Showing NP-Card for Hypelcin B-V (NP0022679)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:52:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022679 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypelcin B-V | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypelcin B-V is found in Trichoderma peltatum. It was first documented in 1994 (PMID: 8069957). Based on a literature review very few articles have been published on Hypelcin B-V. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022679 (Hypelcin B-V)
Mrv1652307042108103D
288289 0 0 0 0 999 V2000
4.9978 3.2161 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022679 (Hypelcin B-V)
RDKit 3D
288289 0 0 0 0 0 0 0 0999 V2000
4.9978 3.2161 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 3.5921 8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5518 -6.8653 4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4245 -6.9589 7.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4482 -5.6755 7.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -7.7625 5.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -7.4185 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -6.7806 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3591 -5.0695 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2113 -2.3783 7.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7701 -3.3277 7.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9904 0.7669 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2510 8.2382 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4240 -8.5486 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
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136287 1 0
136288 1 0
M END
3D SDF for NP0022679 (Hypelcin B-V)
Mrv1652307042108103D
288289 0 0 0 0 999 V2000
4.9978 3.2161 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 3.5921 8.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7355 2.3873 8.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2595 1.2183 7.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 2.7100 7.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7927 3.7724 8.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8407 3.3529 9.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 3.1801 6.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.5240 5.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 1.4028 5.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 3.0139 3.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6887 4.0361 3.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4068 5.1764 4.8491 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5338 6.1371 4.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 7.4252 5.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 5.8103 4.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 1.9077 2.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 1.6539 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 2.4607 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 0.5867 0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8219 0.6857 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0578 -0.4028 -0.7744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9629 -1.7634 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -2.7105 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 -2.0866 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 0.5954 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -0.3621 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 -1.2991 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -0.2418 -1.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8257 -0.2350 -2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 1.0701 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -1.3694 -1.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 -2.7081 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -2.9102 -1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 -3.8409 -1.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8785 -3.7253 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -3.8725 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -5.0932 -1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -5.2765 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -4.2738 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -6.4867 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8545 -6.3306 1.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -5.8551 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 -5.5335 2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -5.7637 3.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2821 -5.3339 3.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2584 -3.9109 4.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1911 -3.9034 5.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1738 -4.9652 4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -4.9827 5.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -3.9811 6.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 -5.8021 5.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3855 -6.4662 7.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 -6.9419 4.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 -4.8838 5.9653 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -3.7172 5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -3.4862 4.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9009 -2.7517 5.3363 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1509 -2.4694 6.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1605 -3.4515 4.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -1.5290 4.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -0.7233 4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 -1.1815 5.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 0.5138 4.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0644 1.1635 3.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 2.3878 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 2.7891 2.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.2054 1.5773 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2446 4.2259 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 2.2625 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 3.8206 0.4949 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 4.6384 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 4.9476 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 5.1598 -0.8762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1188 6.0829 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7993 6.7192 -2.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9717 7.6492 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 5.6621 -3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 5.7792 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 5.0658 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 3.8387 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 5.4607 -0.9954 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3051 5.5042 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 6.9067 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 4.6054 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 4.7654 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 5.6274 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 3.9384 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7754 5.0334 1.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7797 4.3984 2.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4994 5.3339 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4746 4.8712 3.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 6.5659 2.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 3.4656 -0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 2.1934 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 1.5335 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 1.6986 -0.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0984 2.7166 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 1.5000 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 0.4432 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 -0.7654 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -0.7586 -0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.0178 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5439 -1.9022 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.3006 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 -3.1494 -0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -3.6696 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0022679
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[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(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(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])([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])[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])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C89H152N22O25/c1-29-47(6)54(44-112)95-63(120)50(34-37-57(90)114)94-64(121)51(36-39-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(46(4)5)99-67(124)55-32-30-40-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)53(42-45(2)3)98-72(129)82(13,14)103-65(122)52(35-38-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-33-31-41-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,121)(H,95,120)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t47-,48+,50-,51+,52+,53-,54+,55-,56-,61-/m0/s1
> <INCHI_KEY>
QGUHRNOJGDNPNL-UHFFFAOYSA-N
> <FORMULA>
C89H152N22O25
> <MOLECULAR_WEIGHT>
1930.324
> <EXACT_MASS>
1929.129898482
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
288
> <JCHEM_AVERAGE_POLARIZABILITY>
201.81888251866928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid
> <JCHEM_LOGP>
-6.16944250433333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.418512459925479
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.094693757036834
> <JCHEM_POLAR_SURFACE_AREA>
708.1299999999999
> <JCHEM_REFRACTIVITY>
489.023
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022679 (Hypelcin B-V)
RDKit 3D
288289 0 0 0 0 0 0 0 0999 V2000
4.9978 3.2161 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 3.5921 8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 2.3873 8.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2595 1.2183 7.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 2.7100 7.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7927 3.7724 8.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 3.3529 9.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 3.1801 6.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.5240 5.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 1.4028 5.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 3.0139 3.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6887 4.0361 3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 5.1764 4.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 6.1371 4.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 7.4252 5.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 5.8103 4.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 1.9077 2.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 1.6539 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 2.4607 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 0.5867 0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8219 0.6857 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 -0.4028 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -1.7634 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -2.7105 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 -2.0866 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 0.5954 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -0.3621 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 -1.2991 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -0.2418 -1.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8257 -0.2350 -2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 1.0701 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -1.3694 -1.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 -2.7081 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -2.9102 -1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 -3.8409 -1.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8785 -3.7253 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -3.8725 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -5.0932 -1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -5.2765 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -4.2738 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -6.4867 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8545 -6.3306 1.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -5.8551 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 -5.5335 2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -5.7637 3.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2821 -5.3339 3.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -3.9109 4.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -3.9034 5.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -4.9652 4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -4.9827 5.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -3.9811 6.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 -5.8021 5.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3855 -6.4662 7.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 -6.9419 4.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 -4.8838 5.9653 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -3.7172 5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -3.4862 4.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9009 -2.7517 5.3363 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1509 -2.4694 6.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1605 -3.4515 4.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -1.5290 4.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -0.7233 4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 -1.1815 5.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 0.5138 4.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 1.1635 3.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 2.3878 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 2.7891 2.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.2054 1.5773 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2446 4.2259 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 2.2625 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 3.8206 0.4949 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 4.6384 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 4.9476 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 5.1598 -0.8762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1188 6.0829 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 6.7192 -2.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9717 7.6492 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 5.6621 -3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 5.7792 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 5.0658 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 3.8387 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 5.4607 -0.9954 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3051 5.5042 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 6.9067 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 4.6054 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 4.7654 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 5.6274 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 3.9384 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7754 5.0334 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 4.3984 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 5.3339 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4746 4.8712 3.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 6.5659 2.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 3.4656 -0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 2.1934 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 1.5335 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 1.6986 -0.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0984 2.7166 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 1.5000 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 0.4432 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 -0.7654 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -0.7586 -0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.0178 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5439 -1.9022 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.3006 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 -3.1494 -0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -3.6696 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -3.1254 -1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 -4.8668 -2.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4397 -5.2940 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -4.6801 -3.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -4.0347 -4.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 -3.6154 -4.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 -3.8034 -5.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9531 -3.1358 -5.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -5.1766 -6.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 -3.0186 -6.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4797 -3.4768 -6.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8173 -4.6473 -6.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4633 -2.7292 -7.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7051 -3.4140 -9.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5404 -2.3020 -10.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 -1.4295 -9.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0090 -1.4069 -8.0947 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0800 -0.2748 -7.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5672 -0.4000 -6.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.0832 -7.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1588 1.0195 -8.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5131 1.5959 -8.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 1.9990 -6.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3589 3.3426 -6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4728 4.2770 -5.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 3.7819 -7.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -6.8575 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2214 -7.1577 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -8.0252 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 2.6748 7.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 2.6148 9.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 4.1582 8.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 3.9464 6.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 4.3939 8.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 2.0318 9.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 0.3386 7.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 1.0895 7.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 1.4375 6.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.7760 7.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 3.9591 8.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 4.7488 8.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 3.5474 10.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 4.0939 6.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 3.4641 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 3.5581 4.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 4.4551 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 5.6434 4.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 4.8037 5.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 8.0088 5.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 7.8129 5.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 1.3155 3.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -0.3766 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 0.5492 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 1.6409 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -0.2057 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -0.3240 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -2.9884 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 1.3391 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 -0.6632 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 0.8212 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -0.8989 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 1.6406 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 1.7166 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 0.9734 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 -1.1556 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8762 -3.3227 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 -4.7433 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 -3.0983 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8393 -3.7797 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5736 -4.7841 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 -2.9333 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -5.7997 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -7.2946 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -6.6300 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -6.8653 4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 -5.9689 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 -5.2440 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -3.1787 3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 -3.6077 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 -2.9236 5.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -4.1970 6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -6.9589 7.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 -7.1836 7.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -5.6755 7.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -7.7625 5.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -7.4185 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -6.7806 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3591 -5.0695 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2113 -2.3783 7.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7701 -3.3277 7.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7785 -1.5676 6.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0279 -4.5499 4.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1551 -3.3412 3.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0743 -3.1341 5.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4426 -1.2292 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 0.4472 3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 1.2527 4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 0.7669 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8013 3.6148 3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6065 4.9292 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022679 (Hypelcin B-V)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.998 3.216 8.534 0.00 0.00 C+0 HETATM 2 C UNK 0 3.620 3.592 8.003 0.00 0.00 C+0 HETATM 3 C UNK 0 2.736 2.387 8.079 0.00 0.00 C+0 HETATM 4 C UNK 0 3.260 1.218 7.247 0.00 0.00 C+0 HETATM 5 C UNK 0 1.302 2.710 7.679 0.00 0.00 C+0 HETATM 6 C UNK 0 0.793 3.772 8.644 0.00 0.00 C+0 HETATM 7 O UNK 0 0.841 3.353 9.968 0.00 0.00 O+0 HETATM 8 N UNK 0 1.220 3.180 6.321 0.00 0.00 N+0 HETATM 9 C UNK 0 0.581 2.524 5.266 0.00 0.00 C+0 HETATM 10 O UNK 0 0.052 1.403 5.535 0.00 0.00 O+0 HETATM 11 C UNK 0 0.468 3.014 3.888 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.689 4.036 3.896 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.407 5.176 4.849 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.534 6.137 4.816 0.00 0.00 C+0 HETATM 15 N UNK 0 -1.377 7.425 5.375 0.00 0.00 N+0 HETATM 16 O UNK 0 -2.608 5.810 4.302 0.00 0.00 O+0 HETATM 17 N UNK 0 0.056 1.908 2.998 0.00 0.00 N+0 HETATM 18 C UNK 0 0.792 1.654 1.818 0.00 0.00 C+0 HETATM 19 O UNK 0 1.778 2.461 1.603 0.00 0.00 O+0 HETATM 20 C UNK 0 0.552 0.587 0.844 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.822 0.686 0.253 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.058 -0.403 -0.774 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.963 -1.763 -0.271 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.769 -2.711 -1.073 0.00 0.00 O+0 HETATM 25 O UNK 0 -1.077 -2.087 1.072 0.00 0.00 O+0 HETATM 26 N UNK 0 1.561 0.595 -0.204 0.00 0.00 N+0 HETATM 27 C UNK 0 2.587 -0.362 -0.305 0.00 0.00 C+0 HETATM 28 O UNK 0 2.731 -1.299 0.493 0.00 0.00 O+0 HETATM 29 C UNK 0 3.556 -0.242 -1.442 0.00 0.00 C+0 HETATM 30 C UNK 0 2.826 -0.235 -2.755 0.00 0.00 C+0 HETATM 31 C UNK 0 4.310 1.070 -1.327 0.00 0.00 C+0 HETATM 32 N UNK 0 4.482 -1.369 -1.434 0.00 0.00 N+0 HETATM 33 C UNK 0 4.022 -2.708 -1.505 0.00 0.00 C+0 HETATM 34 O UNK 0 2.785 -2.910 -1.582 0.00 0.00 O+0 HETATM 35 C UNK 0 4.949 -3.841 -1.484 0.00 0.00 C+0 HETATM 36 C UNK 0 5.878 -3.725 -0.292 0.00 0.00 C+0 HETATM 37 C UNK 0 5.752 -3.873 -2.776 0.00 0.00 C+0 HETATM 38 N UNK 0 4.194 -5.093 -1.321 0.00 0.00 N+0 HETATM 39 C UNK 0 3.321 -5.277 -0.235 0.00 0.00 C+0 HETATM 40 O UNK 0 3.191 -4.274 0.552 0.00 0.00 O+0 HETATM 41 C UNK 0 2.560 -6.487 0.103 0.00 0.00 C+0 HETATM 42 N UNK 0 1.855 -6.331 1.390 0.00 0.00 N+0 HETATM 43 C UNK 0 2.479 -5.855 2.572 0.00 0.00 C+0 HETATM 44 O UNK 0 3.660 -5.534 2.518 0.00 0.00 O+0 HETATM 45 C UNK 0 1.695 -5.764 3.825 0.00 0.00 C+0 HETATM 46 C UNK 0 0.282 -5.334 3.527 0.00 0.00 C+0 HETATM 47 C UNK 0 0.258 -3.911 4.035 0.00 0.00 C+0 HETATM 48 C UNK 0 1.191 -3.903 5.187 0.00 0.00 C+0 HETATM 49 N UNK 0 2.174 -4.965 4.869 0.00 0.00 N+0 HETATM 50 C UNK 0 3.349 -4.983 5.639 0.00 0.00 C+0 HETATM 51 O UNK 0 3.399 -3.981 6.525 0.00 0.00 O+0 HETATM 52 C UNK 0 4.532 -5.802 5.732 0.00 0.00 C+0 HETATM 53 C UNK 0 4.386 -6.466 7.190 0.00 0.00 C+0 HETATM 54 C UNK 0 4.802 -6.942 4.881 0.00 0.00 C+0 HETATM 55 N UNK 0 5.658 -4.884 5.965 0.00 0.00 N+0 HETATM 56 C UNK 0 5.801 -3.717 5.163 0.00 0.00 C+0 HETATM 57 O UNK 0 4.957 -3.486 4.273 0.00 0.00 O+0 HETATM 58 C UNK 0 6.901 -2.752 5.336 0.00 0.00 C+0 HETATM 59 C UNK 0 7.151 -2.469 6.784 0.00 0.00 C+0 HETATM 60 C UNK 0 8.161 -3.451 4.791 0.00 0.00 C+0 HETATM 61 N UNK 0 6.718 -1.529 4.542 0.00 0.00 N+0 HETATM 62 C UNK 0 5.574 -0.723 4.674 0.00 0.00 C+0 HETATM 63 O UNK 0 4.705 -1.182 5.528 0.00 0.00 O+0 HETATM 64 C UNK 0 5.196 0.514 4.038 0.00 0.00 C+0 HETATM 65 N UNK 0 6.064 1.163 3.126 0.00 0.00 N+0 HETATM 66 C UNK 0 5.654 2.388 2.504 0.00 0.00 C+0 HETATM 67 O UNK 0 4.482 2.789 2.827 0.00 0.00 O+0 HETATM 68 C UNK 0 6.397 3.205 1.577 0.00 0.00 C+0 HETATM 69 C UNK 0 7.245 4.226 2.362 0.00 0.00 C+0 HETATM 70 C UNK 0 7.487 2.263 0.977 0.00 0.00 C+0 HETATM 71 N UNK 0 5.718 3.821 0.495 0.00 0.00 N+0 HETATM 72 C UNK 0 4.575 4.638 0.447 0.00 0.00 C+0 HETATM 73 O UNK 0 3.958 4.948 1.485 0.00 0.00 O+0 HETATM 74 C UNK 0 4.061 5.160 -0.876 0.00 0.00 C+0 HETATM 75 C UNK 0 5.119 6.083 -1.373 0.00 0.00 C+0 HETATM 76 C UNK 0 4.799 6.719 -2.709 0.00 0.00 C+0 HETATM 77 C UNK 0 5.972 7.649 -3.077 0.00 0.00 C+0 HETATM 78 C UNK 0 4.848 5.662 -3.827 0.00 0.00 C+0 HETATM 79 N UNK 0 2.770 5.779 -0.756 0.00 0.00 N+0 HETATM 80 C UNK 0 1.574 5.066 -1.006 0.00 0.00 C+0 HETATM 81 O UNK 0 1.763 3.839 -1.297 0.00 0.00 O+0 HETATM 82 C UNK 0 0.189 5.461 -0.995 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.305 5.504 -2.453 0.00 0.00 C+0 HETATM 84 C UNK 0 0.098 6.907 -0.508 0.00 0.00 C+0 HETATM 85 N UNK 0 -0.707 4.605 -0.300 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.127 4.765 -0.428 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.638 5.627 -1.191 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.074 3.938 0.332 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.775 5.033 1.238 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.780 4.398 2.108 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.499 5.334 2.973 0.00 0.00 C+0 HETATM 92 N UNK 0 -6.475 4.871 3.876 0.00 0.00 N+0 HETATM 93 O UNK 0 -5.261 6.566 2.926 0.00 0.00 O+0 HETATM 94 N UNK 0 -4.231 3.466 -0.424 0.00 0.00 N+0 HETATM 95 C UNK 0 -4.804 2.193 -0.088 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.272 1.534 0.809 0.00 0.00 O+0 HETATM 97 C UNK 0 -5.995 1.699 -0.785 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.098 2.717 -0.667 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.730 1.500 -2.283 0.00 0.00 C+0 HETATM 100 N UNK 0 -6.455 0.443 -0.195 0.00 0.00 N+0 HETATM 101 C UNK 0 -5.709 -0.765 -0.328 0.00 0.00 C+0 HETATM 102 O UNK 0 -4.645 -0.759 -0.999 0.00 0.00 O+0 HETATM 103 C UNK 0 -6.149 -2.018 0.297 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.544 -1.902 0.888 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.186 -2.301 1.473 0.00 0.00 C+0 HETATM 106 N UNK 0 -6.038 -3.149 -0.575 0.00 0.00 N+0 HETATM 107 C UNK 0 -4.918 -3.670 -1.234 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.800 -3.125 -1.101 0.00 0.00 O+0 HETATM 109 C UNK 0 -5.005 -4.867 -2.114 0.00 0.00 C+0 HETATM 110 C UNK 0 -6.440 -5.294 -2.356 0.00 0.00 C+0 HETATM 111 N UNK 0 -4.277 -4.680 -3.351 0.00 0.00 N+0 HETATM 112 C UNK 0 -4.918 -4.035 -4.439 0.00 0.00 C+0 HETATM 113 O UNK 0 -6.120 -3.615 -4.311 0.00 0.00 O+0 HETATM 114 C UNK 0 -4.286 -3.803 -5.747 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.953 -3.136 -5.694 0.00 0.00 C+0 HETATM 116 C UNK 0 -4.081 -5.177 -6.396 0.00 0.00 C+0 HETATM 117 N UNK 0 -5.201 -3.019 -6.576 0.00 0.00 N+0 HETATM 118 C UNK 0 -6.480 -3.477 -6.954 0.00 0.00 C+0 HETATM 119 O UNK 0 -6.817 -4.647 -6.560 0.00 0.00 O+0 HETATM 120 C UNK 0 -7.463 -2.729 -7.754 0.00 0.00 C+0 HETATM 121 C UNK 0 -7.705 -3.414 -9.078 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.540 -2.302 -10.122 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.473 -1.430 -9.427 0.00 0.00 C+0 HETATM 124 N UNK 0 -7.009 -1.407 -8.095 0.00 0.00 N+0 HETATM 125 C UNK 0 -7.080 -0.275 -7.252 0.00 0.00 C+0 HETATM 126 O UNK 0 -7.567 -0.400 -6.077 0.00 0.00 O+0 HETATM 127 C UNK 0 -6.619 1.083 -7.631 0.00 0.00 C+0 HETATM 128 C UNK 0 -5.159 1.020 -8.101 0.00 0.00 C+0 HETATM 129 C UNK 0 -7.513 1.596 -8.735 0.00 0.00 C+0 HETATM 130 N UNK 0 -6.737 1.999 -6.514 0.00 0.00 N+0 HETATM 131 C UNK 0 -6.359 3.343 -6.631 0.00 0.00 C+0 HETATM 132 C UNK 0 -6.473 4.277 -5.496 0.00 0.00 C+0 HETATM 133 O UNK 0 -5.913 3.782 -7.704 0.00 0.00 O+0 HETATM 134 C UNK 0 1.596 -6.857 -0.951 0.00 0.00 C+0 HETATM 135 C UNK 0 2.221 -7.158 -2.269 0.00 0.00 C+0 HETATM 136 C UNK 0 0.696 -8.025 -0.512 0.00 0.00 C+0 HETATM 137 H UNK 0 5.527 2.675 7.753 0.00 0.00 H+0 HETATM 138 H UNK 0 4.852 2.615 9.479 0.00 0.00 H+0 HETATM 139 H UNK 0 5.530 4.158 8.799 0.00 0.00 H+0 HETATM 140 H UNK 0 3.777 3.946 6.965 0.00 0.00 H+0 HETATM 141 H UNK 0 3.254 4.394 8.692 0.00 0.00 H+0 HETATM 142 H UNK 0 2.716 2.032 9.126 0.00 0.00 H+0 HETATM 143 H UNK 0 2.644 0.339 7.580 0.00 0.00 H+0 HETATM 144 H UNK 0 4.316 1.089 7.453 0.00 0.00 H+0 HETATM 145 H UNK 0 2.999 1.438 6.191 0.00 0.00 H+0 HETATM 146 H UNK 0 0.738 1.776 7.807 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.302 3.959 8.430 0.00 0.00 H+0 HETATM 148 H UNK 0 1.265 4.749 8.475 0.00 0.00 H+0 HETATM 149 H UNK 0 1.737 3.547 10.325 0.00 0.00 H+0 HETATM 150 H UNK 0 1.720 4.094 6.123 0.00 0.00 H+0 HETATM 151 H UNK 0 1.349 3.464 3.451 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.632 3.558 4.247 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.869 4.455 2.912 0.00 0.00 H+0 HETATM 154 H UNK 0 0.575 5.643 4.703 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.421 4.804 5.917 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.522 8.009 5.192 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.142 7.813 5.994 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.773 1.315 3.244 0.00 0.00 H+0 HETATM 159 H UNK 0 0.619 -0.377 1.431 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.560 0.549 1.059 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.980 1.641 -0.255 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.037 -0.206 -1.232 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.320 -0.324 -1.615 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.753 -2.988 1.379 0.00 0.00 H+0 HETATM 165 H UNK 0 1.490 1.339 -0.914 0.00 0.00 H+0 HETATM 166 H UNK 0 3.547 -0.663 -3.523 0.00 0.00 H+0 HETATM 167 H UNK 0 2.557 0.821 -3.065 0.00 0.00 H+0 HETATM 168 H UNK 0 1.972 -0.899 -2.713 0.00 0.00 H+0 HETATM 169 H UNK 0 3.845 1.641 -0.468 0.00 0.00 H+0 HETATM 170 H UNK 0 4.111 1.717 -2.225 0.00 0.00 H+0 HETATM 171 H UNK 0 5.369 0.973 -1.092 0.00 0.00 H+0 HETATM 172 H UNK 0 5.495 -1.156 -1.373 0.00 0.00 H+0 HETATM 173 H UNK 0 6.876 -3.323 -0.576 0.00 0.00 H+0 HETATM 174 H UNK 0 5.988 -4.743 0.166 0.00 0.00 H+0 HETATM 175 H UNK 0 5.370 -3.098 0.456 0.00 0.00 H+0 HETATM 176 H UNK 0 6.839 -3.780 -2.525 0.00 0.00 H+0 HETATM 177 H UNK 0 5.574 -4.784 -3.370 0.00 0.00 H+0 HETATM 178 H UNK 0 5.496 -2.933 -3.350 0.00 0.00 H+0 HETATM 179 H UNK 0 4.376 -5.800 -2.052 0.00 0.00 H+0 HETATM 180 H UNK 0 3.337 -7.295 0.248 0.00 0.00 H+0 HETATM 181 H UNK 0 0.858 -6.630 1.357 0.00 0.00 H+0 HETATM 182 H UNK 0 1.552 -6.865 4.207 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.488 -5.969 4.003 0.00 0.00 H+0 HETATM 184 H UNK 0 0.169 -5.244 2.428 0.00 0.00 H+0 HETATM 185 H UNK 0 0.623 -3.179 3.271 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.775 -3.608 4.300 0.00 0.00 H+0 HETATM 187 H UNK 0 1.713 -2.924 5.327 0.00 0.00 H+0 HETATM 188 H UNK 0 0.639 -4.197 6.106 0.00 0.00 H+0 HETATM 189 H UNK 0 3.425 -6.959 7.241 0.00 0.00 H+0 HETATM 190 H UNK 0 5.207 -7.184 7.312 0.00 0.00 H+0 HETATM 191 H UNK 0 4.448 -5.676 7.935 0.00 0.00 H+0 HETATM 192 H UNK 0 5.308 -7.763 5.480 0.00 0.00 H+0 HETATM 193 H UNK 0 3.870 -7.418 4.495 0.00 0.00 H+0 HETATM 194 H UNK 0 5.465 -6.781 3.996 0.00 0.00 H+0 HETATM 195 H UNK 0 6.359 -5.069 6.713 0.00 0.00 H+0 HETATM 196 H UNK 0 6.211 -2.378 7.369 0.00 0.00 H+0 HETATM 197 H UNK 0 7.770 -3.328 7.176 0.00 0.00 H+0 HETATM 198 H UNK 0 7.779 -1.568 6.891 0.00 0.00 H+0 HETATM 199 H UNK 0 8.028 -4.550 4.970 0.00 0.00 H+0 HETATM 200 H UNK 0 8.155 -3.341 3.681 0.00 0.00 H+0 HETATM 201 H UNK 0 9.074 -3.134 5.284 0.00 0.00 H+0 HETATM 202 H UNK 0 7.443 -1.229 3.862 0.00 0.00 H+0 HETATM 203 H UNK 0 4.185 0.447 3.542 0.00 0.00 H+0 HETATM 204 H UNK 0 4.987 1.253 4.891 0.00 0.00 H+0 HETATM 205 H UNK 0 6.990 0.767 2.897 0.00 0.00 H+0 HETATM 206 H UNK 0 7.801 3.615 3.116 0.00 0.00 H+0 HETATM 207 H UNK 0 6.606 4.929 2.896 0.00 0.00 H+0 HETATM 208 H UNK 0 7.995 4.674 1.712 0.00 0.00 H+0 HETATM 209 H UNK 0 8.372 2.215 1.624 0.00 0.00 H+0 HETATM 210 H UNK 0 7.703 2.662 -0.016 0.00 0.00 H+0 HETATM 211 H UNK 0 6.996 1.268 0.833 0.00 0.00 H+0 HETATM 212 H UNK 0 6.151 3.637 -0.478 0.00 0.00 H+0 HETATM 213 H UNK 0 3.942 4.286 -1.536 0.00 0.00 H+0 HETATM 214 H UNK 0 6.048 5.472 -1.571 0.00 0.00 H+0 HETATM 215 H UNK 0 5.456 6.831 -0.628 0.00 0.00 H+0 HETATM 216 H UNK 0 3.833 7.205 -2.772 0.00 0.00 H+0 HETATM 217 H UNK 0 6.860 7.072 -3.400 0.00 0.00 H+0 HETATM 218 H UNK 0 6.251 8.238 -2.205 0.00 0.00 H+0 HETATM 219 H UNK 0 5.570 8.266 -3.909 0.00 0.00 H+0 HETATM 220 H UNK 0 5.902 5.278 -3.913 0.00 0.00 H+0 HETATM 221 H UNK 0 4.241 4.795 -3.594 0.00 0.00 H+0 HETATM 222 H UNK 0 4.621 6.163 -4.775 0.00 0.00 H+0 HETATM 223 H UNK 0 2.683 6.779 -0.474 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.805 6.458 -2.680 0.00 0.00 H+0 HETATM 225 H UNK 0 0.552 5.412 -3.149 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.949 4.612 -2.673 0.00 0.00 H+0 HETATM 227 H UNK 0 0.691 7.512 -1.230 0.00 0.00 H+0 HETATM 228 H UNK 0 0.474 7.007 0.524 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.956 7.215 -0.613 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.342 3.856 0.310 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.660 3.182 0.989 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.323 5.656 0.473 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.021 5.664 1.669 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.557 3.897 1.462 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.319 3.554 2.670 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.167 4.139 3.572 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.567 5.205 4.856 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.642 4.011 -1.182 0.00 0.00 H+0 HETATM 239 H UNK 0 -7.961 2.437 -1.299 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.489 2.768 0.385 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.709 3.703 -1.010 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.983 2.371 -2.887 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.611 1.385 -2.374 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.236 0.624 -2.683 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.346 0.414 0.333 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.614 -1.118 1.660 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.721 -2.886 1.417 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.328 -1.827 0.116 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.408 -3.356 1.767 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.165 -2.256 1.071 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.359 -1.625 2.303 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.973 -3.663 -0.736 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.539 -5.790 -1.647 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.480 -6.036 -3.193 0.00 0.00 H+0 HETATM 255 H UNK 0 -6.737 -5.926 -1.454 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.150 -4.486 -2.510 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.309 -5.014 -3.428 0.00 0.00 H+0 HETATM 258 H UNK 0 -2.980 -2.219 -6.318 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.667 -2.792 -4.676 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.133 -3.784 -6.106 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.736 -5.941 -5.907 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.044 -5.498 -6.178 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.208 -5.132 -7.479 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.891 -2.082 -6.893 0.00 0.00 H+0 HETATM 265 H UNK 0 -8.472 -2.700 -7.253 0.00 0.00 H+0 HETATM 266 H UNK 0 -8.726 -3.853 -9.145 0.00 0.00 H+0 HETATM 267 H UNK 0 -6.926 -4.183 -9.254 0.00 0.00 H+0 HETATM 268 H UNK 0 -8.476 -1.727 -10.093 0.00 0.00 H+0 HETATM 269 H UNK 0 -7.232 -2.665 -11.094 0.00 0.00 H+0 HETATM 270 H UNK 0 -6.332 -0.469 -9.908 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.514 -2.005 -9.431 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.815 -0.022 -8.071 0.00 0.00 H+0 HETATM 273 H UNK 0 -4.535 1.648 -7.450 0.00 0.00 H+0 HETATM 274 H UNK 0 -5.111 1.448 -9.119 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.187 2.388 -8.297 0.00 0.00 H+0 HETATM 276 H UNK 0 -6.935 2.087 -9.540 0.00 0.00 H+0 HETATM 277 H UNK 0 -8.160 0.788 -9.077 0.00 0.00 H+0 HETATM 278 H UNK 0 -7.110 1.642 -5.620 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.547 4.360 -4.905 0.00 0.00 H+0 HETATM 280 H UNK 0 -7.293 3.935 -4.837 0.00 0.00 H+0 HETATM 281 H UNK 0 -6.806 5.260 -5.902 0.00 0.00 H+0 HETATM 282 H UNK 0 0.879 -5.999 -1.147 0.00 0.00 H+0 HETATM 283 H UNK 0 3.142 -7.762 -2.204 0.00 0.00 H+0 HETATM 284 H UNK 0 2.309 -6.283 -2.940 0.00 0.00 H+0 HETATM 285 H UNK 0 1.511 -7.840 -2.859 0.00 0.00 H+0 HETATM 286 H UNK 0 1.262 -8.696 0.173 0.00 0.00 H+0 HETATM 287 H UNK 0 0.424 -8.549 -1.445 0.00 0.00 H+0 HETATM 288 H UNK 0 -0.201 -7.618 -0.059 0.00 0.00 H+0 CONECT 1 2 137 138 139 CONECT 2 1 3 140 141 CONECT 3 2 4 5 142 CONECT 4 3 143 144 145 CONECT 5 3 6 8 146 CONECT 6 5 7 147 148 CONECT 7 6 149 CONECT 8 5 9 150 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 151 CONECT 12 11 13 152 153 CONECT 13 12 14 154 155 CONECT 14 13 15 16 CONECT 15 14 156 157 CONECT 16 14 CONECT 17 11 18 158 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 26 159 CONECT 21 20 22 160 161 CONECT 22 21 23 162 163 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 164 CONECT 26 20 27 165 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 32 CONECT 30 29 166 167 168 CONECT 31 29 169 170 171 CONECT 32 29 33 172 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 38 CONECT 36 35 173 174 175 CONECT 37 35 176 177 178 CONECT 38 35 39 179 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 134 180 CONECT 42 41 43 181 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 49 182 CONECT 46 45 47 183 184 CONECT 47 46 48 185 186 CONECT 48 47 49 187 188 CONECT 49 48 50 45 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 55 CONECT 53 52 189 190 191 CONECT 54 52 192 193 194 CONECT 55 52 56 195 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 60 61 CONECT 59 58 196 197 198 CONECT 60 58 199 200 201 CONECT 61 58 62 202 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 203 204 CONECT 65 64 66 205 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 71 CONECT 69 68 206 207 208 CONECT 70 68 209 210 211 CONECT 71 68 72 212 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 79 213 CONECT 75 74 76 214 215 CONECT 76 75 77 78 216 CONECT 77 76 217 218 219 CONECT 78 76 220 221 222 CONECT 79 74 80 223 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 85 CONECT 83 82 224 225 226 CONECT 84 82 227 228 229 CONECT 85 82 86 230 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 94 231 CONECT 89 88 90 232 233 CONECT 90 89 91 234 235 CONECT 91 90 92 93 CONECT 92 91 236 237 CONECT 93 91 CONECT 94 88 95 238 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 99 100 CONECT 98 97 239 240 241 CONECT 99 97 242 243 244 CONECT 100 97 101 245 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 105 106 CONECT 104 103 246 247 248 CONECT 105 103 249 250 251 CONECT 106 103 107 252 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 111 253 CONECT 110 109 254 255 256 CONECT 111 109 112 257 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 116 117 CONECT 115 114 258 259 260 CONECT 116 114 261 262 263 CONECT 117 114 118 264 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 124 265 CONECT 121 120 122 266 267 CONECT 122 121 123 268 269 CONECT 123 122 124 270 271 CONECT 124 123 125 120 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 128 129 130 CONECT 128 127 272 273 274 CONECT 129 127 275 276 277 CONECT 130 127 131 278 CONECT 131 130 132 133 CONECT 132 131 279 280 281 CONECT 133 131 CONECT 134 41 135 136 282 CONECT 135 134 283 284 285 CONECT 136 134 286 287 288 CONECT 137 1 CONECT 138 1 CONECT 139 1 CONECT 140 2 CONECT 141 2 CONECT 142 3 CONECT 143 4 CONECT 144 4 CONECT 145 4 CONECT 146 5 CONECT 147 6 CONECT 148 6 CONECT 149 7 CONECT 150 8 CONECT 151 11 CONECT 152 12 CONECT 153 12 CONECT 154 13 CONECT 155 13 CONECT 156 15 CONECT 157 15 CONECT 158 17 CONECT 159 20 CONECT 160 21 CONECT 161 21 CONECT 162 22 CONECT 163 22 CONECT 164 25 CONECT 165 26 CONECT 166 30 CONECT 167 30 CONECT 168 30 CONECT 169 31 CONECT 170 31 CONECT 171 31 CONECT 172 32 CONECT 173 36 CONECT 174 36 CONECT 175 36 CONECT 176 37 CONECT 177 37 CONECT 178 37 CONECT 179 38 CONECT 180 41 CONECT 181 42 CONECT 182 45 CONECT 183 46 CONECT 184 46 CONECT 185 47 CONECT 186 47 CONECT 187 48 CONECT 188 48 CONECT 189 53 CONECT 190 53 CONECT 191 53 CONECT 192 54 CONECT 193 54 CONECT 194 54 CONECT 195 55 CONECT 196 59 CONECT 197 59 CONECT 198 59 CONECT 199 60 CONECT 200 60 CONECT 201 60 CONECT 202 61 CONECT 203 64 CONECT 204 64 CONECT 205 65 CONECT 206 69 CONECT 207 69 CONECT 208 69 CONECT 209 70 CONECT 210 70 CONECT 211 70 CONECT 212 71 CONECT 213 74 CONECT 214 75 CONECT 215 75 CONECT 216 76 CONECT 217 77 CONECT 218 77 CONECT 219 77 CONECT 220 78 CONECT 221 78 CONECT 222 78 CONECT 223 79 CONECT 224 83 CONECT 225 83 CONECT 226 83 CONECT 227 84 CONECT 228 84 CONECT 229 84 CONECT 230 85 CONECT 231 88 CONECT 232 89 CONECT 233 89 CONECT 234 90 CONECT 235 90 CONECT 236 92 CONECT 237 92 CONECT 238 94 CONECT 239 98 CONECT 240 98 CONECT 241 98 CONECT 242 99 CONECT 243 99 CONECT 244 99 CONECT 245 100 CONECT 246 104 CONECT 247 104 CONECT 248 104 CONECT 249 105 CONECT 250 105 CONECT 251 105 CONECT 252 106 CONECT 253 109 CONECT 254 110 CONECT 255 110 CONECT 256 110 CONECT 257 111 CONECT 258 115 CONECT 259 115 CONECT 260 115 CONECT 261 116 CONECT 262 116 CONECT 263 116 CONECT 264 117 CONECT 265 120 CONECT 266 121 CONECT 267 121 CONECT 268 122 CONECT 269 122 CONECT 270 123 CONECT 271 123 CONECT 272 128 CONECT 273 128 CONECT 274 128 CONECT 275 129 CONECT 276 129 CONECT 277 129 CONECT 278 130 CONECT 279 132 CONECT 280 132 CONECT 281 132 CONECT 282 134 CONECT 283 135 CONECT 284 135 CONECT 285 135 CONECT 286 136 CONECT 287 136 CONECT 288 136 MASTER 0 0 0 0 0 0 0 0 288 0 578 0 END SMILES for NP0022679 (Hypelcin B-V)[H]OC(=O)C([H])([H])C([H])([H])[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(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(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])([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])[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])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0022679 (Hypelcin B-V)InChI=1S/C89H152N22O25/c1-29-47(6)54(44-112)95-63(120)50(34-37-57(90)114)94-64(121)51(36-39-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(46(4)5)99-67(124)55-32-30-40-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)53(42-45(2)3)98-72(129)82(13,14)103-65(122)52(35-38-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-33-31-41-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,121)(H,95,120)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t47-,48+,50-,51+,52+,53-,54+,55-,56-,61-/m0/s1 3D Structure for NP0022679 (Hypelcin B-V) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C89H152N22O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1930.3240 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1929.12990 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H152N22O25/c1-29-47(6)54(44-112)95-63(120)50(34-37-57(90)114)94-64(121)51(36-39-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(46(4)5)99-67(124)55-32-30-40-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)53(42-45(2)3)98-72(129)82(13,14)103-65(122)52(35-38-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-33-31-41-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,121)(H,95,120)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QGUHRNOJGDNPNL-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA006436 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444047 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584913 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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