Showing NP-Card for eryngioside B (NP0037603)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:29:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | eryngioside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | eryngioside B is found in Eryngium yuccifolium. eryngioside B was first documented in 2008 (Zhang, Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037603 (eryngioside B)
Mrv1652306202122293D
168176 0 0 0 0 999 V2000
1.1333 1.0717 -7.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 1.2847 -6.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6244 2.2261 -5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -0.0811 -5.6023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2052 -0.1063 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1659 -1.4580 -3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -2.5123 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -3.7846 -3.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4058 -3.6464 -1.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7843 -4.8785 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4435 -6.2310 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -4.8848 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8737 -3.7022 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8384 -3.0641 1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5020 -2.2562 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.8489 1.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2055 -0.5237 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.8547 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8824 1.0632 -0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 0.2544 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.7405 1.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5025 3.1373 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 1.4680 2.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3955 2.2323 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -0.0328 3.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6540 -0.2964 4.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.0207 5.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8319 -0.9384 5.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.1655 7.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0997 -2.5454 7.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6110 -2.7259 8.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -0.0202 8.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8700 1.1678 8.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 0.2454 7.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 -0.5955 8.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.0372 6.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 0.9244 5.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 0.3315 4.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4398 1.1890 3.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 0.6424 2.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3082 1.5761 1.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2112 1.1202 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 0.4274 3.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3927 1.6648 3.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -0.4118 4.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9495 -0.4531 5.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.1584 5.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5361 -0.7224 6.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -4.1119 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0010 -3.4278 2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -5.1550 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -4.8509 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3933 -4.4184 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5546 -3.0625 -0.1474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0384 -3.0362 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0408 -3.8795 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -1.5096 -2.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2026 -0.5784 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -0.9420 -2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4491 0.4212 -3.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0444 1.4005 -2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.4281 -4.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4238 -0.5041 -5.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7369 -0.0073 -5.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.8837 -5.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9451 2.7775 -4.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 4.0796 -4.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 4.4134 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 4.6918 -2.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 3.4883 -1.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4875 3.8331 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 5.2396 -3.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 6.0199 -2.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 6.0594 -4.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0313 6.7034 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 5.1480 -4.9106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8183 5.9676 -5.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.9043 -6.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4715 0.4032 -8.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.0215 -8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 0.6253 -7.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 2.3397 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 1.8385 -5.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 3.2214 -6.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -0.8465 -6.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -0.3719 -5.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 0.5997 -3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -2.4775 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -4.6009 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -4.0153 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -2.8575 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -6.3501 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -7.0718 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -6.3614 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -5.8166 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -4.9215 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -4.0229 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -2.9338 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.4104 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.6384 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.0633 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.7632 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 2.1042 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -0.6499 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 1.5294 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 3.3128 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.8636 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 3.1172 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -0.3792 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.0267 5.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.2289 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -2.7373 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.3267 7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.2195 9.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -0.2553 9.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 1.8263 8.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 1.2793 7.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.5002 7.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -1.0470 6.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -0.6371 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -0.3327 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 1.6055 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 2.6036 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 1.3801 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -0.0754 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 2.1275 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -1.4487 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 0.4424 4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 1.1219 5.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 -0.9572 6.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -4.1357 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -2.5783 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -3.0389 3.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -4.6667 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -5.8447 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -5.7686 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -5.8956 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 -4.4037 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -5.1810 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -2.3210 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -2.7821 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -4.9504 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -3.7186 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -3.6357 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 -0.9471 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 0.4220 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9934 -1.6349 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 0.6548 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 2.1660 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -1.5262 -5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -0.5802 -6.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -0.6569 -6.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.2307 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 4.0263 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 5.4706 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 2.6989 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.0608 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 4.6147 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 4.4314 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 6.7186 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 6.8762 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 6.0179 -5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 4.6700 -5.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 6.7223 -5.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 2.9292 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.3750 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0 0 0 0
78 2 1 0 0 0 0
2 4 1 0 0 0 0
2 1 1 6 0 0 0
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9 8 1 0 0 0 0
62 63 1 6 0 0 0
55 57 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 14 1 0 0 0 0
57 58 1 1 0 0 0
14 15 1 0 0 0 0
49 50 1 1 0 0 0
10 11 1 6 0 0 0
13 12 1 0 0 0 0
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49 52 1 0 0 0 0
10 12 1 0 0 0 0
10 52 1 0 0 0 0
6 5 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 62 1 0 0 0 0
5 62 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
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62 65 1 0 0 0 0
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60 61 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
76 77 1 0 0 0 0
23 25 1 0 0 0 0
25 16 1 0 0 0 0
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38 37 1 0 0 0 0
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21 22 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
32 33 1 0 0 0 0
29 30 1 0 0 0 0
45 46 1 0 0 0 0
43 44 1 0 0 0 0
40 41 1 0 0 0 0
75164 1 0 0 0 0
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73162 1 0 0 0 0
72161 1 6 0 0 0
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70158 1 0 0 0 0
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69157 1 1 0 0 0
71160 1 0 0 0 0
24108 1 0 0 0 0
23107 1 6 0 0 0
22106 1 0 0 0 0
21105 1 1 0 0 0
16100 1 6 0 0 0
25109 1 1 0 0 0
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13 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
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9 91 1 1 0 0 0
58145 1 0 0 0 0
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50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
11 92 1 0 0 0 0
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32115 1 1 0 0 0
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30113 1 0 0 0 0
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31114 1 0 0 0 0
46128 1 0 0 0 0
45127 1 6 0 0 0
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43125 1 6 0 0 0
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47129 1 1 0 0 0
48130 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
40121 1 6 0 0 0
42124 1 0 0 0 0
M END
3D MOL for NP0037603 (eryngioside B)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
1.1333 1.0717 -7.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 1.2847 -6.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6244 2.2261 -5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -0.0811 -5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -0.1063 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1659 -1.4580 -3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -2.5123 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -3.7846 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -3.6464 -1.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7843 -4.8785 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4435 -6.2310 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -4.8848 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -3.7022 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -3.0641 1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5020 -2.2562 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.8489 1.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2055 -0.5237 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.8547 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8824 1.0632 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.2544 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.7405 1.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5025 3.1373 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 1.4680 2.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3955 2.2323 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -0.0328 3.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6540 -0.2964 4.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.0207 5.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8319 -0.9384 5.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.1655 7.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0997 -2.5454 7.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 -2.7259 8.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -0.0202 8.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8700 1.1678 8.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 0.2454 7.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 -0.5955 8.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.0372 6.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 0.9244 5.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 0.3315 4.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4398 1.1890 3.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 0.6424 2.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3082 1.5761 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 1.1202 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 0.4274 3.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3927 1.6648 3.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -0.4118 4.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9495 -0.4531 5.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.1584 5.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5361 -0.7224 6.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -4.1119 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0010 -3.4278 2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -5.1550 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -4.8509 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3933 -4.4184 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -3.0625 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 -3.0362 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0408 -3.8795 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -1.5096 -2.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2026 -0.5784 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -0.9420 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 0.4212 -3.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6581 0.4281 -4.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9451 2.7775 -4.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5012 4.4134 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 4.6918 -2.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 3.4883 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 3.8331 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 5.2396 -3.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 6.0199 -2.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 6.0594 -4.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0313 6.7034 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 5.1480 -4.9106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8183 5.9676 -5.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4715 0.4032 -8.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.0215 -8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 0.6253 -7.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 2.3397 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 1.8385 -5.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3153 0.5997 -3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2750 -4.6009 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0696 -2.8575 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7648 -7.0718 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6235 -5.8166 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -4.9215 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -4.0229 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -2.9338 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.4104 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.6384 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.0633 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.7632 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 2.1042 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -0.6499 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 1.5294 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 3.3128 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.8636 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 3.1172 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -0.3792 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.0267 5.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.2289 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -2.7373 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.3267 7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.2195 9.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -0.2553 9.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 1.8263 8.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 1.2793 7.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.5002 7.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -1.0470 6.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -0.6371 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -0.3327 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 1.6055 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8344 1.3801 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -0.0754 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 2.1275 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -1.4487 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 0.4424 4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 1.1219 5.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 -0.9572 6.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -4.1357 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -2.5783 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -3.0389 3.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -4.6667 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -5.8447 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -5.7686 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -5.8956 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 -4.4037 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -5.1810 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -2.3210 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -2.7821 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -4.9504 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -3.7186 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7891 -0.9471 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3991 5.4706 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 2.6989 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.0608 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 4.6147 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 4.4314 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 6.7186 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 6.8762 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 6.0179 -5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 4.6700 -5.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7187 2.9292 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.3750 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0
78 2 1 0
2 4 1 0
2 1 1 6
2 3 1 0
9 8 1 0
62 63 1 6
55 57 1 0
6 7 2 0
7 8 1 0
10 9 1 0
13 14 1 0
57 58 1 1
14 15 1 0
49 50 1 1
10 11 1 6
13 12 1 0
55 56 1 6
14 49 1 0
6 57 1 0
49 52 1 0
10 12 1 0
10 52 1 0
6 5 1 0
57 59 1 0
59 60 1 0
60 62 1 0
5 62 1 0
52 53 1 0
53 54 1 0
54 55 1 0
9 55 1 0
5 4 1 0
62 65 1 0
68 69 1 0
49 51 1 0
69 72 1 0
63 64 1 0
72 74 1 0
60 61 1 0
65 66 1 0
67 66 1 0
76 77 1 0
23 25 1 0
25 16 1 0
16 17 1 0
17 18 1 0
18 21 1 0
34 36 1 0
36 27 1 0
27 28 1 0
28 29 1 0
29 32 1 0
32 34 1 0
27 26 1 0
36 37 1 0
21 23 1 0
30 31 1 0
16 15 1 0
25 26 1 0
19 20 1 0
70 71 1 0
74 76 1 0
76 67 1 0
45 47 1 0
47 38 1 0
38 39 1 0
39 40 1 0
40 43 1 0
43 45 1 0
38 37 1 0
47 48 1 0
67 68 1 0
41 42 1 0
74 75 1 0
69 70 1 0
72 73 1 0
23 24 1 0
21 22 1 0
18 19 1 0
34 35 1 0
32 33 1 0
29 30 1 0
45 46 1 0
43 44 1 0
40 41 1 0
75164 1 0
74163 1 1
73162 1 0
72161 1 6
67156 1 6
76165 1 6
77166 1 0
70158 1 0
70159 1 0
69157 1 1
71160 1 0
24108 1 0
23107 1 6
22106 1 0
21105 1 1
16100 1 6
25109 1 1
19102 1 0
19103 1 0
18101 1 6
20104 1 0
13 97 1 0
13 98 1 0
14 99 1 6
12 95 1 0
12 96 1 0
52137 1 1
53138 1 0
53139 1 0
54140 1 0
54141 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 1
58145 1 0
58146 1 0
58147 1 0
50131 1 0
50132 1 0
50133 1 0
11 92 1 0
11 93 1 0
11 94 1 0
56142 1 0
56143 1 0
56144 1 0
59148 1 0
59149 1 0
60150 1 6
5 87 1 1
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78167 1 0
78168 1 0
4 85 1 0
4 86 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 82 1 0
3 83 1 0
3 84 1 0
63152 1 0
63153 1 0
51134 1 0
51135 1 0
51136 1 0
64154 1 0
61151 1 0
35118 1 0
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33116 1 0
32115 1 1
27110 1 6
36119 1 1
30112 1 0
30113 1 0
29111 1 1
31114 1 0
46128 1 0
45127 1 6
44126 1 0
43125 1 6
38120 1 6
47129 1 1
48130 1 0
41122 1 0
41123 1 0
40121 1 6
42124 1 0
M END
3D SDF for NP0037603 (eryngioside B)
Mrv1652306202122293D
168176 0 0 0 0 999 V2000
1.1333 1.0717 -7.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 1.2847 -6.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6244 2.2261 -5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -0.0811 -5.6023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2052 -0.1063 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1659 -1.4580 -3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -2.5123 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -3.7846 -3.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4058 -3.6464 -1.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7843 -4.8785 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4435 -6.2310 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -4.8848 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8737 -3.7022 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8384 -3.0641 1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5020 -2.2562 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.8489 1.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2055 -0.5237 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.8547 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8824 1.0632 -0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 0.2544 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.7405 1.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5025 3.1373 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 1.4680 2.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3955 2.2323 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -0.0328 3.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6540 -0.2964 4.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.0207 5.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8319 -0.9384 5.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.1655 7.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0997 -2.5454 7.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6110 -2.7259 8.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -0.0202 8.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8700 1.1678 8.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 0.2454 7.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 -0.5955 8.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.0372 6.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 0.9244 5.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 0.3315 4.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4398 1.1890 3.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 0.6424 2.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3082 1.5761 1.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2112 1.1202 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 0.4274 3.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3927 1.6648 3.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -0.4118 4.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9495 -0.4531 5.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.1584 5.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5361 -0.7224 6.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -4.1119 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0010 -3.4278 2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -5.1550 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -4.8509 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3933 -4.4184 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5546 -3.0625 -0.1474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0384 -3.0362 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0408 -3.8795 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -1.5096 -2.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2026 -0.5784 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -0.9420 -2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4491 0.4212 -3.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0444 1.4005 -2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.4281 -4.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4238 -0.5041 -5.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7369 -0.0073 -5.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.8837 -5.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9451 2.7775 -4.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 4.0796 -4.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 4.4134 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 4.6918 -2.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 3.4883 -1.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4875 3.8331 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 5.2396 -3.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 6.0199 -2.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 6.0594 -4.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0313 6.7034 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 5.1480 -4.9106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8183 5.9676 -5.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.9043 -6.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4715 0.4032 -8.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.0215 -8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 0.6253 -7.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 2.3397 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 1.8385 -5.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 3.2214 -6.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -0.8465 -6.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -0.3719 -5.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 0.5997 -3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -2.4775 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -4.6009 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -4.0153 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -2.8575 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -6.3501 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -7.0718 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -6.3614 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -5.8166 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -4.9215 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -4.0229 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -2.9338 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.4104 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.6384 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.0633 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.7632 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 2.1042 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -0.6499 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 1.5294 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 3.3128 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.8636 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 3.1172 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -0.3792 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.0267 5.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.2289 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -2.7373 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.3267 7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.2195 9.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -0.2553 9.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 1.8263 8.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 1.2793 7.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.5002 7.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -1.0470 6.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -0.6371 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -0.3327 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 1.6055 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 2.6036 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 1.3801 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -0.0754 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 2.1275 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -1.4487 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 0.4424 4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 1.1219 5.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 -0.9572 6.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -4.1357 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -2.5783 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -3.0389 3.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -4.6667 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -5.8447 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -5.7686 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -5.8956 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 -4.4037 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -5.1810 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -2.3210 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -2.7821 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -4.9504 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -3.7186 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -3.6357 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 -0.9471 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 0.4220 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -0.4339 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -0.8608 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -1.6349 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 0.6548 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 2.1660 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -1.5262 -5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -0.5802 -6.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -0.6569 -6.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.2307 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 4.0263 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 5.4706 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 2.6989 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.0608 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 4.6147 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 4.4314 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 6.7186 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 6.8762 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 6.0179 -5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 4.6700 -5.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 6.7223 -5.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 2.9292 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.3750 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0 0 0 0
78 2 1 0 0 0 0
2 4 1 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
9 8 1 0 0 0 0
62 63 1 6 0 0 0
55 57 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 14 1 0 0 0 0
57 58 1 1 0 0 0
14 15 1 0 0 0 0
49 50 1 1 0 0 0
10 11 1 6 0 0 0
13 12 1 0 0 0 0
55 56 1 6 0 0 0
14 49 1 0 0 0 0
6 57 1 0 0 0 0
49 52 1 0 0 0 0
10 12 1 0 0 0 0
10 52 1 0 0 0 0
6 5 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 62 1 0 0 0 0
5 62 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
9 55 1 0 0 0 0
5 4 1 0 0 0 0
62 65 1 0 0 0 0
68 69 1 0 0 0 0
49 51 1 0 0 0 0
69 72 1 0 0 0 0
63 64 1 0 0 0 0
72 74 1 0 0 0 0
60 61 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
76 77 1 0 0 0 0
23 25 1 0 0 0 0
25 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
34 36 1 0 0 0 0
36 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
32 34 1 0 0 0 0
27 26 1 0 0 0 0
36 37 1 0 0 0 0
21 23 1 0 0 0 0
30 31 1 0 0 0 0
16 15 1 0 0 0 0
25 26 1 0 0 0 0
19 20 1 0 0 0 0
70 71 1 0 0 0 0
74 76 1 0 0 0 0
76 67 1 0 0 0 0
45 47 1 0 0 0 0
47 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 43 1 0 0 0 0
43 45 1 0 0 0 0
38 37 1 0 0 0 0
47 48 1 0 0 0 0
67 68 1 0 0 0 0
41 42 1 0 0 0 0
74 75 1 0 0 0 0
69 70 1 0 0 0 0
72 73 1 0 0 0 0
23 24 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
32 33 1 0 0 0 0
29 30 1 0 0 0 0
45 46 1 0 0 0 0
43 44 1 0 0 0 0
40 41 1 0 0 0 0
75164 1 0 0 0 0
74163 1 1 0 0 0
73162 1 0 0 0 0
72161 1 6 0 0 0
67156 1 6 0 0 0
76165 1 6 0 0 0
77166 1 0 0 0 0
70158 1 0 0 0 0
70159 1 0 0 0 0
69157 1 1 0 0 0
71160 1 0 0 0 0
24108 1 0 0 0 0
23107 1 6 0 0 0
22106 1 0 0 0 0
21105 1 1 0 0 0
16100 1 6 0 0 0
25109 1 1 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
18101 1 6 0 0 0
20104 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
52137 1 1 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 1 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 6 0 0 0
5 87 1 1 0 0 0
65155 1 6 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
64154 1 0 0 0 0
61151 1 0 0 0 0
35118 1 0 0 0 0
34117 1 6 0 0 0
33116 1 0 0 0 0
32115 1 1 0 0 0
27110 1 6 0 0 0
36119 1 1 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
29111 1 1 0 0 0
31114 1 0 0 0 0
46128 1 0 0 0 0
45127 1 6 0 0 0
44126 1 0 0 0 0
43125 1 6 0 0 0
38120 1 6 0 0 0
47129 1 1 0 0 0
48130 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
40121 1 6 0 0 0
42124 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037603
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1
> <INCHI_KEY>
JXXFTZWSYXXYBR-ZTLGMNDLSA-N
> <FORMULA>
C54H90O24
> <MOLECULAR_WEIGHT>
1123.29
> <EXACT_MASS>
1122.582203778
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
115.47991566419111
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-3.422595039
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.290020268279244
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841594412535787
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743728420796
> <JCHEM_POLAR_SURFACE_AREA>
397.5200000000001
> <JCHEM_REFRACTIVITY>
266.3662000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037603 (eryngioside B)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
1.1333 1.0717 -7.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 1.2847 -6.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6244 2.2261 -5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -0.0811 -5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -0.1063 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1659 -1.4580 -3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -2.5123 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -3.7846 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -3.6464 -1.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7843 -4.8785 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4435 -6.2310 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -4.8848 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -3.7022 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -3.0641 1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5020 -2.2562 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.8489 1.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2055 -0.5237 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.8547 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8824 1.0632 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.2544 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.7405 1.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5025 3.1373 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 1.4680 2.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3955 2.2323 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -0.0328 3.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6540 -0.2964 4.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.0207 5.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8319 -0.9384 5.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.1655 7.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0997 -2.5454 7.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 -2.7259 8.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -0.0202 8.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8700 1.1678 8.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 0.2454 7.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 -0.5955 8.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.0372 6.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 0.9244 5.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 0.3315 4.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4398 1.1890 3.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 0.6424 2.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3082 1.5761 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 1.1202 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 0.4274 3.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3927 1.6648 3.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -0.4118 4.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9495 -0.4531 5.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.1584 5.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5361 -0.7224 6.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -4.1119 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0010 -3.4278 2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -5.1550 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -4.8509 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3933 -4.4184 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -3.0625 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 -3.0362 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0408 -3.8795 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -1.5096 -2.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2026 -0.5784 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -0.9420 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 0.4212 -3.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0444 1.4005 -2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.4281 -4.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4238 -0.5041 -5.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 -0.0073 -5.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.8837 -5.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9451 2.7775 -4.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 4.0796 -4.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 4.4134 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 4.6918 -2.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 3.4883 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 3.8331 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 5.2396 -3.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 6.0199 -2.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 6.0594 -4.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0313 6.7034 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 5.1480 -4.9106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8183 5.9676 -5.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.9043 -6.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 0.4032 -8.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.0215 -8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 0.6253 -7.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 2.3397 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 1.8385 -5.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 3.2214 -6.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -0.8465 -6.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -0.3719 -5.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 0.5997 -3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -2.4775 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -4.6009 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -4.0153 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -2.8575 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -6.3501 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -7.0718 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -6.3614 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -5.8166 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -4.9215 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -4.0229 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -2.9338 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.4104 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.6384 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.0633 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.7632 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 2.1042 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -0.6499 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 1.5294 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 3.3128 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.8636 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 3.1172 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -0.3792 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.0267 5.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.2289 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -2.7373 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.3267 7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.2195 9.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -0.2553 9.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 1.8263 8.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0125 -5.8956 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3991 5.4706 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 2.6989 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.0608 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 4.6147 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 4.4314 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 6.7186 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7187 2.9292 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.3750 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0
78 2 1 0
2 4 1 0
2 1 1 6
2 3 1 0
9 8 1 0
62 63 1 6
55 57 1 0
6 7 2 0
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13 14 1 0
57 58 1 1
14 15 1 0
49 50 1 1
10 11 1 6
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41123 1 0
40121 1 6
42124 1 0
M END
PDB for NP0037603 (eryngioside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.133 1.072 -7.770 0.00 0.00 C+0 HETATM 2 C UNK 0 0.622 1.285 -6.329 0.00 0.00 C+0 HETATM 3 C UNK 0 1.624 2.226 -5.632 0.00 0.00 C+0 HETATM 4 C UNK 0 0.604 -0.081 -5.602 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.205 -0.106 -4.275 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.166 -1.458 -3.523 0.00 0.00 C+0 HETATM 7 C UNK 0 0.570 -2.512 -3.941 0.00 0.00 C+0 HETATM 8 C UNK 0 0.809 -3.785 -3.167 0.00 0.00 C+0 HETATM 9 C UNK 0 0.406 -3.646 -1.683 0.00 0.00 C+0 HETATM 10 C UNK 0 0.784 -4.878 -0.748 0.00 0.00 C+0 HETATM 11 C UNK 0 0.444 -6.231 -1.425 0.00 0.00 C+0 HETATM 12 C UNK 0 2.331 -4.885 -0.543 0.00 0.00 C+0 HETATM 13 C UNK 0 2.874 -3.702 0.269 0.00 0.00 C+0 HETATM 14 C UNK 0 1.838 -3.064 1.201 0.00 0.00 C+0 HETATM 15 O UNK 0 2.502 -2.256 2.178 0.00 0.00 O+0 HETATM 16 C UNK 0 2.385 -0.849 1.892 0.00 0.00 C+0 HETATM 17 O UNK 0 3.205 -0.524 0.770 0.00 0.00 O+0 HETATM 18 C UNK 0 3.080 0.855 0.393 0.00 0.00 C+0 HETATM 19 C UNK 0 3.882 1.063 -0.895 0.00 0.00 C+0 HETATM 20 O UNK 0 3.331 0.254 -1.938 0.00 0.00 O+0 HETATM 21 C UNK 0 3.588 1.740 1.527 0.00 0.00 C+0 HETATM 22 O UNK 0 3.502 3.137 1.220 0.00 0.00 O+0 HETATM 23 C UNK 0 2.789 1.468 2.808 0.00 0.00 C+0 HETATM 24 O UNK 0 3.396 2.232 3.863 0.00 0.00 O+0 HETATM 25 C UNK 0 2.732 -0.033 3.162 0.00 0.00 C+0 HETATM 26 O UNK 0 1.654 -0.296 4.082 0.00 0.00 O+0 HETATM 27 C UNK 0 1.916 0.021 5.452 0.00 0.00 C+0 HETATM 28 O UNK 0 2.832 -0.938 5.984 0.00 0.00 O+0 HETATM 29 C UNK 0 2.750 -1.165 7.404 0.00 0.00 C+0 HETATM 30 C UNK 0 2.100 -2.545 7.631 0.00 0.00 C+0 HETATM 31 O UNK 0 1.611 -2.726 8.954 0.00 0.00 O+0 HETATM 32 C UNK 0 2.076 -0.020 8.184 0.00 0.00 C+0 HETATM 33 O UNK 0 2.870 1.168 8.044 0.00 0.00 O+0 HETATM 34 C UNK 0 0.663 0.245 7.656 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.275 -0.596 8.361 0.00 0.00 O+0 HETATM 36 C UNK 0 0.545 -0.037 6.154 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.372 0.924 5.593 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.296 0.332 4.678 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.440 1.189 3.543 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.330 0.642 2.559 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.308 1.576 1.347 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.211 1.120 0.351 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.746 0.427 3.132 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.393 1.665 3.476 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.668 -0.412 4.412 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.949 -0.453 5.062 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.645 0.158 5.399 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.536 -0.722 6.538 0.00 0.00 O+0 HETATM 49 C UNK 0 0.897 -4.112 1.840 0.00 0.00 C+0 HETATM 50 C UNK 0 0.001 -3.428 2.905 0.00 0.00 C+0 HETATM 51 C UNK 0 1.713 -5.155 2.654 0.00 0.00 C+0 HETATM 52 C UNK 0 0.079 -4.851 0.680 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.393 -4.418 0.527 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.555 -3.063 -0.147 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.038 -3.036 -1.605 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.041 -3.880 -2.455 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.954 -1.510 -2.188 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.203 -0.578 -1.188 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.392 -0.942 -2.417 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.449 0.421 -3.125 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.044 1.401 -2.164 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.658 0.428 -4.484 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.424 -0.504 -5.479 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.737 -0.007 -5.719 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.585 1.884 -5.084 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.945 2.777 -4.146 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.535 4.080 -4.023 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.501 4.413 -2.630 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.216 4.692 -2.055 0.00 0.00 C+0 HETATM 70 C UNK 0 0.360 3.488 -1.289 0.00 0.00 C+0 HETATM 71 O UNK 0 1.488 3.833 -0.476 0.00 0.00 O+0 HETATM 72 C UNK 0 0.814 5.240 -3.051 0.00 0.00 C+0 HETATM 73 O UNK 0 1.793 6.020 -2.358 0.00 0.00 O+0 HETATM 74 C UNK 0 0.084 6.059 -4.103 0.00 0.00 C+0 HETATM 75 O UNK 0 1.031 6.703 -4.973 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.846 5.148 -4.911 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.818 5.968 -5.578 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.796 1.904 -6.405 0.00 0.00 C+0 HETATM 79 H UNK 0 0.472 0.403 -8.333 0.00 0.00 H+0 HETATM 80 H UNK 0 1.187 2.022 -8.314 0.00 0.00 H+0 HETATM 81 H UNK 0 2.134 0.625 -7.775 0.00 0.00 H+0 HETATM 82 H UNK 0 1.421 2.340 -4.566 0.00 0.00 H+0 HETATM 83 H UNK 0 2.647 1.839 -5.714 0.00 0.00 H+0 HETATM 84 H UNK 0 1.618 3.221 -6.089 0.00 0.00 H+0 HETATM 85 H UNK 0 0.211 -0.847 -6.284 0.00 0.00 H+0 HETATM 86 H UNK 0 1.643 -0.372 -5.398 0.00 0.00 H+0 HETATM 87 H UNK 0 0.315 0.600 -3.618 0.00 0.00 H+0 HETATM 88 H UNK 0 1.117 -2.478 -4.879 0.00 0.00 H+0 HETATM 89 H UNK 0 0.275 -4.601 -3.664 0.00 0.00 H+0 HETATM 90 H UNK 0 1.877 -4.015 -3.240 0.00 0.00 H+0 HETATM 91 H UNK 0 1.070 -2.857 -1.336 0.00 0.00 H+0 HETATM 92 H UNK 0 0.957 -6.350 -2.384 0.00 0.00 H+0 HETATM 93 H UNK 0 0.765 -7.072 -0.798 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.626 -6.361 -1.592 0.00 0.00 H+0 HETATM 95 H UNK 0 2.624 -5.817 -0.044 0.00 0.00 H+0 HETATM 96 H UNK 0 2.858 -4.922 -1.504 0.00 0.00 H+0 HETATM 97 H UNK 0 3.757 -4.023 0.836 0.00 0.00 H+0 HETATM 98 H UNK 0 3.252 -2.934 -0.417 0.00 0.00 H+0 HETATM 99 H UNK 0 1.197 -2.410 0.614 0.00 0.00 H+0 HETATM 100 H UNK 0 1.334 -0.638 1.644 0.00 0.00 H+0 HETATM 101 H UNK 0 2.026 1.063 0.172 0.00 0.00 H+0 HETATM 102 H UNK 0 4.927 0.763 -0.765 0.00 0.00 H+0 HETATM 103 H UNK 0 3.850 2.104 -1.228 0.00 0.00 H+0 HETATM 104 H UNK 0 3.291 -0.650 -1.571 0.00 0.00 H+0 HETATM 105 H UNK 0 4.646 1.529 1.726 0.00 0.00 H+0 HETATM 106 H UNK 0 2.640 3.313 0.779 0.00 0.00 H+0 HETATM 107 H UNK 0 1.770 1.864 2.707 0.00 0.00 H+0 HETATM 108 H UNK 0 3.570 3.117 3.485 0.00 0.00 H+0 HETATM 109 H UNK 0 3.679 -0.379 3.592 0.00 0.00 H+0 HETATM 110 H UNK 0 2.330 1.027 5.537 0.00 0.00 H+0 HETATM 111 H UNK 0 3.789 -1.229 7.751 0.00 0.00 H+0 HETATM 112 H UNK 0 1.282 -2.737 6.929 0.00 0.00 H+0 HETATM 113 H UNK 0 2.843 -3.327 7.435 0.00 0.00 H+0 HETATM 114 H UNK 0 0.773 -2.220 9.016 0.00 0.00 H+0 HETATM 115 H UNK 0 2.057 -0.255 9.254 0.00 0.00 H+0 HETATM 116 H UNK 0 2.525 1.826 8.672 0.00 0.00 H+0 HETATM 117 H UNK 0 0.371 1.279 7.876 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.136 -0.500 7.891 0.00 0.00 H+0 HETATM 119 H UNK 0 0.131 -1.047 6.031 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.923 -0.637 4.322 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.938 -0.333 2.239 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.294 1.605 0.935 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.568 2.604 1.623 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.834 1.380 -0.521 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.398 -0.075 2.408 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.568 2.127 2.634 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.405 -1.449 4.171 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.327 0.442 4.925 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.989 1.122 5.794 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.464 -0.957 6.752 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.713 -4.136 3.340 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.555 -2.578 2.503 0.00 0.00 H+0 HETATM 133 H UNK 0 0.599 -3.039 3.739 0.00 0.00 H+0 HETATM 134 H UNK 0 2.340 -4.667 3.410 0.00 0.00 H+0 HETATM 135 H UNK 0 1.043 -5.845 3.181 0.00 0.00 H+0 HETATM 136 H UNK 0 2.372 -5.769 2.038 0.00 0.00 H+0 HETATM 137 H UNK 0 0.013 -5.896 1.020 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.899 -4.404 1.498 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.937 -5.181 -0.042 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.041 -2.321 0.461 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.615 -2.782 -0.117 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.938 -4.950 -2.283 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.925 -3.719 -3.531 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.080 -3.636 -2.206 0.00 0.00 H+0 HETATM 145 H UNK 0 0.789 -0.947 -0.930 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.017 0.422 -1.580 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.767 -0.434 -0.264 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.898 -0.861 -1.448 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.993 -1.635 -3.010 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.501 0.655 -3.325 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.701 2.166 -2.662 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.514 -1.526 -5.101 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.932 -0.580 -6.451 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.192 -0.657 -6.285 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.607 2.231 -5.280 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.600 4.026 -4.274 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.399 5.471 -1.303 0.00 0.00 H+0 HETATM 158 H UNK 0 0.672 2.699 -1.979 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.404 3.061 -0.635 0.00 0.00 H+0 HETATM 160 H UNK 0 1.915 4.615 -0.895 0.00 0.00 H+0 HETATM 161 H UNK 0 1.367 4.431 -3.541 0.00 0.00 H+0 HETATM 162 H UNK 0 2.085 6.719 -2.979 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.476 6.876 -3.633 0.00 0.00 H+0 HETATM 164 H UNK 0 1.568 6.018 -5.412 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.278 4.670 -5.711 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.335 6.722 -5.967 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.719 2.929 -6.781 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.381 1.375 -7.167 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 78 4 1 3 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 6 62 4 87 CONECT 6 7 57 5 CONECT 7 6 8 88 CONECT 8 9 7 89 90 CONECT 9 8 10 55 91 CONECT 10 9 11 12 52 CONECT 11 10 92 93 94 CONECT 12 13 10 95 96 CONECT 13 14 12 97 98 CONECT 14 13 15 49 99 CONECT 15 14 16 CONECT 16 25 17 15 100 CONECT 17 16 18 CONECT 18 17 21 19 101 CONECT 19 20 18 102 103 CONECT 20 19 104 CONECT 21 18 23 22 105 CONECT 22 21 106 CONECT 23 25 21 24 107 CONECT 24 23 108 CONECT 25 23 16 26 109 CONECT 26 27 25 CONECT 27 36 28 26 110 CONECT 28 27 29 CONECT 29 28 32 30 111 CONECT 30 31 29 112 113 CONECT 31 30 114 CONECT 32 29 34 33 115 CONECT 33 32 116 CONECT 34 36 32 35 117 CONECT 35 34 118 CONECT 36 34 27 37 119 CONECT 37 36 38 CONECT 38 47 39 37 120 CONECT 39 38 40 CONECT 40 39 43 41 121 CONECT 41 42 40 122 123 CONECT 42 41 124 CONECT 43 40 45 44 125 CONECT 44 43 126 CONECT 45 47 43 46 127 CONECT 46 45 128 CONECT 47 45 38 48 129 CONECT 48 47 130 CONECT 49 50 14 52 51 CONECT 50 49 131 132 133 CONECT 51 49 134 135 136 CONECT 52 49 10 53 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 57 56 54 9 CONECT 56 55 142 143 144 CONECT 57 55 58 6 59 CONECT 58 57 145 146 147 CONECT 59 57 60 148 149 CONECT 60 59 62 61 150 CONECT 61 60 151 CONECT 62 63 60 5 65 CONECT 63 62 64 152 153 CONECT 64 63 154 CONECT 65 78 62 66 155 CONECT 66 65 67 CONECT 67 66 76 68 156 CONECT 68 69 67 CONECT 69 68 72 70 157 CONECT 70 71 69 158 159 CONECT 71 70 160 CONECT 72 69 74 73 161 CONECT 73 72 162 CONECT 74 72 76 75 163 CONECT 75 74 164 CONECT 76 77 74 67 165 CONECT 77 76 166 CONECT 78 65 2 167 168 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 11 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 16 CONECT 101 18 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 27 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 38 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 43 CONECT 126 44 CONECT 127 45 CONECT 128 46 CONECT 129 47 CONECT 130 48 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 56 CONECT 143 56 CONECT 144 56 CONECT 145 58 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 63 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 67 CONECT 157 69 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 78 MASTER 0 0 0 0 0 0 0 0 168 0 352 0 END SMILES for NP0037603 (eryngioside B)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0037603 (eryngioside B)InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1 3D Structure for NP0037603 (eryngioside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JXXFTZWSYXXYBR-ZTLGMNDLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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