.0259 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6885 -1.4262 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6576 -2.3827 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9712 -0.7694 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7782 -1.5175 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0994 -1.5972 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7397 -2.1109 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8301 0.1763 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8333 0.6852 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0480 -0.6237 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3425 -1.0039 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4338 2.0558 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1767 1.0237 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6866 2.0683 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6196 -0.5516 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2752 0.0871 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9275 1.0464 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 -0.0797 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -1.4633 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 0.0307 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 0.1508 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 -2.6396 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -3.5519 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -1.1756 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -2.1527 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 -3.6072 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -3.0087 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -4.3379 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 -4.7394 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -5.7456 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -7.8420 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 -8.2665 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 -6.7042 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -5.0446 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -5.9625 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -7.7857 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 -8.9212 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -7.4310 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -9.4208 -3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -7.6017 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -5.7862 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -4.5502 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -4.7505 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -6.4077 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 -8.1329 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -9.6490 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -8.2419 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -9.8438 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 -11.7037 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 -10.4730 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 -12.3375 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 -11.7882 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8743 -11.0880 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7810 -8.3291 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 -7.0558 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 -8.1839 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 -6.5260 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -4.4470 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 -3.8566 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9931 -6.0135 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6229 -4.2759 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1213 -5.6663 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4477 -4.0440 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7706 -2.6988 -3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 -1.6791 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4677 0.8682 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7280 1.4355 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4932 -0.5178 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2937 -1.3829 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0669 0.1060 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4187 -1.2617 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8862 1.4128 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8237 -0.5206 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3301 -0.1393 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5892 -1.1448 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8816 -1.6588 3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1870 2.0621 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9803 1.6695 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0600 2.7692 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3158 1.2352 3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9575 1.6449 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8104 1.6929 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8749 3.0534 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5096 0.7530 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6023 3.1735 -3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1631 2.1814 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.5712 0.5738 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9274 -1.1226 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3181 -0.8096 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6841 0.4730 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5788 1.8751 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 2.8326 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6142 2.9752 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 2.4813 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 1.3191 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 2.7924 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1116 3.9840 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 5.0183 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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5 6 1 0 0 0 0
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59 60 1 0 0 0 0
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59 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 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
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74 75 1 0 0 0 0
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76 79 1 0 0 0 0
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80 81 1 0 0 0 0
69 82 1 0 0 0 0
82 83 1 0 0 0 0
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92 94 1 0 0 0 0
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100101 1 0 0 0 0
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102103 1 0 0 0 0
103104 1 0 0 0 0
102105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
91109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
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67118 1 0 0 0 0
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116 3 1 0 0 0 0
119 5 1 0 0 0 0
21 13 1 0 0 0 0
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6128 1 0 0 0 0
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10132 1 0 0 0 0
10133 1 0 0 0 0
11134 1 6 0 0 0
13135 1 6 0 0 0
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18140 1 6 0 0 0
20141 1 0 0 0 0
20142 1 0 0 0 0
20143 1 0 0 0 0
21144 1 1 0 0 0
23145 1 0 0 0 0
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23147 1 0 0 0 0
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25150 1 0 0 0 0
27151 1 0 0 0 0
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27153 1 0 0 0 0
28154 1 0 0 0 0
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33156 1 1 0 0 0
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35160 1 0 0 0 0
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40167 1 0 0 0 0
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41169 1 0 0 0 0
41170 1 0 0 0 0
42171 1 1 0 0 0
43172 1 0 0 0 0
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44174 1 6 0 0 0
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51184 1 1 0 0 0
52185 1 0 0 0 0
52186 1 0 0 0 0
52187 1 0 0 0 0
53188 1 1 0 0 0
54189 1 0 0 0 0
55190 1 0 0 0 0
55191 1 0 0 0 0
56192 1 6 0 0 0
57193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
59196 1 6 0 0 0
61197 1 0 0 0 0
61198 1 0 0 0 0
61199 1 0 0 0 0
62200 1 0 0 0 0
62201 1 0 0 0 0
63202 1 1 0 0 0
64203 1 0 0 0 0
64204 1 0 0 0 0
65205 1 0 0 0 0
66206 1 0 0 0 0
67207 1 6 0 0 0
68208 1 0 0 0 0
68209 1 0 0 0 0
69210 1 6 0 0 0
71211 1 6 0 0 0
73212 1 0 0 0 0
73213 1 0 0 0 0
74214 1 1 0 0 0
75215 1 0 0 0 0
76216 1 6 0 0 0
78217 1 0 0 0 0
78218 1 0 0 0 0
78219 1 0 0 0 0
79220 1 6 0 0 0
81221 1 0 0 0 0
81222 1 0 0 0 0
81223 1 0 0 0 0
82224 1 0 0 0 0
82225 1 0 0 0 0
83226 1 0 0 0 0
85227 1 0 0 0 0
85228 1 0 0 0 0
85229 1 0 0 0 0
86230 1 0 0 0 0
87231 1 0 0 0 0
91232 1 1 0 0 0
92233 1 1 0 0 0
93234 1 0 0 0 0
93235 1 0 0 0 0
93236 1 0 0 0 0
94237 1 6 0 0 0
95238 1 0 0 0 0
96239 1 6 0 0 0
97240 1 0 0 0 0
97241 1 0 0 0 0
97242 1 0 0 0 0
98243 1 0 0 0 0
98244 1 0 0 0 0
99245 1 0 0 0 0
99246 1 0 0 0 0
100247 1 1 0 0 0
101248 1 0 0 0 0
101249 1 0 0 0 0
102250 1 6 0 0 0
104251 1 0 0 0 0
104252 1 0 0 0 0
104253 1 0 0 0 0
105254 1 0 0 0 0
105255 1 0 0 0 0
106256 1 6 0 0 0
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110263 1 0 0 0 0
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114268 1 6 0 0 0
115269 1 0 0 0 0
116270 1 1 0 0 0
117271 1 0 0 0 0
117272 1 0 0 0 0
117273 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005796
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28-,37-29-,51-26-,52-27-/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1
> <INCHI_KEY>
KMBIYPMGRFQUNL-GAJUXCKKSA-N
> <FORMULA>
C91H154O28
> <MOLECULAR_WEIGHT>
1696.205
> <EXACT_MASS>
1695.062664319
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
273
> <JCHEM_AVERAGE_POLARIZABILITY>
192.74062848328336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5Z,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_LOGP>
6.690438778000003
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.509221154450913
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.980503453174883
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7581015575014574
> <JCHEM_POLAR_SURFACE_AREA>
362.12000000000006
> <JCHEM_REFRACTIVITY>
453.4051999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005796 (Ankaraholide B)
RDKit 3D
273279 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0005796 (Ankaraholide 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 -0.030 1.645 -0.577 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.216 2.297 -0.765 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.421 3.424 0.014 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.512 4.687 -0.776 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.645 5.789 -0.211 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.659 6.984 -1.149 0.00 0.00 C+0 HETATM 7 C UNK 0 0.048 8.119 -0.433 0.00 0.00 C+0 HETATM 8 C UNK 0 0.911 7.694 0.497 0.00 0.00 C+0 HETATM 9 C UNK 0 1.565 6.382 0.258 0.00 0.00 C+0 HETATM 10 C UNK 0 2.517 6.028 1.377 0.00 0.00 C+0 HETATM 11 C UNK 0 3.938 6.516 1.134 0.00 0.00 C+0 HETATM 12 O UNK 0 4.071 7.848 1.527 0.00 0.00 O+0 HETATM 13 C UNK 0 4.429 8.719 0.537 0.00 0.00 C+0 HETATM 14 O UNK 0 3.457 9.686 0.278 0.00 0.00 O+0 HETATM 15 C UNK 0 3.718 10.337 -0.904 0.00 0.00 C+0 HETATM 16 C UNK 0 4.965 11.206 -0.677 0.00 0.00 C+0 HETATM 17 O UNK 0 5.204 12.051 -1.733 0.00 0.00 O+0 HETATM 18 C UNK 0 6.096 10.201 -0.461 0.00 0.00 C+0 HETATM 19 O UNK 0 7.250 10.935 -0.236 0.00 0.00 O+0 HETATM 20 C UNK 0 8.190 10.586 -1.222 0.00 0.00 C+0 HETATM 21 C UNK 0 5.737 9.447 0.802 0.00 0.00 C+0 HETATM 22 O UNK 0 5.544 10.442 1.784 0.00 0.00 O+0 HETATM 23 C UNK 0 6.420 10.190 2.827 0.00 0.00 C+0 HETATM 24 C UNK 0 4.880 5.621 1.930 0.00 0.00 C+0 HETATM 25 C UNK 0 6.054 5.192 1.120 0.00 0.00 C+0 HETATM 26 C UNK 0 6.929 4.317 1.586 0.00 0.00 C+0 HETATM 27 C UNK 0 8.343 4.441 1.162 0.00 0.00 C+0 HETATM 28 C UNK 0 6.523 3.260 2.502 0.00 0.00 C+0 HETATM 29 C UNK 0 5.390 2.592 2.361 0.00 0.00 C+0 HETATM 30 C UNK 0 4.862 2.148 1.067 0.00 0.00 C+0 HETATM 31 O UNK 0 3.645 2.536 0.807 0.00 0.00 O+0 HETATM 32 O UNK 0 5.626 1.392 0.244 0.00 0.00 O+0 HETATM 33 C UNK 0 5.906 -0.015 0.324 0.00 0.00 C+0 HETATM 34 C UNK 0 7.370 -0.250 0.181 0.00 0.00 C+0 HETATM 35 C UNK 0 8.122 0.476 1.279 0.00 0.00 C+0 HETATM 36 C UNK 0 7.822 -1.641 -0.054 0.00 0.00 C+0 HETATM 37 O UNK 0 7.325 -2.220 -1.218 0.00 0.00 O+0 HETATM 38 C UNK 0 9.322 -1.839 -0.073 0.00 0.00 C+0 HETATM 39 C UNK 0 9.643 -3.321 -0.344 0.00 0.00 C+0 HETATM 40 C UNK 0 10.026 -1.049 -1.141 0.00 0.00 C+0 HETATM 41 C UNK 0 11.501 -1.304 -1.083 0.00 0.00 C+0 HETATM 42 C UNK 0 12.160 -0.928 0.208 0.00 0.00 C+0 HETATM 43 C UNK 0 13.648 -1.260 0.064 0.00 0.00 C+0 HETATM 44 C UNK 0 14.355 -0.093 -0.561 0.00 0.00 C+0 HETATM 45 O UNK 0 15.685 -0.424 -0.815 0.00 0.00 O+0 HETATM 46 C UNK 0 15.990 -0.328 -2.180 0.00 0.00 C+0 HETATM 47 C UNK 0 14.307 1.079 0.396 0.00 0.00 C+0 HETATM 48 C UNK 0 13.014 1.005 1.165 0.00 0.00 C+0 HETATM 49 C UNK 0 13.209 0.359 2.504 0.00 0.00 C+0 HETATM 50 O UNK 0 11.993 0.421 0.412 0.00 0.00 O+0 HETATM 51 C UNK 0 4.951 -0.679 -0.581 0.00 0.00 C+0 HETATM 52 C UNK 0 5.201 -0.494 -2.059 0.00 0.00 C+0 HETATM 53 C UNK 0 4.500 -2.071 -0.215 0.00 0.00 C+0 HETATM 54 O UNK 0 4.307 -2.735 -1.456 0.00 0.00 O+0 HETATM 55 C UNK 0 3.121 -2.092 0.440 0.00 0.00 C+0 HETATM 56 C UNK 0 2.393 -3.331 -0.032 0.00 0.00 C+0 HETATM 57 O UNK 0 1.011 -3.035 0.019 0.00 0.00 O+0 HETATM 58 C UNK 0 2.600 -4.531 0.836 0.00 0.00 C+0 HETATM 59 C UNK 0 2.820 -5.816 0.050 0.00 0.00 C+0 HETATM 60 O UNK 0 2.809 -6.841 0.956 0.00 0.00 O+0 HETATM 61 C UNK 0 4.070 -7.424 1.020 0.00 0.00 C+0 HETATM 62 C UNK 0 1.875 -5.965 -1.097 0.00 0.00 C+0 HETATM 63 C UNK 0 0.975 -7.154 -1.047 0.00 0.00 C+0 HETATM 64 C UNK 0 1.063 -8.006 -2.295 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.260 -8.430 -2.817 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.219 -7.474 -2.853 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.879 -6.274 -2.032 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.986 -5.328 -1.881 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.339 -5.937 -1.506 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.260 -6.691 -0.376 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.626 -8.016 -0.497 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.571 -8.889 -0.292 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.486 -9.145 1.089 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.593 -10.116 1.486 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.067 -11.389 1.475 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.726 -9.980 0.443 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.910 -10.429 0.968 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.481 -11.453 0.207 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.826 -8.456 0.245 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.903 -7.949 1.540 0.00 0.00 O+0 HETATM 81 C UNK 0 -6.130 -7.422 1.856 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.238 -4.720 -1.222 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.671 -5.005 -1.361 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.587 -4.189 -1.806 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.052 -4.548 -1.650 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.271 -2.963 -2.456 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.414 -2.072 -2.007 0.00 0.00 C+0 HETATM 88 C UNK 0 -5.349 -1.563 -0.643 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.196 -1.727 -0.060 0.00 0.00 O+0 HETATM 90 O UNK 0 -6.425 -0.956 -0.024 0.00 0.00 O+0 HETATM 91 C UNK 0 -6.849 0.363 -0.056 0.00 0.00 C+0 HETATM 92 C UNK 0 -8.371 0.416 0.204 0.00 0.00 C+0 HETATM 93 C UNK 0 -9.104 -0.368 -0.859 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.697 -0.210 1.536 0.00 0.00 C+0 HETATM 95 O UNK 0 -8.014 0.464 2.572 0.00 0.00 O+0 HETATM 96 C UNK 0 -10.200 -0.082 1.790 0.00 0.00 C+0 HETATM 97 C UNK 0 -10.535 -0.765 3.118 0.00 0.00 C+0 HETATM 98 C UNK 0 -10.537 1.377 1.996 0.00 0.00 C+0 HETATM 99 C UNK 0 -11.973 1.651 2.272 0.00 0.00 C+0 HETATM 100 C UNK 0 -12.951 1.264 1.229 0.00 0.00 C+0 HETATM 101 C UNK 0 -12.740 1.941 -0.096 0.00 0.00 C+0 HETATM 102 C UNK 0 -13.887 1.514 -1.013 0.00 0.00 C+0 HETATM 103 O UNK 0 -14.377 2.592 -1.730 0.00 0.00 O+0 HETATM 104 C UNK 0 -14.225 2.335 -3.084 0.00 0.00 C+0 HETATM 105 C UNK 0 -14.988 0.858 -0.221 0.00 0.00 C+0 HETATM 106 C UNK 0 -14.434 -0.289 0.589 0.00 0.00 C+0 HETATM 107 C UNK 0 -15.351 -0.431 1.801 0.00 0.00 C+0 HETATM 108 O UNK 0 -13.116 -0.080 1.008 0.00 0.00 O+0 HETATM 109 C UNK 0 -6.568 1.145 -1.280 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.603 2.259 -1.508 0.00 0.00 C+0 HETATM 111 C UNK 0 -5.229 1.795 -1.405 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.215 0.918 -1.802 0.00 0.00 O+0 HETATM 113 C UNK 0 -4.801 2.655 -0.269 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.504 2.113 0.296 0.00 0.00 C+0 HETATM 115 O UNK 0 -3.756 1.060 1.196 0.00 0.00 O+0 HETATM 116 C UNK 0 -2.607 3.144 0.904 0.00 0.00 C+0 HETATM 117 C UNK 0 -3.298 4.352 1.433 0.00 0.00 C+0 HETATM 118 O UNK 0 -0.337 -6.721 -0.825 0.00 0.00 O+0 HETATM 119 O UNK 0 0.612 5.407 0.151 0.00 0.00 O+0 HETATM 120 H UNK 0 0.875 2.284 -0.790 0.00 0.00 H+0 HETATM 121 H UNK 0 0.018 0.822 -1.325 0.00 0.00 H+0 HETATM 122 H UNK 0 0.050 1.145 0.419 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.484 3.514 0.641 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.534 5.101 -0.884 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.159 4.558 -1.834 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.154 6.158 0.726 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.060 6.804 -2.061 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.687 7.320 -1.331 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.118 9.148 -0.638 0.00 0.00 H+0 HETATM 130 H UNK 0 1.108 8.297 1.375 0.00 0.00 H+0 HETATM 131 H UNK 0 2.185 6.485 -0.661 0.00 0.00 H+0 HETATM 132 H UNK 0 2.487 4.926 1.501 0.00 0.00 H+0 HETATM 133 H UNK 0 2.144 6.440 2.361 0.00 0.00 H+0 HETATM 134 H UNK 0 4.143 6.408 0.053 0.00 0.00 H+0 HETATM 135 H UNK 0 4.556 8.157 -0.408 0.00 0.00 H+0 HETATM 136 H UNK 0 3.936 9.641 -1.726 0.00 0.00 H+0 HETATM 137 H UNK 0 2.902 11.032 -1.168 0.00 0.00 H+0 HETATM 138 H UNK 0 4.804 11.753 0.261 0.00 0.00 H+0 HETATM 139 H UNK 0 4.362 12.136 -2.261 0.00 0.00 H+0 HETATM 140 H UNK 0 6.167 9.524 -1.328 0.00 0.00 H+0 HETATM 141 H UNK 0 7.719 10.846 -2.197 0.00 0.00 H+0 HETATM 142 H UNK 0 8.347 9.500 -1.228 0.00 0.00 H+0 HETATM 143 H UNK 0 9.154 11.094 -1.073 0.00 0.00 H+0 HETATM 144 H UNK 0 6.507 8.732 1.092 0.00 0.00 H+0 HETATM 145 H UNK 0 7.480 10.214 2.489 0.00 0.00 H+0 HETATM 146 H UNK 0 6.207 9.172 3.224 0.00 0.00 H+0 HETATM 147 H UNK 0 6.291 10.908 3.660 0.00 0.00 H+0 HETATM 148 H UNK 0 5.265 6.244 2.763 0.00 0.00 H+0 HETATM 149 H UNK 0 4.291 4.759 2.283 0.00 0.00 H+0 HETATM 150 H UNK 0 6.160 5.625 0.135 0.00 0.00 H+0 HETATM 151 H UNK 0 8.634 5.467 0.859 0.00 0.00 H+0 HETATM 152 H UNK 0 9.053 4.115 1.952 0.00 0.00 H+0 HETATM 153 H UNK 0 8.516 3.804 0.264 0.00 0.00 H+0 HETATM 154 H UNK 0 7.163 2.975 3.355 0.00 0.00 H+0 HETATM 155 H UNK 0 4.832 2.378 3.290 0.00 0.00 H+0 HETATM 156 H UNK 0 5.656 -0.353 1.367 0.00 0.00 H+0 HETATM 157 H UNK 0 7.667 0.329 -0.752 0.00 0.00 H+0 HETATM 158 H UNK 0 8.293 1.545 1.017 0.00 0.00 H+0 HETATM 159 H UNK 0 8.990 -0.026 1.675 0.00 0.00 H+0 HETATM 160 H UNK 0 7.390 0.529 2.143 0.00 0.00 H+0 HETATM 161 H UNK 0 7.485 -2.353 0.750 0.00 0.00 H+0 HETATM 162 H UNK 0 7.748 -1.798 -1.994 0.00 0.00 H+0 HETATM 163 H UNK 0 9.773 -1.666 0.930 0.00 0.00 H+0 HETATM 164 H UNK 0 9.845 -3.462 -1.435 0.00 0.00 H+0 HETATM 165 H UNK 0 10.426 -3.714 0.300 0.00 0.00 H+0 HETATM 166 H UNK 0 8.706 -3.883 -0.148 0.00 0.00 H+0 HETATM 167 H UNK 0 9.772 0.026 -1.121 0.00 0.00 H+0 HETATM 168 H UNK 0 9.688 -1.426 -2.137 0.00 0.00 H+0 HETATM 169 H UNK 0 11.658 -2.383 -1.301 0.00 0.00 H+0 HETATM 170 H UNK 0 11.971 -0.769 -1.944 0.00 0.00 H+0 HETATM 171 H UNK 0 11.778 -1.518 1.055 0.00 0.00 H+0 HETATM 172 H UNK 0 14.099 -1.597 0.996 0.00 0.00 H+0 HETATM 173 H UNK 0 13.740 -2.111 -0.656 0.00 0.00 H+0 HETATM 174 H UNK 0 13.830 0.176 -1.489 0.00 0.00 H+0 HETATM 175 H UNK 0 15.833 0.685 -2.562 0.00 0.00 H+0 HETATM 176 H UNK 0 17.048 -0.624 -2.303 0.00 0.00 H+0 HETATM 177 H UNK 0 15.342 -1.004 -2.775 0.00 0.00 H+0 HETATM 178 H UNK 0 14.434 2.056 -0.129 0.00 0.00 H+0 HETATM 179 H UNK 0 15.177 1.024 1.096 0.00 0.00 H+0 HETATM 180 H UNK 0 12.687 2.068 1.356 0.00 0.00 H+0 HETATM 181 H UNK 0 12.620 -0.552 2.640 0.00 0.00 H+0 HETATM 182 H UNK 0 14.275 0.087 2.693 0.00 0.00 H+0 HETATM 183 H UNK 0 12.928 1.046 3.350 0.00 0.00 H+0 HETATM 184 H UNK 0 3.980 -0.080 -0.420 0.00 0.00 H+0 HETATM 185 H UNK 0 5.117 -1.463 -2.636 0.00 0.00 H+0 HETATM 186 H UNK 0 6.165 0.031 -2.281 0.00 0.00 H+0 HETATM 187 H UNK 0 4.426 0.151 -2.567 0.00 0.00 H+0 HETATM 188 H UNK 0 5.157 -2.640 0.427 0.00 0.00 H+0 HETATM 189 H UNK 0 4.886 -3.552 -1.493 0.00 0.00 H+0 HETATM 190 H UNK 0 2.552 -1.176 0.150 0.00 0.00 H+0 HETATM 191 H UNK 0 3.271 -2.153 1.528 0.00 0.00 H+0 HETATM 192 H UNK 0 2.653 -3.607 -1.070 0.00 0.00 H+0 HETATM 193 H UNK 0 0.805 -3.009 1.006 0.00 0.00 H+0 HETATM 194 H UNK 0 3.502 -4.338 1.462 0.00 0.00 H+0 HETATM 195 H UNK 0 1.769 -4.739 1.528 0.00 0.00 H+0 HETATM 196 H UNK 0 3.850 -5.746 -0.392 0.00 0.00 H+0 HETATM 197 H UNK 0 4.418 -7.842 0.062 0.00 0.00 H+0 HETATM 198 H UNK 0 4.028 -8.267 1.752 0.00 0.00 H+0 HETATM 199 H UNK 0 4.853 -6.704 1.341 0.00 0.00 H+0 HETATM 200 H UNK 0 1.234 -5.045 -1.111 0.00 0.00 H+0 HETATM 201 H UNK 0 2.383 -5.963 -2.091 0.00 0.00 H+0 HETATM 202 H UNK 0 1.260 -7.786 -0.187 0.00 0.00 H+0 HETATM 203 H UNK 0 1.671 -8.921 -2.153 0.00 0.00 H+0 HETATM 204 H UNK 0 1.602 -7.431 -3.100 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.450 -9.421 -3.143 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.113 -7.602 -3.419 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.002 -5.786 -2.564 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.687 -4.550 -1.140 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.093 -4.750 -2.849 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.708 -6.408 -2.410 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.890 -8.133 -1.601 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.522 -9.649 1.267 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.605 -8.242 1.680 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.938 -9.844 2.482 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.810 -11.704 2.393 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.392 -10.473 -0.480 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.830 -12.338 0.122 0.00 0.00 H+0 HETATM 218 H UNK 0 -7.399 -11.788 0.768 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.874 -11.088 -0.762 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.781 -8.329 -0.310 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.058 -7.056 2.915 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.939 -8.184 1.831 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.346 -6.526 1.253 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.103 -4.447 -0.127 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.860 -3.857 -1.769 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.993 -6.013 -1.054 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.623 -4.276 -2.559 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.121 -5.666 -1.521 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.448 -4.044 -0.771 0.00 0.00 H+0 HETATM 230 H UNK 0 -6.771 -2.699 -3.416 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.676 -1.679 -2.746 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.468 0.868 0.886 0.00 0.00 H+0 HETATM 233 H UNK 0 -8.728 1.436 0.198 0.00 0.00 H+0 HETATM 234 H UNK 0 -8.493 -0.518 -1.772 0.00 0.00 H+0 HETATM 235 H UNK 0 -9.294 -1.383 -0.455 0.00 0.00 H+0 HETATM 236 H UNK 0 -10.067 0.106 -1.044 0.00 0.00 H+0 HETATM 237 H UNK 0 -8.419 -1.262 1.538 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.886 1.413 2.328 0.00 0.00 H+0 HETATM 239 H UNK 0 -10.824 -0.521 1.021 0.00 0.00 H+0 HETATM 240 H UNK 0 -10.330 -0.139 3.983 0.00 0.00 H+0 HETATM 241 H UNK 0 -11.589 -1.145 3.112 0.00 0.00 H+0 HETATM 242 H UNK 0 -9.882 -1.659 3.167 0.00 0.00 H+0 HETATM 243 H UNK 0 -10.187 2.062 1.233 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.980 1.670 2.937 0.00 0.00 H+0 HETATM 245 H UNK 0 -12.060 2.769 2.399 0.00 0.00 H+0 HETATM 246 H UNK 0 -12.316 1.235 3.242 0.00 0.00 H+0 HETATM 247 H UNK 0 -13.957 1.645 1.591 0.00 0.00 H+0 HETATM 248 H UNK 0 -11.810 1.693 -0.606 0.00 0.00 H+0 HETATM 249 H UNK 0 -12.875 3.053 0.034 0.00 0.00 H+0 HETATM 250 H UNK 0 -13.510 0.753 -1.720 0.00 0.00 H+0 HETATM 251 H UNK 0 -14.602 3.174 -3.712 0.00 0.00 H+0 HETATM 252 H UNK 0 -13.163 2.181 -3.362 0.00 0.00 H+0 HETATM 253 H UNK 0 -14.761 1.414 -3.365 0.00 0.00 H+0 HETATM 254 H UNK 0 -15.577 1.578 0.376 0.00 0.00 H+0 HETATM 255 H UNK 0 -15.703 0.417 -0.953 0.00 0.00 H+0 HETATM 256 H UNK 0 -14.458 -1.245 0.018 0.00 0.00 H+0 HETATM 257 H UNK 0 -15.571 0.574 2.240 0.00 0.00 H+0 HETATM 258 H UNK 0 -14.927 -1.123 2.534 0.00 0.00 H+0 HETATM 259 H UNK 0 -16.318 -0.810 1.420 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.684 0.473 -2.156 0.00 0.00 H+0 HETATM 261 H UNK 0 -8.579 1.875 -1.806 0.00 0.00 H+0 HETATM 262 H UNK 0 -7.200 2.833 -2.387 0.00 0.00 H+0 HETATM 263 H UNK 0 -7.614 2.975 -0.672 0.00 0.00 H+0 HETATM 264 H UNK 0 -5.330 2.481 -2.307 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.599 1.319 -2.473 0.00 0.00 H+0 HETATM 266 H UNK 0 -5.572 2.792 0.514 0.00 0.00 H+0 HETATM 267 H UNK 0 -4.553 3.707 -0.603 0.00 0.00 H+0 HETATM 268 H UNK 0 -2.971 1.636 -0.550 0.00 0.00 H+0 HETATM 269 H UNK 0 -3.902 1.410 2.112 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.153 2.642 1.820 0.00 0.00 H+0 HETATM 271 H UNK 0 -2.579 4.859 2.138 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.112 3.984 2.103 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.761 5.018 0.716 0.00 0.00 H+0 CONECT 1 2 120 121 122 CONECT 2 1 3 CONECT 3 2 4 116 123 CONECT 4 3 5 124 125 CONECT 5 4 6 119 126 CONECT 6 5 7 127 128 CONECT 7 6 8 129 CONECT 8 7 9 130 CONECT 9 8 10 119 131 CONECT 10 9 11 132 133 CONECT 11 10 12 24 134 CONECT 12 11 13 CONECT 13 12 14 21 135 CONECT 14 13 15 CONECT 15 14 16 136 137 CONECT 16 15 17 18 138 CONECT 17 16 139 CONECT 18 16 19 21 140 CONECT 19 18 20 CONECT 20 19 141 142 143 CONECT 21 18 22 13 144 CONECT 22 21 23 CONECT 23 22 145 146 147 CONECT 24 11 25 148 149 CONECT 25 24 26 150 CONECT 26 25 27 28 CONECT 27 26 151 152 153 CONECT 28 26 29 154 CONECT 29 28 30 155 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 51 156 CONECT 34 33 35 36 157 CONECT 35 34 158 159 160 CONECT 36 34 37 38 161 CONECT 37 36 162 CONECT 38 36 39 40 163 CONECT 39 38 164 165 166 CONECT 40 38 41 167 168 CONECT 41 40 42 169 170 CONECT 42 41 43 50 171 CONECT 43 42 44 172 173 CONECT 44 43 45 47 174 CONECT 45 44 46 CONECT 46 45 175 176 177 CONECT 47 44 48 178 179 CONECT 48 47 49 50 180 CONECT 49 48 181 182 183 CONECT 50 48 42 CONECT 51 33 52 53 184 CONECT 52 51 185 186 187 CONECT 53 51 54 55 188 CONECT 54 53 189 CONECT 55 53 56 190 191 CONECT 56 55 57 58 192 CONECT 57 56 193 CONECT 58 56 59 194 195 CONECT 59 58 60 62 196 CONECT 60 59 61 CONECT 61 60 197 198 199 CONECT 62 59 63 200 201 CONECT 63 62 64 118 202 CONECT 64 63 65 203 204 CONECT 65 64 66 205 CONECT 66 65 67 206 CONECT 67 66 68 118 207 CONECT 68 67 69 208 209 CONECT 69 68 70 82 210 CONECT 70 69 71 CONECT 71 70 72 79 211 CONECT 72 71 73 CONECT 73 72 74 212 213 CONECT 74 73 75 76 214 CONECT 75 74 215 CONECT 76 74 77 79 216 CONECT 77 76 78 CONECT 78 77 217 218 219 CONECT 79 76 80 71 220 CONECT 80 79 81 CONECT 81 80 221 222 223 CONECT 82 69 83 224 225 CONECT 83 82 84 226 CONECT 84 83 85 86 CONECT 85 84 227 228 229 CONECT 86 84 87 230 CONECT 87 86 88 231 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 CONECT 91 90 92 109 232 CONECT 92 91 93 94 233 CONECT 93 92 234 235 236 CONECT 94 92 95 96 237 CONECT 95 94 238 CONECT 96 94 97 98 239 CONECT 97 96 240 241 242 CONECT 98 96 99 243 244 CONECT 99 98 100 245 246 CONECT 100 99 101 108 247 CONECT 101 100 102 248 249 CONECT 102 101 103 105 250 CONECT 103 102 104 CONECT 104 103 251 252 253 CONECT 105 102 106 254 255 CONECT 106 105 107 108 256 CONECT 107 106 257 258 259 CONECT 108 106 100 CONECT 109 91 110 111 260 CONECT 110 109 261 262 263 CONECT 111 109 112 113 264 CONECT 112 111 265 CONECT 113 111 114 266 267 CONECT 114 113 115 116 268 CONECT 115 114 269 CONECT 116 114 117 3 270 CONECT 117 116 271 272 273 CONECT 118 67 63 CONECT 119 9 5 CONECT 120 1 CONECT 121 1 CONECT 122 1 CONECT 123 3 CONECT 124 4 CONECT 125 4 CONECT 126 5 CONECT 127 6 CONECT 128 6 CONECT 129 7 CONECT 130 8 CONECT 131 9 CONECT 132 10 CONECT 133 10 CONECT 134 11 CONECT 135 13 CONECT 136 15 CONECT 137 15 CONECT 138 16 CONECT 139 17 CONECT 140 18 CONECT 141 20 CONECT 142 20 CONECT 143 20 CONECT 144 21 CONECT 145 23 CONECT 146 23 CONECT 147 23 CONECT 148 24 CONECT 149 24 CONECT 150 25 CONECT 151 27 CONECT 152 27 CONECT 153 27 CONECT 154 28 CONECT 155 29 CONECT 156 33 CONECT 157 34 CONECT 158 35 CONECT 159 35 CONECT 160 35 CONECT 161 36 CONECT 162 37 CONECT 163 38 CONECT 164 39 CONECT 165 39 CONECT 166 39 CONECT 167 40 CONECT 168 40 CONECT 169 41 CONECT 170 41 CONECT 171 42 CONECT 172 43 CONECT 173 43 CONECT 174 44 CONECT 175 46 CONECT 176 46 CONECT 177 46 CONECT 178 47 CONECT 179 47 CONECT 180 48 CONECT 181 49 CONECT 182 49 CONECT 183 49 CONECT 184 51 CONECT 185 52 CONECT 186 52 CONECT 187 52 CONECT 188 53 CONECT 189 54 CONECT 190 55 CONECT 191 55 CONECT 192 56 CONECT 193 57 CONECT 194 58 CONECT 195 58 CONECT 196 59 CONECT 197 61 CONECT 198 61 CONECT 199 61 CONECT 200 62 CONECT 201 62 CONECT 202 63 CONECT 203 64 CONECT 204 64 CONECT 205 65 CONECT 206 66 CONECT 207 67 CONECT 208 68 CONECT 209 68 CONECT 210 69 CONECT 211 71 CONECT 212 73 CONECT 213 73 CONECT 214 74 CONECT 215 75 CONECT 216 76 CONECT 217 78 CONECT 218 78 CONECT 219 78 CONECT 220 79 CONECT 221 81 CONECT 222 81 CONECT 223 81 CONECT 224 82 CONECT 225 82 CONECT 226 83 CONECT 227 85 CONECT 228 85 CONECT 229 85 CONECT 230 86 CONECT 231 87 CONECT 232 91 CONECT 233 92 CONECT 234 93 CONECT 235 93 CONECT 236 93 CONECT 237 94 CONECT 238 95 CONECT 239 96 CONECT 240 97 CONECT 241 97 CONECT 242 97 CONECT 243 98 CONECT 244 98 CONECT 245 99 CONECT 246 99 CONECT 247 100 CONECT 248 101 CONECT 249 101 CONECT 250 102 CONECT 251 104 CONECT 252 104 CONECT 253 104 CONECT 254 105 CONECT 255 105 CONECT 256 106 CONECT 257 107 CONECT 258 107 CONECT 259 107 CONECT 260 109 CONECT 261 110 CONECT 262 110 CONECT 263 110 CONECT 264 111 CONECT 265 112 CONECT 266 113 CONECT 267 113 CONECT 268 114 CONECT 269 115 CONECT 270 116 CONECT 271 117 CONECT 272 117 CONECT 273 117 MASTER 0 0 0 0 0 0 0 0 273 0 558 0 END SMILES for NP0005796 (Ankaraholide B)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H] INCHI for NP0005796 (Ankaraholide B)InChI=1S/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28-,37-29-,51-26-,52-27-/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1 3D Structure for NP0005796 (Ankaraholide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C91H154O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1696.2050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1695.06266 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5Z,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5Z,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C=CC(C)=CC[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@H](OC)C(C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)C=CC(C)=CC[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@@H](C[C@@H](O)C[C@@H](O)[C@@H]2C)OC)O[C@H]2OC[C@H](O)[C@@H](OC)[C@H]2OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@@H](C[C@H](C)O2)OC)O[C@H]2OC[C@H](O)[C@@H](OC)[C@H]2OC)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28-,37-29-,51-26-,52-27-/t53-,54-,55-,56-,57?,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KMBIYPMGRFQUNL-GAJUXCKKSA-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 | NPA027367 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
