Showing NP-Card for Trichobrachin-IB (NP0006247)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:16:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006247 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichobrachin-IB | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichobrachin-IB is found in Trichoderma longibrachiatum. It was first documented in 2006 (PMID: 16541408). Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006247 (Trichobrachin-IB)
Mrv1652307012119043D
268268 0 0 0 0 999 V2000
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M END
3D MOL for NP0006247 (Trichobrachin-IB)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
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128268 1 0
M END
3D SDF for NP0006247 (Trichobrachin-IB)
Mrv1652307012119043D
268268 0 0 0 0 999 V2000
-1.0545 2.6238 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 3.5718 -2.8352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2688 3.2731 -2.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0225 4.1992 -3.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 3.4119 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 3.4237 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 3.4057 -1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 3.4358 1.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9052 1.9417 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 3.6870 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 4.2868 1.6865 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 4.3465 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 3.5487 3.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 5.1922 3.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2671 4.5433 4.9254 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 4.7330 6.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8978 4.2805 9.2575 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9570 2.8461 8.8077 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9914 4.3633 10.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 4.7691 9.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 2.2482 9.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 2.5113 8.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6995 -1.3680 7.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3512 0.2701 7.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 -0.6165 9.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6288 0.0749 9.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -1.2782 8.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 0.1615 8.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -1.3803 6.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.0751 3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2240 -3.3221 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 -0.9871 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 0.1310 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9296 -4.9916 -5.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3834 -8.5834 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6730 -9.4215 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -6.0453 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -6.2450 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -6.4378 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 -9.4133 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -9.1490 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -10.4044 -3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -8.8906 -4.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 -9.6729 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 -6.6244 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6893 -5.1606 -3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 -3.7801 -4.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 -4.2859 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 -4.1611 -5.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3140 -4.6898 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -5.8549 -5.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 -6.4140 -6.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 -3.6411 -9.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 -4.0425 -8.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 -5.3269 -9.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1883 6.4465 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1305 5.9688 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3419 7.2569 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 7.3620 4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 4.4824 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 3.9405 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1021 5.3269 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 1.2781 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 -0.5147 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -2.3217 -3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 -1.1055 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 -1.5345 -4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -1.1465 -5.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 1.8115 -3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8584 0.1757 -4.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 -1.9390 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3078 -1.5634 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6609 -4.3482 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -3.7569 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -3.7254 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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55187 1 0 0 0 0
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56190 1 0 0 0 0
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60193 1 0 0 0 0
61194 1 0 0 0 0
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124267 1 0 0 0 0
128268 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006247
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H140N22O24/c1-27-82(26,73(127)93-46(30-33-51(83)106)60(113)92-48(66(119)120)32-35-53(85)108)103-72(126)80(22,23)102-64(117)55(40(4)5)94-63(116)50-29-28-36-104(50)74(128)81(24,25)100-62(115)49(37-39(2)3)90-54(109)38-86-67(121)75(12,13)101-65(118)56(41(6)7)95-71(125)79(20,21)99-61(114)47(31-34-52(84)107)91-57(110)42(8)87-69(123)77(16,17)97-59(112)44(10)89-70(124)78(18,19)98-58(111)43(9)88-68(122)76(14,15)96-45(11)105/h39-44,46-50,55-56H,27-38H2,1-26H3,(H2,83,106)(H2,84,107)(H2,85,108)(H,86,121)(H,87,123)(H,88,122)(H,89,124)(H,90,109)(H,91,110)(H,92,113)(H,93,127)(H,94,116)(H,95,125)(H,96,105)(H,97,112)(H,98,111)(H,99,114)(H,100,115)(H,101,118)(H,102,117)(H,103,126)(H,119,120)/t42-,43-,44-,46+,47-,48-,49-,50-,55+,56+,82-/m1/s1
> <INCHI_KEY>
HERGFUOOBTVURT-UHFFFAOYSA-N
> <FORMULA>
C82H140N22O24
> <MOLECULAR_WEIGHT>
1818.152
> <EXACT_MASS>
1817.041083476
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
189.47226280986337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2R)-2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]butanoic acid
> <JCHEM_LOGP>
-7.179835202333336
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.48351557124522
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.711007334289757
> <JCHEM_POLAR_SURFACE_AREA>
710.68
> <JCHEM_REFRACTIVITY>
456.22250000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2R)-2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006247 (Trichobrachin-IB)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
-1.0545 2.6238 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006247 (Trichobrachin-IB)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.054 2.624 -1.941 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.283 3.572 -2.835 0.00 0.00 C+0 HETATM 3 C UNK 0 1.269 3.273 -2.572 0.00 0.00 C+0 HETATM 4 C UNK 0 2.022 4.199 -3.362 0.00 0.00 C+0 HETATM 5 N UNK 0 1.275 3.412 -1.116 0.00 0.00 N+0 HETATM 6 C UNK 0 2.523 3.424 -0.416 0.00 0.00 C+0 HETATM 7 O UNK 0 3.584 3.406 -1.066 0.00 0.00 O+0 HETATM 8 C UNK 0 2.535 3.436 1.042 0.00 0.00 C+0 HETATM 9 C UNK 0 2.905 1.942 1.365 0.00 0.00 C+0 HETATM 10 C UNK 0 1.167 3.687 1.632 0.00 0.00 C+0 HETATM 11 N UNK 0 3.497 4.287 1.687 0.00 0.00 N+0 HETATM 12 C UNK 0 3.732 4.346 3.046 0.00 0.00 C+0 HETATM 13 O UNK 0 3.048 3.549 3.816 0.00 0.00 O+0 HETATM 14 C UNK 0 4.666 5.192 3.810 0.00 0.00 C+0 HETATM 15 N UNK 0 5.267 4.543 4.925 0.00 0.00 N+0 HETATM 16 C UNK 0 4.816 4.733 6.245 0.00 0.00 C+0 HETATM 17 O UNK 0 3.814 5.518 6.390 0.00 0.00 O+0 HETATM 18 C UNK 0 5.397 4.111 7.452 0.00 0.00 C+0 HETATM 19 C UNK 0 5.061 4.976 8.634 0.00 0.00 C+0 HETATM 20 C UNK 0 3.898 4.281 9.258 0.00 0.00 C+0 HETATM 21 C UNK 0 3.957 2.846 8.808 0.00 0.00 C+0 HETATM 22 N UNK 0 4.950 2.796 7.775 0.00 0.00 N+0 HETATM 23 C UNK 0 5.424 1.596 7.194 0.00 0.00 C+0 HETATM 24 O UNK 0 6.236 1.771 6.190 0.00 0.00 O+0 HETATM 25 C UNK 0 5.159 0.210 7.526 0.00 0.00 C+0 HETATM 26 C UNK 0 6.529 -0.391 7.955 0.00 0.00 C+0 HETATM 27 C UNK 0 4.232 -0.126 8.613 0.00 0.00 C+0 HETATM 28 N UNK 0 4.788 -0.583 6.332 0.00 0.00 N+0 HETATM 29 C UNK 0 3.669 -0.253 5.649 0.00 0.00 C+0 HETATM 30 O UNK 0 3.004 0.801 6.153 0.00 0.00 O+0 HETATM 31 C UNK 0 3.017 -0.834 4.463 0.00 0.00 C+0 HETATM 32 C UNK 0 3.694 -1.976 3.886 0.00 0.00 C+0 HETATM 33 C UNK 0 5.067 -1.765 3.307 0.00 0.00 C+0 HETATM 34 C UNK 0 5.565 -3.129 2.797 0.00 0.00 C+0 HETATM 35 C UNK 0 4.995 -0.903 2.045 0.00 0.00 C+0 HETATM 36 N UNK 0 1.606 -0.983 4.717 0.00 0.00 N+0 HETATM 37 C UNK 0 0.563 -0.153 4.260 0.00 0.00 C+0 HETATM 38 O UNK 0 0.800 0.812 3.523 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.846 -0.387 4.638 0.00 0.00 C+0 HETATM 40 N UNK 0 -1.819 0.504 4.123 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.805 1.939 4.213 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.815 2.493 4.752 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.929 2.750 3.685 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.639 3.325 4.935 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.933 1.864 3.021 0.00 0.00 C+0 HETATM 46 N UNK 0 -2.549 3.826 2.820 0.00 0.00 N+0 HETATM 47 C UNK 0 -3.446 4.680 2.162 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.711 4.540 2.338 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.083 5.772 1.227 0.00 0.00 C+0 HETATM 50 N UNK 0 -4.255 6.145 0.422 0.00 0.00 N+0 HETATM 51 C UNK 0 -4.401 5.551 -0.861 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.555 4.741 -1.293 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.547 5.832 -1.776 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.882 5.710 -1.140 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.263 7.253 -2.297 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.517 4.957 -2.941 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.525 3.577 -2.837 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.553 3.084 -1.648 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.500 2.576 -3.963 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.211 2.788 -4.746 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.013 1.899 -5.937 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.731 2.315 -6.635 0.00 0.00 C+0 HETATM 63 N UNK 0 -2.268 1.729 -7.823 0.00 0.00 N+0 HETATM 64 O UNK 0 -2.044 3.245 -6.105 0.00 0.00 O+0 HETATM 65 N UNK 0 -5.713 1.259 -3.466 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.142 0.125 -4.166 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.342 0.135 -5.396 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.392 -1.156 -3.460 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.923 -1.398 -3.623 0.00 0.00 C+0 HETATM 70 N UNK 0 -5.794 -2.330 -4.050 0.00 0.00 N+0 HETATM 71 C UNK 0 -5.367 -3.397 -3.179 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.589 -3.218 -1.935 0.00 0.00 O+0 HETATM 73 C UNK 0 -4.707 -4.641 -3.577 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.495 -4.325 -4.388 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.681 -5.482 -4.397 0.00 0.00 C+0 HETATM 76 N UNK 0 -4.422 -5.472 -2.394 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.614 -6.585 -2.417 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.067 -6.931 -3.523 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.290 -7.440 -1.267 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.838 -8.875 -1.523 0.00 0.00 C+0 HETATM 81 N UNK 0 -1.859 -7.561 -1.162 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.908 -8.544 -1.220 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.119 -9.753 -1.391 0.00 0.00 O+0 HETATM 84 C UNK 0 0.533 -8.092 -1.082 0.00 0.00 C+0 HETATM 85 C UNK 0 1.128 -8.446 0.230 0.00 0.00 C+0 HETATM 86 C UNK 0 0.541 -6.599 -1.379 0.00 0.00 C+0 HETATM 87 N UNK 0 1.349 -8.685 -2.128 0.00 0.00 N+0 HETATM 88 C UNK 0 2.660 -8.205 -2.248 0.00 0.00 C+0 HETATM 89 O UNK 0 3.175 -7.360 -1.449 0.00 0.00 O+0 HETATM 90 C UNK 0 3.596 -8.606 -3.374 0.00 0.00 C+0 HETATM 91 C UNK 0 2.773 -9.458 -4.340 0.00 0.00 C+0 HETATM 92 N UNK 0 4.002 -7.377 -3.994 0.00 0.00 N+0 HETATM 93 C UNK 0 5.129 -6.918 -4.641 0.00 0.00 C+0 HETATM 94 O UNK 0 6.172 -7.567 -4.850 0.00 0.00 O+0 HETATM 95 C UNK 0 5.149 -5.481 -5.183 0.00 0.00 C+0 HETATM 96 C UNK 0 5.899 -4.652 -4.198 0.00 0.00 C+0 HETATM 97 C UNK 0 3.708 -5.045 -5.305 0.00 0.00 C+0 HETATM 98 N UNK 0 5.765 -5.483 -6.481 0.00 0.00 N+0 HETATM 99 C UNK 0 5.958 -4.370 -7.312 0.00 0.00 C+0 HETATM 100 C UNK 0 6.562 -4.332 -8.638 0.00 0.00 C+0 HETATM 101 O UNK 0 5.551 -3.245 -6.843 0.00 0.00 O+0 HETATM 102 C UNK 0 -2.546 6.997 1.863 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.203 8.077 0.859 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.342 6.829 2.738 0.00 0.00 C+0 HETATM 105 C UNK 0 5.723 5.815 2.946 0.00 0.00 C+0 HETATM 106 C UNK 0 6.627 6.668 3.815 0.00 0.00 C+0 HETATM 107 C UNK 0 6.604 4.793 2.261 0.00 0.00 C+0 HETATM 108 C UNK 0 1.301 1.820 -2.899 0.00 0.00 C+0 HETATM 109 O UNK 0 0.195 1.227 -3.148 0.00 0.00 O+0 HETATM 110 N UNK 0 2.429 0.971 -2.943 0.00 0.00 N+0 HETATM 111 C UNK 0 2.112 -0.439 -3.241 0.00 0.00 C+0 HETATM 112 C UNK 0 3.330 -1.204 -3.480 0.00 0.00 C+0 HETATM 113 C UNK 0 4.225 -0.869 -4.609 0.00 0.00 C+0 HETATM 114 C UNK 0 4.735 0.498 -4.672 0.00 0.00 C+0 HETATM 115 N UNK 0 6.055 0.848 -4.297 0.00 0.00 N+0 HETATM 116 O UNK 0 3.977 1.430 -5.086 0.00 0.00 O+0 HETATM 117 C UNK 0 1.556 -0.974 -1.884 0.00 0.00 C+0 HETATM 118 O UNK 0 2.318 -0.609 -0.950 0.00 0.00 O+0 HETATM 119 N UNK 0 0.420 -1.702 -1.775 0.00 0.00 N+0 HETATM 120 C UNK 0 -0.267 -2.258 -0.650 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.673 -1.688 -0.612 0.00 0.00 C+0 HETATM 122 C UNK 0 -2.557 -2.064 0.491 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.889 -3.481 0.674 0.00 0.00 C+0 HETATM 124 N UNK 0 -3.728 -3.884 1.720 0.00 0.00 N+0 HETATM 125 O UNK 0 -2.416 -4.313 -0.115 0.00 0.00 O+0 HETATM 126 C UNK 0 0.324 -2.129 0.680 0.00 0.00 C+0 HETATM 127 O UNK 0 1.349 -1.526 0.969 0.00 0.00 O+0 HETATM 128 O UNK 0 -0.361 -2.776 1.751 0.00 0.00 O+0 HETATM 129 H UNK 0 -0.331 1.987 -1.365 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.799 2.004 -2.448 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.598 3.152 -1.118 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.473 3.306 -3.878 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.478 4.625 -2.670 0.00 0.00 H+0 HETATM 134 H UNK 0 3.130 4.094 -3.359 0.00 0.00 H+0 HETATM 135 H UNK 0 1.667 4.330 -4.425 0.00 0.00 H+0 HETATM 136 H UNK 0 1.867 5.251 -2.946 0.00 0.00 H+0 HETATM 137 H UNK 0 0.418 3.521 -0.590 0.00 0.00 H+0 HETATM 138 H UNK 0 3.449 1.951 2.286 0.00 0.00 H+0 HETATM 139 H UNK 0 3.658 1.598 0.575 0.00 0.00 H+0 HETATM 140 H UNK 0 2.055 1.292 1.224 0.00 0.00 H+0 HETATM 141 H UNK 0 0.613 2.733 1.524 0.00 0.00 H+0 HETATM 142 H UNK 0 1.233 4.040 2.674 0.00 0.00 H+0 HETATM 143 H UNK 0 0.654 4.531 1.094 0.00 0.00 H+0 HETATM 144 H UNK 0 4.065 4.924 1.057 0.00 0.00 H+0 HETATM 145 H UNK 0 4.010 6.045 4.187 0.00 0.00 H+0 HETATM 146 H UNK 0 6.082 3.921 4.746 0.00 0.00 H+0 HETATM 147 H UNK 0 6.534 4.120 7.337 0.00 0.00 H+0 HETATM 148 H UNK 0 4.686 5.987 8.319 0.00 0.00 H+0 HETATM 149 H UNK 0 5.908 5.133 9.340 0.00 0.00 H+0 HETATM 150 H UNK 0 3.991 4.363 10.381 0.00 0.00 H+0 HETATM 151 H UNK 0 2.909 4.769 9.044 0.00 0.00 H+0 HETATM 152 H UNK 0 4.134 2.248 9.697 0.00 0.00 H+0 HETATM 153 H UNK 0 2.955 2.511 8.416 0.00 0.00 H+0 HETATM 154 H UNK 0 6.699 -1.368 7.467 0.00 0.00 H+0 HETATM 155 H UNK 0 7.351 0.270 7.656 0.00 0.00 H+0 HETATM 156 H UNK 0 6.515 -0.617 9.050 0.00 0.00 H+0 HETATM 157 H UNK 0 4.629 0.075 9.640 0.00 0.00 H+0 HETATM 158 H UNK 0 4.189 -1.278 8.624 0.00 0.00 H+0 HETATM 159 H UNK 0 3.193 0.162 8.449 0.00 0.00 H+0 HETATM 160 H UNK 0 5.408 -1.380 6.095 0.00 0.00 H+0 HETATM 161 H UNK 0 3.028 0.075 3.724 0.00 0.00 H+0 HETATM 162 H UNK 0 3.857 -2.731 4.729 0.00 0.00 H+0 HETATM 163 H UNK 0 3.093 -2.569 3.154 0.00 0.00 H+0 HETATM 164 H UNK 0 5.806 -1.370 3.969 0.00 0.00 H+0 HETATM 165 H UNK 0 6.686 -2.994 2.723 0.00 0.00 H+0 HETATM 166 H UNK 0 5.381 -3.912 3.523 0.00 0.00 H+0 HETATM 167 H UNK 0 5.224 -3.322 1.767 0.00 0.00 H+0 HETATM 168 H UNK 0 3.951 -0.987 1.649 0.00 0.00 H+0 HETATM 169 H UNK 0 5.286 0.131 2.222 0.00 0.00 H+0 HETATM 170 H UNK 0 5.645 -1.349 1.289 0.00 0.00 H+0 HETATM 171 H UNK 0 1.329 -1.812 5.303 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.888 -0.336 5.752 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.140 -1.426 4.346 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.655 0.107 3.593 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.697 3.467 4.750 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.093 4.233 5.309 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.518 2.555 5.723 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.278 1.143 3.833 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.562 1.262 2.193 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.888 2.381 2.757 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.517 3.955 2.689 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.348 5.337 0.527 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.940 6.815 0.794 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.900 4.891 -0.365 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.264 6.597 -0.623 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.636 5.349 -1.901 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.046 7.647 -2.933 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.020 7.932 -1.438 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.306 7.132 -2.892 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.508 5.393 -3.882 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.294 2.787 -4.701 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.014 3.846 -4.942 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.402 2.469 -4.016 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.775 0.882 -5.552 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.784 1.949 -6.698 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.630 2.040 -8.751 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.541 0.958 -7.864 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.524 1.111 -2.425 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.158 -1.141 -2.385 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.286 -0.691 -4.373 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.043 -2.443 -3.907 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.392 -1.260 -2.628 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.638 -2.486 -5.069 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.716 -4.567 -5.465 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.316 -3.205 -4.415 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.565 -4.751 -4.014 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.607 -5.611 -3.808 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.930 -4.992 -5.339 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.258 -6.507 -4.562 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.886 -5.151 -1.503 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.744 -7.156 -0.340 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.237 -9.392 -2.281 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.905 -8.781 -1.720 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.724 -9.378 -0.516 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.462 -6.559 -0.937 0.00 0.00 H+0 HETATM 216 H UNK 0 0.383 -8.583 1.053 0.00 0.00 H+0 HETATM 217 H UNK 0 1.835 -7.684 0.616 0.00 0.00 H+0 HETATM 218 H UNK 0 1.673 -9.422 0.162 0.00 0.00 H+0 HETATM 219 H UNK 0 0.249 -6.045 -0.489 0.00 0.00 H+0 HETATM 220 H UNK 0 1.498 -6.245 -1.810 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.206 -6.438 -2.201 0.00 0.00 H+0 HETATM 222 H UNK 0 0.975 -9.413 -2.735 0.00 0.00 H+0 HETATM 223 H UNK 0 4.450 -9.149 -2.998 0.00 0.00 H+0 HETATM 224 H UNK 0 2.515 -10.404 -3.814 0.00 0.00 H+0 HETATM 225 H UNK 0 1.900 -8.891 -4.635 0.00 0.00 H+0 HETATM 226 H UNK 0 3.468 -9.673 -5.192 0.00 0.00 H+0 HETATM 227 H UNK 0 3.200 -6.624 -3.925 0.00 0.00 H+0 HETATM 228 H UNK 0 6.689 -5.161 -3.643 0.00 0.00 H+0 HETATM 229 H UNK 0 6.338 -3.780 -4.714 0.00 0.00 H+0 HETATM 230 H UNK 0 5.159 -4.286 -3.429 0.00 0.00 H+0 HETATM 231 H UNK 0 3.663 -4.161 -5.984 0.00 0.00 H+0 HETATM 232 H UNK 0 3.314 -4.690 -4.322 0.00 0.00 H+0 HETATM 233 H UNK 0 3.125 -5.855 -5.759 0.00 0.00 H+0 HETATM 234 H UNK 0 6.109 -6.414 -6.853 0.00 0.00 H+0 HETATM 235 H UNK 0 5.949 -3.641 -9.285 0.00 0.00 H+0 HETATM 236 H UNK 0 7.617 -4.043 -8.660 0.00 0.00 H+0 HETATM 237 H UNK 0 6.478 -5.327 -9.162 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.350 7.446 2.518 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.246 7.843 0.330 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.041 8.285 0.169 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.003 9.004 1.429 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.571 6.648 3.804 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.714 7.780 2.735 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.657 6.066 2.364 0.00 0.00 H+0 HETATM 245 H UNK 0 5.188 6.447 2.193 0.00 0.00 H+0 HETATM 246 H UNK 0 7.130 5.969 4.500 0.00 0.00 H+0 HETATM 247 H UNK 0 7.342 7.257 3.205 0.00 0.00 H+0 HETATM 248 H UNK 0 5.974 7.362 4.378 0.00 0.00 H+0 HETATM 249 H UNK 0 7.442 4.482 2.934 0.00 0.00 H+0 HETATM 250 H UNK 0 6.083 3.941 1.831 0.00 0.00 H+0 HETATM 251 H UNK 0 7.102 5.327 1.403 0.00 0.00 H+0 HETATM 252 H UNK 0 3.368 1.278 -2.733 0.00 0.00 H+0 HETATM 253 H UNK 0 1.249 -0.515 -3.876 0.00 0.00 H+0 HETATM 254 H UNK 0 3.083 -2.322 -3.499 0.00 0.00 H+0 HETATM 255 H UNK 0 3.972 -1.105 -2.523 0.00 0.00 H+0 HETATM 256 H UNK 0 5.142 -1.535 -4.498 0.00 0.00 H+0 HETATM 257 H UNK 0 3.694 -1.147 -5.554 0.00 0.00 H+0 HETATM 258 H UNK 0 6.239 1.812 -3.955 0.00 0.00 H+0 HETATM 259 H UNK 0 6.858 0.176 -4.342 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.082 -1.939 -2.712 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.283 -3.380 -0.826 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.178 -1.999 -1.574 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.535 -0.579 -0.596 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.308 -1.563 1.472 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.575 -1.572 0.260 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.661 -4.348 1.536 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.495 -3.757 2.737 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.030 -3.725 1.969 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 133 CONECT 3 2 4 5 108 CONECT 4 3 134 135 136 CONECT 5 3 6 137 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 138 139 140 CONECT 10 8 141 142 143 CONECT 11 8 12 144 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 105 145 CONECT 15 14 16 146 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 147 CONECT 19 18 20 148 149 CONECT 20 19 21 150 151 CONECT 21 20 22 152 153 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 154 155 156 CONECT 27 25 157 158 159 CONECT 28 25 29 160 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 161 CONECT 32 31 33 162 163 CONECT 33 32 34 35 164 CONECT 34 33 165 166 167 CONECT 35 33 168 169 170 CONECT 36 31 37 171 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 172 173 CONECT 40 39 41 174 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 46 CONECT 44 43 175 176 177 CONECT 45 43 178 179 180 CONECT 46 43 47 181 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 102 182 CONECT 50 49 51 183 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 184 185 186 CONECT 55 53 187 188 189 CONECT 56 53 57 190 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 65 191 CONECT 60 59 61 192 193 CONECT 61 60 62 194 195 CONECT 62 61 63 64 CONECT 63 62 196 197 CONECT 64 62 CONECT 65 59 66 198 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 199 CONECT 69 68 200 201 202 CONECT 70 68 71 203 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 76 CONECT 74 73 204 205 206 CONECT 75 73 207 208 209 CONECT 76 73 77 210 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 81 211 CONECT 80 79 212 213 214 CONECT 81 79 82 215 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 87 CONECT 85 84 216 217 218 CONECT 86 84 219 220 221 CONECT 87 84 88 222 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 223 CONECT 91 90 224 225 226 CONECT 92 90 93 227 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 97 98 CONECT 96 95 228 229 230 CONECT 97 95 231 232 233 CONECT 98 95 99 234 CONECT 99 98 100 101 CONECT 100 99 235 236 237 CONECT 101 99 CONECT 102 49 103 104 238 CONECT 103 102 239 240 241 CONECT 104 102 242 243 244 CONECT 105 14 106 107 245 CONECT 106 105 246 247 248 CONECT 107 105 249 250 251 CONECT 108 3 109 110 CONECT 109 108 CONECT 110 108 111 252 CONECT 111 110 112 117 253 CONECT 112 111 113 254 255 CONECT 113 112 114 256 257 CONECT 114 113 115 116 CONECT 115 114 258 259 CONECT 116 114 CONECT 117 111 118 119 CONECT 118 117 CONECT 119 117 120 260 CONECT 120 119 121 126 261 CONECT 121 120 122 262 263 CONECT 122 121 123 264 265 CONECT 123 122 124 125 CONECT 124 123 266 267 CONECT 125 123 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 268 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 2 CONECT 134 4 CONECT 135 4 CONECT 136 4 CONECT 137 5 CONECT 138 9 CONECT 139 9 CONECT 140 9 CONECT 141 10 CONECT 142 10 CONECT 143 10 CONECT 144 11 CONECT 145 14 CONECT 146 15 CONECT 147 18 CONECT 148 19 CONECT 149 19 CONECT 150 20 CONECT 151 20 CONECT 152 21 CONECT 153 21 CONECT 154 26 CONECT 155 26 CONECT 156 26 CONECT 157 27 CONECT 158 27 CONECT 159 27 CONECT 160 28 CONECT 161 31 CONECT 162 32 CONECT 163 32 CONECT 164 33 CONECT 165 34 CONECT 166 34 CONECT 167 34 CONECT 168 35 CONECT 169 35 CONECT 170 35 CONECT 171 36 CONECT 172 39 CONECT 173 39 CONECT 174 40 CONECT 175 44 CONECT 176 44 CONECT 177 44 CONECT 178 45 CONECT 179 45 CONECT 180 45 CONECT 181 46 CONECT 182 49 CONECT 183 50 CONECT 184 54 CONECT 185 54 CONECT 186 54 CONECT 187 55 CONECT 188 55 CONECT 189 55 CONECT 190 56 CONECT 191 59 CONECT 192 60 CONECT 193 60 CONECT 194 61 CONECT 195 61 CONECT 196 63 CONECT 197 63 CONECT 198 65 CONECT 199 68 CONECT 200 69 CONECT 201 69 CONECT 202 69 CONECT 203 70 CONECT 204 74 CONECT 205 74 CONECT 206 74 CONECT 207 75 CONECT 208 75 CONECT 209 75 CONECT 210 76 CONECT 211 79 CONECT 212 80 CONECT 213 80 CONECT 214 80 CONECT 215 81 CONECT 216 85 CONECT 217 85 CONECT 218 85 CONECT 219 86 CONECT 220 86 CONECT 221 86 CONECT 222 87 CONECT 223 90 CONECT 224 91 CONECT 225 91 CONECT 226 91 CONECT 227 92 CONECT 228 96 CONECT 229 96 CONECT 230 96 CONECT 231 97 CONECT 232 97 CONECT 233 97 CONECT 234 98 CONECT 235 100 CONECT 236 100 CONECT 237 100 CONECT 238 102 CONECT 239 103 CONECT 240 103 CONECT 241 103 CONECT 242 104 CONECT 243 104 CONECT 244 104 CONECT 245 105 CONECT 246 106 CONECT 247 106 CONECT 248 106 CONECT 249 107 CONECT 250 107 CONECT 251 107 CONECT 252 110 CONECT 253 111 CONECT 254 112 CONECT 255 112 CONECT 256 113 CONECT 257 113 CONECT 258 115 CONECT 259 115 CONECT 260 119 CONECT 261 120 CONECT 262 121 CONECT 263 121 CONECT 264 122 CONECT 265 122 CONECT 266 124 CONECT 267 124 CONECT 268 128 MASTER 0 0 0 0 0 0 0 0 268 0 536 0 END SMILES for NP0006247 (Trichobrachin-IB)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0006247 (Trichobrachin-IB)InChI=1S/C82H140N22O24/c1-27-82(26,73(127)93-46(30-33-51(83)106)60(113)92-48(66(119)120)32-35-53(85)108)103-72(126)80(22,23)102-64(117)55(40(4)5)94-63(116)50-29-28-36-104(50)74(128)81(24,25)100-62(115)49(37-39(2)3)90-54(109)38-86-67(121)75(12,13)101-65(118)56(41(6)7)95-71(125)79(20,21)99-61(114)47(31-34-52(84)107)91-57(110)42(8)87-69(123)77(16,17)97-59(112)44(10)89-70(124)78(18,19)98-58(111)43(9)88-68(122)76(14,15)96-45(11)105/h39-44,46-50,55-56H,27-38H2,1-26H3,(H2,83,106)(H2,84,107)(H2,85,108)(H,86,121)(H,87,123)(H,88,122)(H,89,124)(H,90,109)(H,91,110)(H,92,113)(H,93,127)(H,94,116)(H,95,125)(H,96,105)(H,97,112)(H,98,111)(H,99,114)(H,100,115)(H,101,118)(H,102,117)(H,103,126)(H,119,120)/t42-,43-,44-,46+,47-,48-,49-,50-,55+,56+,82-/m1/s1 3D Structure for NP0006247 (Trichobrachin-IB) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H140N22O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1818.1520 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1817.04108 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2R)-2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2R)-2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H140N22O24/c1-27-82(26,73(127)93-46(30-33-51(83)106)60(113)92-48(66(119)120)32-35-53(85)108)103-72(126)80(22,23)102-64(117)55(40(4)5)94-63(116)50-29-28-36-104(50)74(128)81(24,25)100-62(115)49(37-39(2)3)90-54(109)38-86-67(121)75(12,13)101-65(118)56(41(6)7)95-71(125)79(20,21)99-61(114)47(31-34-52(84)107)91-57(110)42(8)87-69(123)77(16,17)97-59(112)44(10)89-70(124)78(18,19)98-58(111)43(9)88-68(122)76(14,15)96-45(11)105/h39-44,46-50,55-56H,27-38H2,1-26H3,(H2,83,106)(H2,84,107)(H2,85,108)(H,86,121)(H,87,123)(H,88,122)(H,89,124)(H,90,109)(H,91,110)(H,92,113)(H,93,127)(H,94,116)(H,95,125)(H,96,105)(H,97,112)(H,98,111)(H,99,114)(H,100,115)(H,101,118)(H,102,117)(H,103,126)(H,119,120) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HERGFUOOBTVURT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002462 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444765 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583780 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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