Showing NP-Card for dibelamcandal A (NP0040392)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:34:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040392 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dibelamcandal A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]Decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]Decan-6-yl]propyl tetradecanoate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. dibelamcandal A is found in Belamcanda chinensis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]Decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]Decan-6-yl]propyl tetradecanoate (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040392 (dibelamcandal A)
Mrv1652306212100343D
244248 0 0 0 0 999 V2000
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M END
3D MOL for NP0040392 (dibelamcandal A)
RDKit 3D
244248 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0040392 (dibelamcandal A)
Mrv1652306212100343D
244248 0 0 0 0 999 V2000
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5.7401 5.2212 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 6.3379 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 5.8451 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 3.6747 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 3.4529 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 1.3334 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 1.4675 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -0.3482 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 -0.5102 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -0.4366 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 1.3831 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 1.6458 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 2.9741 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -5.1733 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 -5.5326 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 -7.3078 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -2.3969 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -3.6334 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
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74204 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040392
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]1(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[C@]1([H])C(\[H])=C(\C([H])([H])O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H144O12/c1-11-13-15-17-19-21-23-25-27-29-31-44-80(93)99-58-36-42-78-74(68(7)62-89)47-53-84(9,97)87(78)56-49-76(82(87)95)71(64-91)41-35-52-86(51-34-39-67(5)6)55-46-70(40-33-38-66(3)4)60-73(86)61-72(65-92)77-50-57-88(83(77)96)79(75(69(8)63-90)48-54-85(88,10)98)43-37-59-100-81(94)45-32-30-28-26-24-22-20-18-16-14-12-2/h35,38-39,41,52,60-63,73,76-79,82-83,91-92,95-98H,11-34,36-37,40,42-51,53-59,64-65H2,1-10H3/b52-35+,71-41-,72-61-,74-68-,75-69-/t73-,76+,77+,78-,79-,82-,83-,84+,85+,86+,87+,88+/m1/s1
> <INCHI_KEY>
NIKNEQZAABSDFO-SJKFKGQGSA-N
> <FORMULA>
C88H144O12
> <MOLECULAR_WEIGHT>
1394.108
> <EXACT_MASS>
1393.065780077
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
166.57555507017662
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate
> <JCHEM_LOGP>
18.01878080166667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.171661611857427
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.738836956209031
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7349625333274483
> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998
> <JCHEM_REFRACTIVITY>
417.86769999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040392 (dibelamcandal A)
RDKit 3D
244248 0 0 0 0 0 0 0 0999 V2000
-5.7211 -2.8495 7.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 -2.8577 6.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -1.9037 6.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8770 -0.4279 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7262 0.5302 7.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 0.4426 6.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 0.6010 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 1.9875 4.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 2.0938 2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 1.9002 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 1.9773 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 3.4010 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 3.4607 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 3.3047 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 4.1835 -2.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 2.0597 -2.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 1.8291 -3.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 0.4256 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -0.6659 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 -2.1171 -3.7908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9127 -2.3304 -4.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -2.3433 -5.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -2.6575 -6.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -2.0475 -6.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -2.1229 -8.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -2.6409 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -2.3646 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 -3.1012 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1345 -4.4201 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -2.3007 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -3.2194 -2.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3700 -4.6266 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -5.5076 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 -4.5814 -1.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6309 -4.9184 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 -4.6408 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -3.9072 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -3.8783 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -3.0354 3.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9371 -2.3329 3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 -3.2646 3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 -2.5001 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -2.9676 2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -2.0909 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -4.3653 3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -3.9340 5.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -4.5800 5.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -3.6937 5.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8606 -4.1829 6.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 -5.4219 5.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 -5.1805 4.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2949 -4.9651 3.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6234 -4.7670 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4824 -4.8815 4.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 -2.5205 4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -1.9548 4.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9663 -0.7126 4.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 0.5712 4.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 1.6492 5.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 2.1791 5.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 0.9744 2.9457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7480 1.5269 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 1.9424 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 2.3403 0.8779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4380 3.8862 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0451 4.5422 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 6.0301 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 6.6983 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 6.9081 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 7.1729 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 7.2607 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 7.3980 -2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 7.1042 -3.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 7.1407 -4.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 6.5916 -5.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 5.0590 -5.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 4.5284 -5.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 3.0014 -5.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 2.4597 -5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4079 0.9649 -6.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 0.0231 -5.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 -0.0027 -3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 0.8847 -2.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 0.7007 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 4.1706 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 5.0345 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2813 5.3117 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8024 5.8392 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0040392 (dibelamcandal A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -5.721 -2.849 7.749 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.632 -2.858 6.688 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.473 -1.904 6.990 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.877 -0.428 6.938 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.726 0.530 7.265 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.500 0.443 6.350 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.778 0.601 4.853 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.297 1.988 4.466 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.698 2.094 2.989 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.532 1.900 2.015 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.962 1.977 0.546 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.298 3.401 0.095 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.702 3.461 -1.373 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.520 3.305 -2.297 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.698 4.184 -2.517 0.00 0.00 O+0 HETATM 16 O UNK 0 -1.506 2.060 -2.844 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.418 1.829 -3.751 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.563 0.426 -4.336 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.366 -0.666 -3.273 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.588 -2.117 -3.791 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.913 -2.330 -4.542 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.055 -2.343 -5.894 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.336 -2.658 -6.628 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.928 -2.047 -6.837 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.049 -2.123 -8.055 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.101 -2.641 -3.652 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.860 -2.365 -2.177 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.620 -3.101 -1.605 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.135 -4.420 -0.987 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.156 -2.301 -0.505 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.428 -3.219 -2.667 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.370 -4.627 -3.337 0.00 0.00 C+0 HETATM 33 C UNK 0 0.554 -5.508 -2.481 0.00 0.00 C+0 HETATM 34 C UNK 0 1.215 -4.581 -1.439 0.00 0.00 C+0 HETATM 35 C UNK 0 2.631 -4.918 -0.976 0.00 0.00 C+0 HETATM 36 C UNK 0 3.091 -4.641 0.264 0.00 0.00 C+0 HETATM 37 C UNK 0 2.398 -3.907 1.302 0.00 0.00 C+0 HETATM 38 C UNK 0 2.836 -3.878 2.572 0.00 0.00 C+0 HETATM 39 C UNK 0 2.303 -3.035 3.753 0.00 0.00 C+0 HETATM 40 C UNK 0 0.937 -2.333 3.426 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.278 -3.265 3.236 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.501 -2.500 2.797 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.764 -2.968 2.773 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.906 -2.091 2.333 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.159 -4.365 3.163 0.00 0.00 C+0 HETATM 46 C UNK 0 2.118 -3.934 5.008 0.00 0.00 C+0 HETATM 47 C UNK 0 3.405 -4.580 5.535 0.00 0.00 C+0 HETATM 48 C UNK 0 4.620 -3.694 5.475 0.00 0.00 C+0 HETATM 49 C UNK 0 5.861 -4.183 6.196 0.00 0.00 C+0 HETATM 50 C UNK 0 6.518 -5.422 5.570 0.00 0.00 C+0 HETATM 51 C UNK 0 7.024 -5.181 4.172 0.00 0.00 C+0 HETATM 52 C UNK 0 8.295 -4.965 3.779 0.00 0.00 C+0 HETATM 53 C UNK 0 8.623 -4.767 2.322 0.00 0.00 C+0 HETATM 54 C UNK 0 9.482 -4.882 4.698 0.00 0.00 C+0 HETATM 55 C UNK 0 4.612 -2.521 4.818 0.00 0.00 C+0 HETATM 56 C UNK 0 3.428 -1.955 4.054 0.00 0.00 C+0 HETATM 57 C UNK 0 2.966 -0.713 4.800 0.00 0.00 C+0 HETATM 58 C UNK 0 2.937 0.571 4.365 0.00 0.00 C+0 HETATM 59 C UNK 0 2.583 1.649 5.357 0.00 0.00 C+0 HETATM 60 O UNK 0 1.305 2.179 5.027 0.00 0.00 O+0 HETATM 61 C UNK 0 3.332 0.974 2.946 0.00 0.00 C+0 HETATM 62 C UNK 0 4.748 1.527 2.846 0.00 0.00 C+0 HETATM 63 C UNK 0 4.867 1.942 1.379 0.00 0.00 C+0 HETATM 64 C UNK 0 3.423 2.340 0.878 0.00 0.00 C+0 HETATM 65 C UNK 0 3.438 3.886 0.519 0.00 0.00 C+0 HETATM 66 C UNK 0 2.045 4.542 0.289 0.00 0.00 C+0 HETATM 67 C UNK 0 2.052 6.030 0.683 0.00 0.00 C+0 HETATM 68 C UNK 0 0.705 6.698 0.428 0.00 0.00 C+0 HETATM 69 O UNK 0 0.555 6.908 -0.981 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.716 7.173 -1.389 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.689 7.261 -0.650 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.741 7.398 -2.883 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.126 7.104 -3.454 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.141 7.141 -4.984 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.455 6.592 -5.550 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.488 5.059 -5.555 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.893 4.528 -5.837 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.899 3.001 -5.947 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.329 2.460 -5.988 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.408 0.965 -6.295 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.705 0.023 -5.314 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.297 -0.003 -3.900 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.540 0.885 -2.911 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.058 0.701 -1.492 0.00 0.00 C+0 HETATM 85 C UNK 0 4.358 4.171 -0.688 0.00 0.00 C+0 HETATM 86 C UNK 0 5.407 5.035 -0.699 0.00 0.00 C+0 HETATM 87 C UNK 0 6.281 5.312 -1.896 0.00 0.00 C+0 HETATM 88 C UNK 0 5.802 5.839 0.503 0.00 0.00 C+0 HETATM 89 O UNK 0 6.851 6.475 0.561 0.00 0.00 O+0 HETATM 90 C UNK 0 3.986 3.336 -1.905 0.00 0.00 C+0 HETATM 91 C UNK 0 3.924 1.841 -1.590 0.00 0.00 C+0 HETATM 92 C UNK 0 3.009 1.501 -0.396 0.00 0.00 C+0 HETATM 93 C UNK 0 2.994 -0.028 -0.227 0.00 0.00 C+0 HETATM 94 O UNK 0 1.677 1.856 -0.798 0.00 0.00 O+0 HETATM 95 C UNK 0 2.527 2.023 2.137 0.00 0.00 C+0 HETATM 96 O UNK 0 2.347 3.209 2.910 0.00 0.00 O+0 HETATM 97 C UNK 0 3.562 -5.607 -1.941 0.00 0.00 C+0 HETATM 98 O UNK 0 3.229 -6.985 -2.014 0.00 0.00 O+0 HETATM 99 C UNK 0 1.004 -3.171 -2.024 0.00 0.00 C+0 HETATM 100 O UNK 0 2.011 -2.890 -3.009 0.00 0.00 O+0 HETATM 101 H UNK 0 -6.245 -1.890 7.781 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.464 -3.623 7.529 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.306 -3.051 8.741 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.230 -3.876 6.613 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.070 -2.617 5.713 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.686 -2.095 6.252 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.050 -2.139 7.974 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.296 -0.191 5.954 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.675 -0.240 7.665 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.397 0.346 8.296 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.114 1.556 7.255 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.781 1.208 6.666 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.001 -0.521 6.510 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.485 -0.166 4.520 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.838 0.408 4.324 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.538 2.744 4.697 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.181 2.232 5.065 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.143 3.083 2.836 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.483 1.359 2.775 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.082 0.915 2.173 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.751 2.643 2.216 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.143 1.589 -0.069 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.820 1.316 0.376 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.130 3.789 0.692 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.437 4.056 0.274 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.160 4.431 -1.597 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.462 2.708 -1.607 0.00 0.00 H+0 HETATM 128 H UNK 0 0.538 1.931 -3.227 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.466 2.562 -4.564 0.00 0.00 H+0 HETATM 130 H UNK 0 0.174 0.295 -5.135 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.563 0.343 -4.773 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.000 -0.444 -2.415 0.00 0.00 H+0 HETATM 133 H UNK 0 0.661 -0.579 -2.898 0.00 0.00 H+0 HETATM 134 H UNK 0 0.227 -2.294 -4.499 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.179 -3.482 -7.332 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.675 -1.780 -7.189 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.154 -2.965 -5.972 0.00 0.00 H+0 HETATM 138 H UNK 0 0.030 -1.745 -6.396 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.375 -3.696 -3.774 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.962 -2.039 -3.959 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.792 -1.284 -2.009 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.763 -2.643 -1.617 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.563 -5.097 -1.730 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.375 -4.952 -0.414 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.925 -4.215 -0.253 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.863 -2.268 0.165 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.348 -5.091 -3.489 0.00 0.00 H+0 HETATM 148 H UNK 0 0.076 -4.556 -4.338 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.012 -6.302 -1.982 0.00 0.00 H+0 HETATM 150 H UNK 0 1.266 -6.001 -3.148 0.00 0.00 H+0 HETATM 151 H UNK 0 0.591 -4.656 -0.545 0.00 0.00 H+0 HETATM 152 H UNK 0 4.102 -4.958 0.526 0.00 0.00 H+0 HETATM 153 H UNK 0 1.537 -3.321 1.000 0.00 0.00 H+0 HETATM 154 H UNK 0 3.727 -4.463 2.802 0.00 0.00 H+0 HETATM 155 H UNK 0 1.061 -1.691 2.544 0.00 0.00 H+0 HETATM 156 H UNK 0 0.672 -1.657 4.250 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.067 -4.039 2.493 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.498 -3.759 4.188 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.323 -1.474 2.479 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.627 -1.969 3.148 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.420 -2.538 1.476 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.571 -1.093 2.033 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.843 -4.341 4.016 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.668 -4.859 2.327 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.306 -4.992 3.438 0.00 0.00 H+0 HETATM 166 H UNK 0 1.680 -3.333 5.816 0.00 0.00 H+0 HETATM 167 H UNK 0 1.405 -4.742 4.806 0.00 0.00 H+0 HETATM 168 H UNK 0 3.605 -5.494 4.964 0.00 0.00 H+0 HETATM 169 H UNK 0 3.230 -4.894 6.572 0.00 0.00 H+0 HETATM 170 H UNK 0 6.606 -3.379 6.260 0.00 0.00 H+0 HETATM 171 H UNK 0 5.587 -4.414 7.234 0.00 0.00 H+0 HETATM 172 H UNK 0 7.324 -5.764 6.228 0.00 0.00 H+0 HETATM 173 H UNK 0 5.804 -6.254 5.537 0.00 0.00 H+0 HETATM 174 H UNK 0 6.245 -5.199 3.411 0.00 0.00 H+0 HETATM 175 H UNK 0 9.336 -5.528 1.988 0.00 0.00 H+0 HETATM 176 H UNK 0 7.737 -4.838 1.683 0.00 0.00 H+0 HETATM 177 H UNK 0 9.069 -3.779 2.165 0.00 0.00 H+0 HETATM 178 H UNK 0 9.214 -4.896 5.757 0.00 0.00 H+0 HETATM 179 H UNK 0 10.163 -5.719 4.511 0.00 0.00 H+0 HETATM 180 H UNK 0 10.028 -3.948 4.522 0.00 0.00 H+0 HETATM 181 H UNK 0 5.513 -1.909 4.802 0.00 0.00 H+0 HETATM 182 H UNK 0 3.848 -1.658 3.087 0.00 0.00 H+0 HETATM 183 H UNK 0 2.668 -0.913 5.830 0.00 0.00 H+0 HETATM 184 H UNK 0 2.534 1.262 6.381 0.00 0.00 H+0 HETATM 185 H UNK 0 3.323 2.456 5.348 0.00 0.00 H+0 HETATM 186 H UNK 0 1.008 2.671 5.814 0.00 0.00 H+0 HETATM 187 H UNK 0 3.297 0.069 2.339 0.00 0.00 H+0 HETATM 188 H UNK 0 4.890 2.399 3.495 0.00 0.00 H+0 HETATM 189 H UNK 0 5.508 0.784 3.112 0.00 0.00 H+0 HETATM 190 H UNK 0 5.281 1.105 0.811 0.00 0.00 H+0 HETATM 191 H UNK 0 5.597 2.754 1.295 0.00 0.00 H+0 HETATM 192 H UNK 0 3.855 4.362 1.410 0.00 0.00 H+0 HETATM 193 H UNK 0 1.271 4.038 0.876 0.00 0.00 H+0 HETATM 194 H UNK 0 1.726 4.455 -0.755 0.00 0.00 H+0 HETATM 195 H UNK 0 2.828 6.559 0.119 0.00 0.00 H+0 HETATM 196 H UNK 0 2.291 6.114 1.750 0.00 0.00 H+0 HETATM 197 H UNK 0 0.687 7.678 0.918 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.107 6.082 0.831 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.449 8.434 -3.084 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.006 6.731 -3.349 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.847 7.834 -3.066 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.463 6.128 -3.095 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.297 6.574 -5.394 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.018 8.181 -5.310 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.301 6.994 -4.979 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.572 6.944 -6.582 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.152 4.662 -4.591 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.787 4.686 -6.312 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.564 4.844 -5.029 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.279 4.963 -6.768 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.359 2.702 -6.853 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.359 2.571 -5.096 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.839 2.675 -5.043 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.889 2.993 -6.766 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.986 0.793 -7.294 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.466 0.681 -6.362 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.628 0.222 -5.288 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.813 -0.988 -5.728 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.246 -1.036 -3.534 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.359 0.266 -3.919 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.640 1.938 -3.187 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.471 0.642 -2.932 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.120 0.955 -1.427 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.510 1.348 -0.801 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.929 -0.334 -1.159 0.00 0.00 H+0 HETATM 226 H UNK 0 7.135 4.627 -1.906 0.00 0.00 H+0 HETATM 227 H UNK 0 5.740 5.221 -2.841 0.00 0.00 H+0 HETATM 228 H UNK 0 6.665 6.338 -1.888 0.00 0.00 H+0 HETATM 229 H UNK 0 5.111 5.845 1.354 0.00 0.00 H+0 HETATM 230 H UNK 0 3.023 3.675 -2.303 0.00 0.00 H+0 HETATM 231 H UNK 0 4.696 3.453 -2.727 0.00 0.00 H+0 HETATM 232 H UNK 0 3.556 1.333 -2.492 0.00 0.00 H+0 HETATM 233 H UNK 0 4.940 1.468 -1.415 0.00 0.00 H+0 HETATM 234 H UNK 0 2.227 -0.348 0.486 0.00 0.00 H+0 HETATM 235 H UNK 0 2.723 -0.510 -1.174 0.00 0.00 H+0 HETATM 236 H UNK 0 3.960 -0.437 0.081 0.00 0.00 H+0 HETATM 237 H UNK 0 1.041 1.383 -0.237 0.00 0.00 H+0 HETATM 238 H UNK 0 1.538 1.646 1.863 0.00 0.00 H+0 HETATM 239 H UNK 0 1.686 2.974 3.597 0.00 0.00 H+0 HETATM 240 H UNK 0 3.502 -5.173 -2.943 0.00 0.00 H+0 HETATM 241 H UNK 0 4.610 -5.533 -1.630 0.00 0.00 H+0 HETATM 242 H UNK 0 3.169 -7.308 -1.099 0.00 0.00 H+0 HETATM 243 H UNK 0 1.098 -2.397 -1.258 0.00 0.00 H+0 HETATM 244 H UNK 0 2.054 -3.633 -3.632 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 3 1 104 105 CONECT 3 4 2 106 107 CONECT 4 3 5 108 109 CONECT 5 4 6 110 111 CONECT 6 5 7 112 113 CONECT 7 6 8 114 115 CONECT 8 7 9 116 117 CONECT 9 8 10 118 119 CONECT 10 9 11 120 121 CONECT 11 10 12 122 123 CONECT 12 13 11 124 125 CONECT 13 14 12 126 127 CONECT 14 16 13 15 CONECT 15 14 CONECT 16 17 14 CONECT 17 18 16 128 129 CONECT 18 19 17 130 131 CONECT 19 20 18 132 133 CONECT 20 31 19 21 134 CONECT 21 22 20 26 CONECT 22 21 24 23 CONECT 23 22 135 136 137 CONECT 24 22 25 138 CONECT 25 24 CONECT 26 21 27 139 140 CONECT 27 26 28 141 142 CONECT 28 29 30 31 27 CONECT 29 28 143 144 145 CONECT 30 28 146 CONECT 31 20 28 99 32 CONECT 32 31 33 147 148 CONECT 33 32 34 149 150 CONECT 34 33 99 35 151 CONECT 35 36 97 34 CONECT 36 35 37 152 CONECT 37 38 36 153 CONECT 38 39 37 154 CONECT 39 46 56 38 40 CONECT 40 39 41 155 156 CONECT 41 42 40 157 158 CONECT 42 43 41 159 CONECT 43 44 42 45 CONECT 44 43 160 161 162 CONECT 45 43 163 164 165 CONECT 46 47 39 166 167 CONECT 47 46 48 168 169 CONECT 48 55 49 47 CONECT 49 48 50 170 171 CONECT 50 49 51 172 173 CONECT 51 50 52 174 CONECT 52 51 53 54 CONECT 53 52 175 176 177 CONECT 54 52 178 179 180 CONECT 55 48 56 181 CONECT 56 39 55 57 182 CONECT 57 56 58 183 CONECT 58 57 59 61 CONECT 59 58 60 184 185 CONECT 60 59 186 CONECT 61 95 62 58 187 CONECT 62 63 61 188 189 CONECT 63 64 62 190 191 CONECT 64 65 95 63 92 CONECT 65 64 85 66 192 CONECT 66 65 67 193 194 CONECT 67 66 68 195 196 CONECT 68 69 67 197 198 CONECT 69 68 70 CONECT 70 69 72 71 CONECT 71 70 CONECT 72 70 73 199 200 CONECT 73 72 74 201 202 CONECT 74 75 73 203 204 CONECT 75 76 74 205 206 CONECT 76 77 75 207 208 CONECT 77 78 76 209 210 CONECT 78 79 77 211 212 CONECT 79 80 78 213 214 CONECT 80 81 79 215 216 CONECT 81 82 80 217 218 CONECT 82 81 83 219 220 CONECT 83 82 84 221 222 CONECT 84 83 223 224 225 CONECT 85 90 65 86 CONECT 86 85 87 88 CONECT 87 86 226 227 228 CONECT 88 86 89 229 CONECT 89 88 CONECT 90 91 85 230 231 CONECT 91 92 90 232 233 CONECT 92 91 64 94 93 CONECT 93 92 234 235 236 CONECT 94 92 237 CONECT 95 61 64 96 238 CONECT 96 95 239 CONECT 97 35 98 240 241 CONECT 98 97 242 CONECT 99 100 31 34 243 CONECT 100 99 244 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 3 CONECT 107 3 CONECT 108 4 CONECT 109 4 CONECT 110 5 CONECT 111 5 CONECT 112 6 CONECT 113 6 CONECT 114 7 CONECT 115 7 CONECT 116 8 CONECT 117 8 CONECT 118 9 CONECT 119 9 CONECT 120 10 CONECT 121 10 CONECT 122 11 CONECT 123 11 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 13 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 18 CONECT 132 19 CONECT 133 19 CONECT 134 20 CONECT 135 23 CONECT 136 23 CONECT 137 23 CONECT 138 24 CONECT 139 26 CONECT 140 26 CONECT 141 27 CONECT 142 27 CONECT 143 29 CONECT 144 29 CONECT 145 29 CONECT 146 30 CONECT 147 32 CONECT 148 32 CONECT 149 33 CONECT 150 33 CONECT 151 34 CONECT 152 36 CONECT 153 37 CONECT 154 38 CONECT 155 40 CONECT 156 40 CONECT 157 41 CONECT 158 41 CONECT 159 42 CONECT 160 44 CONECT 161 44 CONECT 162 44 CONECT 163 45 CONECT 164 45 CONECT 165 45 CONECT 166 46 CONECT 167 46 CONECT 168 47 CONECT 169 47 CONECT 170 49 CONECT 171 49 CONECT 172 50 CONECT 173 50 CONECT 174 51 CONECT 175 53 CONECT 176 53 CONECT 177 53 CONECT 178 54 CONECT 179 54 CONECT 180 54 CONECT 181 55 CONECT 182 56 CONECT 183 57 CONECT 184 59 CONECT 185 59 CONECT 186 60 CONECT 187 61 CONECT 188 62 CONECT 189 62 CONECT 190 63 CONECT 191 63 CONECT 192 65 CONECT 193 66 CONECT 194 66 CONECT 195 67 CONECT 196 67 CONECT 197 68 CONECT 198 68 CONECT 199 72 CONECT 200 72 CONECT 201 73 CONECT 202 73 CONECT 203 74 CONECT 204 74 CONECT 205 75 CONECT 206 75 CONECT 207 76 CONECT 208 76 CONECT 209 77 CONECT 210 77 CONECT 211 78 CONECT 212 78 CONECT 213 79 CONECT 214 79 CONECT 215 80 CONECT 216 80 CONECT 217 81 CONECT 218 81 CONECT 219 82 CONECT 220 82 CONECT 221 83 CONECT 222 83 CONECT 223 84 CONECT 224 84 CONECT 225 84 CONECT 226 87 CONECT 227 87 CONECT 228 87 CONECT 229 88 CONECT 230 90 CONECT 231 90 CONECT 232 91 CONECT 233 91 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 98 CONECT 243 99 CONECT 244 100 MASTER 0 0 0 0 0 0 0 0 244 0 496 0 END SMILES for NP0040392 (dibelamcandal A)[H]OC([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]1(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[C@]1([H])C(\[H])=C(\C([H])([H])O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0040392 (dibelamcandal A)InChI=1S/C88H144O12/c1-11-13-15-17-19-21-23-25-27-29-31-44-80(93)99-58-36-42-78-74(68(7)62-89)47-53-84(9,97)87(78)56-49-76(82(87)95)71(64-91)41-35-52-86(51-34-39-67(5)6)55-46-70(40-33-38-66(3)4)60-73(86)61-72(65-92)77-50-57-88(83(77)96)79(75(69(8)63-90)48-54-85(88,10)98)43-37-59-100-81(94)45-32-30-28-26-24-22-20-18-16-14-12-2/h35,38-39,41,52,60-63,73,76-79,82-83,91-92,95-98H,11-34,36-37,40,42-51,53-59,64-65H2,1-10H3/b52-35+,71-41-,72-61-,74-68-,75-69-/t73-,76+,77+,78-,79-,82-,83-,84+,85+,86+,87+,88+/m1/s1 3D Structure for NP0040392 (dibelamcandal A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C88H144O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1394.1080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1393.06578 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1R,2S,5S,6R,7Z,10S)-2-[(2E,4E)-5-[(1R,2R)-2-[(1E)-2-[(1R,2S,5S,6S,9Z,10R)-1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-10-[3-(tetradecanoyloxy)propyl]spiro[4.5]decan-2-yl]-3-hydroxyprop-1-en-1-yl]-1,4-bis(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1-hydroxypenta-2,4-dien-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]1(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[C@]1([H])C(\[H])=C(\C([H])([H])O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\[C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@]1([H])O[H])[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H144O12/c1-11-13-15-17-19-21-23-25-27-29-31-44-80(93)99-58-36-42-78-74(68(7)62-89)47-53-84(9,97)87(78)56-49-76(82(87)95)71(64-91)41-35-52-86(51-34-39-67(5)6)55-46-70(40-33-38-66(3)4)60-73(86)61-72(65-92)77-50-57-88(83(77)96)79(75(69(8)63-90)48-54-85(88,10)98)43-37-59-100-81(94)45-32-30-28-26-24-22-20-18-16-14-12-2/h35,38-39,41,52,60-63,73,76-79,82-83,91-92,95-98H,11-34,36-37,40,42-51,53-59,64-65H2,1-10H3/b52-35+,71-41-,72-61-,74-68-,75-69-/t73-,76+,77+,78-,79-,82-,83-,84+,85+,86+,87+,88+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NIKNEQZAABSDFO-SJKFKGQGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Sesquaterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sesquaterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 51039404 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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