Showing metabocard for Somatotropin (1-43) (HMDB0258376)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 19:51:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:15:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0258376 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Somatotropin (1-43) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 4-[(1-{[5-amino-1-({1-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-4-({6-amino-2-[({1-[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({[1-(2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-3-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene)amino]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Somatotropin (1-43) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Somatotropin (1-43) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0258376 (Somatotropin (1-43))
Mrv1652309112121522D
369381 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0258376 (Somatotropin (1-43))HMDB0258376
RDKit 3D
Somatotropin (1-43)
723735 0 0 0 0 0 0 0 0999 V2000
11.1996 -5.2704 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4431 1.2618 12.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1061 2.8296 13.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0258376 (Somatotropin (1-43))
Mrv1652309112121522D
369381 0 0 0 0 999 V2000
-42.3320 -58.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-42.5644 -58.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-43.3661 -57.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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361369 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0258376
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(C)O)C(C)CC)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C239H354N62O67S/c1-20-125(11)190(234(365)300-96-43-59-177(300)226(357)275-147(54-35-37-90-241)200(331)270-154(78-85-185(315)316)205(336)268-150(74-81-180(243)309)203(334)265-146(53-34-36-89-240)201(332)283-165(107-137-62-68-142(306)69-63-137)219(350)293-175(118-303)236(367)368)294-223(354)168(109-139-66-72-144(308)73-67-139)278-195(326)128(14)261-199(330)153(77-84-184(313)314)269-206(337)155(79-86-186(317)318)274-215(346)164(105-135-49-30-24-31-50-135)284-208(339)156(80-87-187(319)320)271-204(335)151(75-82-181(244)310)272-216(347)167(108-138-64-70-143(307)71-65-138)291-230(361)192(131(17)304)296-224(355)173(114-189(323)324)288-217(348)163(104-134-47-28-23-29-48-134)277-196(327)130(16)262-210(341)159(99-121(3)4)280-207(338)152(76-83-182(245)311)273-221(352)170(111-141-116-254-120-259-141)285-213(344)161(101-123(7)8)281-202(333)149(56-39-92-256-238(249)250)267-220(351)169(110-140-115-253-119-258-140)279-197(328)129(15)260-198(329)148(55-38-91-255-237(247)248)266-212(343)160(100-122(5)6)282-209(340)157(88-98-369-19)264-194(325)127(13)263-211(342)171(112-183(246)312)286-222(353)172(113-188(321)322)287-218(349)166(106-136-51-32-25-33-52-136)290-227(358)176-58-42-95-299(176)233(364)158(57-40-93-257-239(251)252)276-225(356)174(117-302)292-214(345)162(102-124(9)10)289-228(359)178-60-44-97-301(178)235(366)191(126(12)21-2)295-231(362)193(132(18)305)297-229(360)179-61-41-94-298(179)232(363)145(242)103-133-45-26-22-27-46-133/h22-33,45-52,62-73,115-116,119-132,145-179,190-193,302-308H,20-21,34-44,53-61,74-114,117-118,240-242H2,1-19H3,(H2,243,309)(H2,244,310)(H2,245,311)(H2,246,312)(H,253,258)(H,254,259)(H,260,329)(H,261,330)(H,262,341)(H,263,342)(H,264,325)(H,265,334)(H,266,343)(H,267,351)(H,268,336)(H,269,337)(H,270,331)(H,271,335)(H,272,347)(H,273,352)(H,274,346)(H,275,357)(H,276,356)(H,277,327)(H,278,326)(H,279,328)(H,280,338)(H,281,333)(H,282,340)(H,283,332)(H,284,339)(H,285,344)(H,286,353)(H,287,349)(H,288,348)(H,289,359)(H,290,358)(H,291,361)(H,292,345)(H,293,350)(H,294,354)(H,295,362)(H,296,355)(H,297,360)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,367,368)(H4,247,248,255)(H4,249,250,256)(H4,251,252,257)
> <INCHI_KEY>
NQMNLZJEWOQFCK-UHFFFAOYSA-N
> <FORMULA>
C239H354N62O67S
> <MOLECULAR_WEIGHT>
5199.89
> <EXACT_MASS>
5196.592000361
> <JCHEM_ACCEPTOR_COUNT>
81
> <JCHEM_ATOM_COUNT>
723
> <JCHEM_AVERAGE_POLARIZABILITY>
535.8850321630489
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
70
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1-{[5-amino-1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-4-{6-amino-2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-({1-[2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}propanamido)-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)propanamido]-3-(1H-imidazol-5-yl)propanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)-4-methylpentanamido]propanamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-hydroxybutanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-4-carboxybutanamido}-3-phenylpropanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]hexanamido}butanoic acid
> <JCHEM_LOGP>
-24.025934688767986
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.173656756751678
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7520755754674266
> <JCHEM_PKA_STRONGEST_BASIC>
12.378819396853958
> <JCHEM_POLAR_SURFACE_AREA>
2083.229999999998
> <JCHEM_REFRACTIVITY>
1340.9619000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
165
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-{[5-amino-1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-4-{6-amino-2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-({1-[2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}propanamido)-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)propanamido]-3-(3H-imidazol-4-yl)propanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-3-(3H-imidazol-4-yl)propanamido}-4-carbamoylbutanamido)-4-methylpentanamido]propanamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-hydroxybutanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-4-carboxybutanamido}-3-phenylpropanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]hexanamido}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0258376 (Somatotropin (1-43))HMDB0258376
RDKit 3D
Somatotropin (1-43)
723735 0 0 0 0 0 0 0 0999 V2000
11.1996 -5.2704 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 -3.9485 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8819 -0.3937 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1059 0.1692 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1122 1.0963 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3824 0.9055 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2418 2.0098 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7718 3.2726 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7390 0.7866 10.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4431 1.2618 12.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1533 2.7101 12.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 2.8296 13.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5746 0.1035 11.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1597 0.3232 11.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2716 3.4189 3.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 2.4806 4.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 3.8345 4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 4.6506 5.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 6.0402 4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 6.3155 4.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.6218 2.3699 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 3.1103 3.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3728 1.7632 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3837 2.8366 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1512 4.1104 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1218 5.1093 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 4.8416 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6188 3.5894 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6593 2.6105 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 -0.0330 2.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7940 -3.0037 3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0258376 (Somatotropin (1-43))HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 -79.020-109.872 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -79.453-108.395 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -80.950-108.032 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -82.013-109.146 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -81.384-106.554 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -82.880-106.191 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -83.943-107.305 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 -83.314-104.713 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -82.374-103.494 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -83.243-102.222 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -84.721-102.656 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -84.765-104.196 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -86.036-105.065 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -85.919-106.600 0.000 0.00 0.00 O+0 HETATM 15 N UNK 0 -87.424-104.398 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -88.696-105.268 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -88.578-106.803 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -87.190-107.470 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -87.073-109.005 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -85.685-109.671 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 -85.567-111.207 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -90.084-104.601 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -90.201-103.066 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 -91.355-105.470 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -92.744-104.804 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -92.861-103.269 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -94.249-102.602 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -94.366-101.067 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -93.095-100.197 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -95.755-100.400 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -94.015-105.673 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -93.898-107.209 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 -95.403-105.007 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -96.674-105.876 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -96.557-107.412 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -97.829-108.281 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -97.712-109.816 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -96.323-110.483 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 -98.983-110.686 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 -98.063-105.210 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -98.180-103.674 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 -99.334-106.079 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -100.722-105.413 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -100.840-103.877 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -99.568-103.008 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -99.685-101.472 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -98.414-100.603 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 -98.531 -99.068 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 -101.994-106.282 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -101.877-107.817 0.000 0.00 0.00 O+0 HETATM 51 N UNK 0 -103.382-105.615 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 -104.653-106.485 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -106.042-105.818 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -106.159-104.283 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -107.547-103.616 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -107.664-102.081 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -106.393-101.212 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -105.005-101.878 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -104.888-103.414 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -106.510 -99.676 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -104.536-108.020 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -103.148-108.687 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 -105.808-108.889 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 -105.690-110.425 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -104.302-111.091 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -104.185-112.627 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -106.962-111.294 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -108.350-110.628 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -106.845-112.830 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 -80.321-105.439 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 -78.825-105.803 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -78.391-107.280 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -77.762-104.688 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -77.718-103.149 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -79.029-102.341 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -80.384-103.072 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -81.695-102.265 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -81.651-100.725 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -80.296 -99.994 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -78.985-100.802 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -82.962 -99.917 0.000 0.00 0.00 O+0 HETATM 82 N UNK 0 -76.451-105.496 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 -75.095-104.764 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -75.051-103.225 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -73.784-105.572 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -73.828-107.112 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 -72.429-104.841 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 -71.118-105.648 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -71.162-107.188 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -69.763-104.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -69.719-103.378 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -71.030-102.570 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -70.986-101.030 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -69.631-100.299 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -72.297-100.223 0.000 0.00 0.00 O+0 HETATM 96 N UNK 0 -68.452-105.725 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 -67.097-104.993 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -67.053-103.454 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -65.786-105.801 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -65.830-107.340 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -67.185-108.072 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -67.229-109.611 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -65.918-110.419 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -68.584-110.343 0.000 0.00 0.00 O+0 HETATM 105 N UNK 0 -64.430-105.070 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 -63.119-105.877 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -63.163-107.417 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -61.764-105.146 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -61.720-103.606 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -63.031-102.799 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -64.386-103.530 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -65.697-102.722 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -65.653-101.183 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -64.298-100.451 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -62.987-101.259 0.000 0.00 0.00 C+0 HETATM 116 N UNK 0 -60.453-105.954 0.000 0.00 0.00 N+0 HETATM 117 C UNK 0 -59.098-105.222 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -59.054-103.683 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -57.787-106.030 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -57.831-107.569 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -59.186-108.301 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -59.230-109.840 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -57.919-110.648 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 -60.585-110.572 0.000 0.00 0.00 O+0 HETATM 125 N UNK 0 -56.432-105.298 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 -55.120-106.106 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -55.165-107.646 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 -53.765-105.375 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -53.721-103.835 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -55.032-103.027 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -54.988-101.488 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -56.299-100.680 0.000 0.00 0.00 O+0 HETATM 133 N UNK 0 -53.633-100.757 0.000 0.00 0.00 N+0 HETATM 134 N UNK 0 -52.454-106.182 0.000 0.00 0.00 N+0 HETATM 135 C UNK 0 -51.099-105.451 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -51.055-103.912 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 -49.788-106.259 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -49.832-107.798 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -51.187-108.530 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -51.231-110.069 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -52.586-110.801 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -53.897-109.993 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -53.853-108.453 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -52.498-107.722 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 -55.253-110.724 0.000 0.00 0.00 O+0 HETATM 146 N UNK 0 -48.433-105.527 0.000 0.00 0.00 N+0 HETATM 147 C UNK 0 -47.122-106.335 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 -47.166-107.874 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 -45.767-105.604 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -45.722-104.064 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 -47.034-103.256 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 -44.367-103.333 0.000 0.00 0.00 O+0 HETATM 153 N UNK 0 -44.455-106.411 0.000 0.00 0.00 N+0 HETATM 154 C UNK 0 -43.100-105.680 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 -43.056-104.140 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 -41.789-106.488 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 -41.833-108.027 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 -43.188-108.759 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 -43.232-110.298 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 -44.499-107.951 0.000 0.00 0.00 O+0 HETATM 161 N UNK 0 -40.434-105.756 0.000 0.00 0.00 N+0 HETATM 162 C UNK 0 -39.123-106.564 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 -39.167-108.103 0.000 0.00 0.00 O+0 HETATM 164 C UNK 0 -37.768-105.832 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -37.724-104.293 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 -39.035-103.485 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 -40.390-104.217 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 -41.701-103.409 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -41.657-101.870 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -40.302-101.138 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -38.991-101.946 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 -36.457-106.640 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 -35.101-105.909 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 -35.057-104.369 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 -33.790-106.716 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 -33.834-108.256 0.000 0.00 0.00 C+0 HETATM 177 N UNK 0 -32.435-105.985 0.000 0.00 0.00 N+0 HETATM 178 C UNK 0 -31.124-106.793 0.000 0.00 0.00 C+0 HETATM 179 O UNK 0 -31.168-108.332 0.000 0.00 0.00 O+0 HETATM 180 C UNK 0 -29.769-106.061 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 -29.725-104.522 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 -31.036-103.714 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 -32.391-104.446 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 -30.992-102.175 0.000 0.00 0.00 C+0 HETATM 185 N UNK 0 -28.458-106.869 0.000 0.00 0.00 N+0 HETATM 186 C UNK 0 -27.103-106.137 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 -27.059-104.598 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 -25.792-106.945 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 -25.836-108.485 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 -27.191-109.216 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 -27.235-110.756 0.000 0.00 0.00 C+0 HETATM 192 O UNK 0 -25.924-111.563 0.000 0.00 0.00 O+0 HETATM 193 N UNK 0 -28.590-111.487 0.000 0.00 0.00 N+0 HETATM 194 N UNK 0 -24.436-106.214 0.000 0.00 0.00 N+0 HETATM 195 C UNK 0 -23.125-107.022 0.000 0.00 0.00 C+0 HETATM 196 O UNK 0 -23.169-108.561 0.000 0.00 0.00 O+0 HETATM 197 C UNK 0 -21.770-106.290 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 -21.726-104.751 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 -23.037-103.943 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 -23.154-102.407 0.000 0.00 0.00 C+0 HETATM 201 N UNK 0 -24.651-102.044 0.000 0.00 0.00 N+0 HETATM 202 C UNK 0 -25.459-103.355 0.000 0.00 0.00 C+0 HETATM 203 N UNK 0 -24.461-104.529 0.000 0.00 0.00 N+0 HETATM 204 N UNK 0 -20.459-107.098 0.000 0.00 0.00 N+0 HETATM 205 C UNK 0 -19.104-106.366 0.000 0.00 0.00 C+0 HETATM 206 O UNK 0 -19.060-104.827 0.000 0.00 0.00 O+0 HETATM 207 C UNK 0 -17.793-107.174 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 -17.837-108.714 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 -19.192-109.445 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 -19.236-110.984 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 -20.503-108.637 0.000 0.00 0.00 C+0 HETATM 212 N UNK 0 -16.438-106.443 0.000 0.00 0.00 N+0 HETATM 213 C UNK 0 -15.126-107.250 0.000 0.00 0.00 C+0 HETATM 214 O UNK 0 -15.171-108.790 0.000 0.00 0.00 O+0 HETATM 215 C UNK 0 -13.771-106.519 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 -13.727-104.980 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 -12.372-104.248 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 -12.328-102.709 0.000 0.00 0.00 C+0 HETATM 219 N UNK 0 -10.973-101.977 0.000 0.00 0.00 N+0 HETATM 220 C UNK 0 -10.929-100.438 0.000 0.00 0.00 C+0 HETATM 221 N UNK 0 -12.240 -99.630 0.000 0.00 0.00 N+0 HETATM 222 N UNK 0 -9.574 -99.706 0.000 0.00 0.00 N+0 HETATM 223 N UNK 0 -12.460-107.327 0.000 0.00 0.00 N+0 HETATM 224 C UNK 0 -11.105-106.595 0.000 0.00 0.00 C+0 HETATM 225 O UNK 0 -11.061-105.056 0.000 0.00 0.00 O+0 HETATM 226 C UNK 0 -9.794-107.403 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 -9.838-108.942 0.000 0.00 0.00 C+0 HETATM 228 C UNK 0 -11.193-109.674 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 -11.398-111.200 0.000 0.00 0.00 C+0 HETATM 230 N UNK 0 -12.913-111.477 0.000 0.00 0.00 N+0 HETATM 231 C UNK 0 -13.644-110.122 0.000 0.00 0.00 C+0 HETATM 232 N UNK 0 -12.582-109.008 0.000 0.00 0.00 N+0 HETATM 233 N UNK 0 -8.439-106.671 0.000 0.00 0.00 N+0 HETATM 234 C UNK 0 -7.128-107.479 0.000 0.00 0.00 C+0 HETATM 235 O UNK 0 -7.172-109.019 0.000 0.00 0.00 O+0 HETATM 236 C UNK 0 -5.773-106.748 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 -5.728-105.208 0.000 0.00 0.00 C+0 HETATM 238 N UNK 0 -4.461-107.556 0.000 0.00 0.00 N+0 HETATM 239 C UNK 0 -3.106-106.824 0.000 0.00 0.00 C+0 HETATM 240 O UNK 0 -3.062-105.285 0.000 0.00 0.00 O+0 HETATM 241 C UNK 0 -1.795-107.632 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 -1.839-109.171 0.000 0.00 0.00 C+0 HETATM 243 C UNK 0 -3.194-109.903 0.000 0.00 0.00 C+0 HETATM 244 C UNK 0 -3.238-111.442 0.000 0.00 0.00 C+0 HETATM 245 N UNK 0 -4.594-112.174 0.000 0.00 0.00 N+0 HETATM 246 C UNK 0 -4.638-113.713 0.000 0.00 0.00 C+0 HETATM 247 N UNK 0 -5.993-114.445 0.000 0.00 0.00 N+0 HETATM 248 N UNK 0 -3.326-114.521 0.000 0.00 0.00 N+0 HETATM 249 N UNK 0 -0.440-106.900 0.000 0.00 0.00 N+0 HETATM 250 C UNK 0 0.871-107.708 0.000 0.00 0.00 C+0 HETATM 251 O UNK 0 0.827-109.248 0.000 0.00 0.00 O+0 HETATM 252 C UNK 0 2.226-106.977 0.000 0.00 0.00 C+0 HETATM 253 C UNK 0 2.270-105.437 0.000 0.00 0.00 C+0 HETATM 254 C UNK 0 0.959-104.629 0.000 0.00 0.00 C+0 HETATM 255 C UNK 0 -0.396-105.361 0.000 0.00 0.00 C+0 HETATM 256 C UNK 0 1.003-103.090 0.000 0.00 0.00 C+0 HETATM 257 N UNK 0 3.537-107.784 0.000 0.00 0.00 N+0 HETATM 258 C UNK 0 4.893-107.053 0.000 0.00 0.00 C+0 HETATM 259 O UNK 0 4.937-105.514 0.000 0.00 0.00 O+0 HETATM 260 C UNK 0 6.204-107.861 0.000 0.00 0.00 C+0 HETATM 261 C UNK 0 6.160-109.400 0.000 0.00 0.00 C+0 HETATM 262 C UNK 0 4.804-110.132 0.000 0.00 0.00 C+0 HETATM 263 S UNK 0 4.760-111.671 0.000 0.00 0.00 S+0 HETATM 264 C UNK 0 3.405-112.403 0.000 0.00 0.00 C+0 HETATM 265 N UNK 0 7.559-107.129 0.000 0.00 0.00 N+0 HETATM 266 C UNK 0 8.870-107.937 0.000 0.00 0.00 C+0 HETATM 267 O UNK 0 8.826-109.476 0.000 0.00 0.00 O+0 HETATM 268 C UNK 0 10.225-107.205 0.000 0.00 0.00 C+0 HETATM 269 C UNK 0 10.269-105.666 0.000 0.00 0.00 C+0 HETATM 270 N UNK 0 11.536-108.013 0.000 0.00 0.00 N+0 HETATM 271 C UNK 0 12.891-107.282 0.000 0.00 0.00 C+0 HETATM 272 O UNK 0 12.935-105.742 0.000 0.00 0.00 O+0 HETATM 273 C UNK 0 14.202-108.090 0.000 0.00 0.00 C+0 HETATM 274 C UNK 0 14.158-109.629 0.000 0.00 0.00 C+0 HETATM 275 C UNK 0 12.803-110.361 0.000 0.00 0.00 C+0 HETATM 276 O UNK 0 12.759-111.900 0.000 0.00 0.00 O+0 HETATM 277 N UNK 0 11.492-109.553 0.000 0.00 0.00 N+0 HETATM 278 N UNK 0 15.558-107.358 0.000 0.00 0.00 N+0 HETATM 279 C UNK 0 16.869-108.166 0.000 0.00 0.00 C+0 HETATM 280 O UNK 0 16.825-109.705 0.000 0.00 0.00 O+0 HETATM 281 C UNK 0 18.224-107.434 0.000 0.00 0.00 C+0 HETATM 282 C UNK 0 18.268-105.895 0.000 0.00 0.00 C+0 HETATM 283 C UNK 0 16.957-105.087 0.000 0.00 0.00 C+0 HETATM 284 O UNK 0 17.001-103.548 0.000 0.00 0.00 O+0 HETATM 285 O UNK 0 15.602-105.819 0.000 0.00 0.00 O+0 HETATM 286 N UNK 0 19.535-108.242 0.000 0.00 0.00 N+0 HETATM 287 C UNK 0 20.890-107.511 0.000 0.00 0.00 C+0 HETATM 288 O UNK 0 20.934-105.971 0.000 0.00 0.00 O+0 HETATM 289 C UNK 0 22.201-108.318 0.000 0.00 0.00 C+0 HETATM 290 C UNK 0 22.157-109.858 0.000 0.00 0.00 C+0 HETATM 291 C UNK 0 20.802-110.589 0.000 0.00 0.00 C+0 HETATM 292 C UNK 0 20.758-112.129 0.000 0.00 0.00 C+0 HETATM 293 C UNK 0 19.403-112.860 0.000 0.00 0.00 C+0 HETATM 294 C UNK 0 18.092-112.052 0.000 0.00 0.00 C+0 HETATM 295 C UNK 0 18.136-110.513 0.000 0.00 0.00 C+0 HETATM 296 C UNK 0 19.491-109.782 0.000 0.00 0.00 C+0 HETATM 297 N UNK 0 23.556-107.587 0.000 0.00 0.00 N+0 HETATM 298 C UNK 0 24.868-108.395 0.000 0.00 0.00 C+0 HETATM 299 O UNK 0 24.823-109.934 0.000 0.00 0.00 O+0 HETATM 300 C UNK 0 26.223-107.663 0.000 0.00 0.00 C+0 HETATM 301 C UNK 0 26.427-106.137 0.000 0.00 0.00 C+0 HETATM 302 C UNK 0 27.942-105.860 0.000 0.00 0.00 C+0 HETATM 303 C UNK 0 28.674-107.215 0.000 0.00 0.00 C+0 HETATM 304 N UNK 0 27.611-108.330 0.000 0.00 0.00 N+0 HETATM 305 C UNK 0 27.888-109.844 0.000 0.00 0.00 C+0 HETATM 306 O UNK 0 26.715-110.842 0.000 0.00 0.00 O+0 HETATM 307 C UNK 0 29.338-110.362 0.000 0.00 0.00 C+0 HETATM 308 C UNK 0 29.615-111.877 0.000 0.00 0.00 C+0 HETATM 309 C UNK 0 28.442-112.874 0.000 0.00 0.00 C+0 HETATM 310 C UNK 0 28.719-114.389 0.000 0.00 0.00 C+0 HETATM 311 N UNK 0 27.545-115.386 0.000 0.00 0.00 N+0 HETATM 312 C UNK 0 27.822-116.901 0.000 0.00 0.00 C+0 HETATM 313 N UNK 0 29.273-117.419 0.000 0.00 0.00 N+0 HETATM 314 N UNK 0 26.649-117.899 0.000 0.00 0.00 N+0 HETATM 315 N UNK 0 30.512-109.365 0.000 0.00 0.00 N+0 HETATM 316 C UNK 0 31.962-109.882 0.000 0.00 0.00 C+0 HETATM 317 O UNK 0 32.239-111.397 0.000 0.00 0.00 O+0 HETATM 318 C UNK 0 33.136-108.885 0.000 0.00 0.00 C+0 HETATM 319 C UNK 0 32.859-107.370 0.000 0.00 0.00 C+0 HETATM 320 O UNK 0 31.408-106.853 0.000 0.00 0.00 O+0 HETATM 321 N UNK 0 34.586-109.403 0.000 0.00 0.00 N+0 HETATM 322 C UNK 0 35.760-108.405 0.000 0.00 0.00 C+0 HETATM 323 O UNK 0 35.483-106.890 0.000 0.00 0.00 O+0 HETATM 324 C UNK 0 37.210-108.923 0.000 0.00 0.00 C+0 HETATM 325 C UNK 0 37.487-110.438 0.000 0.00 0.00 C+0 HETATM 326 C UNK 0 36.314-111.435 0.000 0.00 0.00 C+0 HETATM 327 C UNK 0 36.591-112.950 0.000 0.00 0.00 C+0 HETATM 328 C UNK 0 34.863-110.917 0.000 0.00 0.00 C+0 HETATM 329 N UNK 0 38.383-107.926 0.000 0.00 0.00 N+0 HETATM 330 C UNK 0 39.834-108.443 0.000 0.00 0.00 C+0 HETATM 331 O UNK 0 40.111-109.958 0.000 0.00 0.00 O+0 HETATM 332 C UNK 0 41.007-107.446 0.000 0.00 0.00 C+0 HETATM 333 C UNK 0 40.890-105.910 0.000 0.00 0.00 C+0 HETATM 334 C UNK 0 42.314-105.324 0.000 0.00 0.00 C+0 HETATM 335 C UNK 0 43.312-106.498 0.000 0.00 0.00 C+0 HETATM 336 N UNK 0 42.504-107.809 0.000 0.00 0.00 N+0 HETATM 337 C UNK 0 43.090-109.233 0.000 0.00 0.00 C+0 HETATM 338 O UNK 0 42.149-110.453 0.000 0.00 0.00 O+0 HETATM 339 C UNK 0 44.616-109.438 0.000 0.00 0.00 C+0 HETATM 340 C UNK 0 45.202-110.862 0.000 0.00 0.00 C+0 HETATM 341 C UNK 0 46.728-111.067 0.000 0.00 0.00 C+0 HETATM 342 C UNK 0 44.262-112.082 0.000 0.00 0.00 C+0 HETATM 343 C UNK 0 44.847-113.506 0.000 0.00 0.00 C+0 HETATM 344 N UNK 0 45.557-108.218 0.000 0.00 0.00 N+0 HETATM 345 C UNK 0 47.083-108.423 0.000 0.00 0.00 C+0 HETATM 346 O UNK 0 47.669-109.847 0.000 0.00 0.00 O+0 HETATM 347 C UNK 0 48.023-107.204 0.000 0.00 0.00 C+0 HETATM 348 C UNK 0 47.437-105.779 0.000 0.00 0.00 C+0 HETATM 349 C UNK 0 45.911-105.575 0.000 0.00 0.00 C+0 HETATM 350 O UNK 0 48.378-104.560 0.000 0.00 0.00 O+0 HETATM 351 N UNK 0 49.550-107.408 0.000 0.00 0.00 N+0 HETATM 352 C UNK 0 50.490-106.189 0.000 0.00 0.00 C+0 HETATM 353 O UNK 0 49.904-104.765 0.000 0.00 0.00 O+0 HETATM 354 C UNK 0 52.016-106.393 0.000 0.00 0.00 C+0 HETATM 355 C UNK 0 52.748-107.749 0.000 0.00 0.00 C+0 HETATM 356 C UNK 0 54.263-107.472 0.000 0.00 0.00 C+0 HETATM 357 C UNK 0 54.468-105.945 0.000 0.00 0.00 C+0 HETATM 358 N UNK 0 53.079-105.279 0.000 0.00 0.00 N+0 HETATM 359 C UNK 0 52.802-103.764 0.000 0.00 0.00 C+0 HETATM 360 O UNK 0 51.352-103.247 0.000 0.00 0.00 O+0 HETATM 361 C UNK 0 53.976-102.767 0.000 0.00 0.00 C+0 HETATM 362 C UNK 0 53.699-101.252 0.000 0.00 0.00 C+0 HETATM 363 C UNK 0 54.872-100.255 0.000 0.00 0.00 C+0 HETATM 364 C UNK 0 54.595 -98.740 0.000 0.00 0.00 C+0 HETATM 365 C UNK 0 55.769 -97.742 0.000 0.00 0.00 C+0 HETATM 366 C UNK 0 57.219 -98.260 0.000 0.00 0.00 C+0 HETATM 367 C UNK 0 57.496 -99.775 0.000 0.00 0.00 C+0 HETATM 368 C UNK 0 56.323-100.772 0.000 0.00 0.00 C+0 HETATM 369 N UNK 0 55.426-103.284 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 70 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 12 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 8 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 CONECT 22 16 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 31 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 25 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 40 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 61 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 52 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 5 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 82 CONECT 74 73 75 CONECT 75 74 76 80 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 79 75 CONECT 81 78 CONECT 82 73 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 96 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 90 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 105 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 99 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 116 CONECT 109 108 110 CONECT 110 109 111 115 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 110 CONECT 116 108 117 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 125 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 119 126 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 134 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 128 135 CONECT 135 134 136 137 CONECT 136 135 CONECT 137 135 138 146 CONECT 138 137 139 CONECT 139 138 140 144 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 143 145 CONECT 143 142 144 CONECT 144 143 139 CONECT 145 142 CONECT 146 137 147 CONECT 147 146 148 149 CONECT 148 147 CONECT 149 147 150 153 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 CONECT 153 149 154 CONECT 154 153 155 156 CONECT 155 154 CONECT 156 154 157 161 CONECT 157 156 158 CONECT 158 157 159 160 CONECT 159 158 CONECT 160 158 CONECT 161 156 162 CONECT 162 161 163 164 CONECT 163 162 CONECT 164 162 165 172 CONECT 165 164 166 CONECT 166 165 167 171 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 166 CONECT 172 164 173 CONECT 173 172 174 175 CONECT 174 173 CONECT 175 173 176 177 CONECT 176 175 CONECT 177 175 178 CONECT 178 177 179 180 CONECT 179 178 CONECT 180 178 181 185 CONECT 181 180 182 CONECT 182 181 183 184 CONECT 183 182 CONECT 184 182 CONECT 185 180 186 CONECT 186 185 187 188 CONECT 187 186 CONECT 188 186 189 194 CONECT 189 188 190 CONECT 190 189 191 CONECT 191 190 192 193 CONECT 192 191 CONECT 193 191 CONECT 194 188 195 CONECT 195 194 196 197 CONECT 196 195 CONECT 197 195 198 204 CONECT 198 197 199 CONECT 199 198 200 203 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 203 CONECT 203 202 199 CONECT 204 197 205 CONECT 205 204 206 207 CONECT 206 205 CONECT 207 205 208 212 CONECT 208 207 209 CONECT 209 208 210 211 CONECT 210 209 CONECT 211 209 CONECT 212 207 213 CONECT 213 212 214 215 CONECT 214 213 CONECT 215 213 216 223 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 219 CONECT 219 218 220 CONECT 220 219 221 222 CONECT 221 220 CONECT 222 220 CONECT 223 215 224 CONECT 224 223 225 226 CONECT 225 224 CONECT 226 224 227 233 CONECT 227 226 228 CONECT 228 227 229 232 CONECT 229 228 230 CONECT 230 229 231 CONECT 231 230 232 CONECT 232 231 228 CONECT 233 226 234 CONECT 234 233 235 236 CONECT 235 234 CONECT 236 234 237 238 CONECT 237 236 CONECT 238 236 239 CONECT 239 238 240 241 CONECT 240 239 CONECT 241 239 242 249 CONECT 242 241 243 CONECT 243 242 244 CONECT 244 243 245 CONECT 245 244 246 CONECT 246 245 247 248 CONECT 247 246 CONECT 248 246 CONECT 249 241 250 CONECT 250 249 251 252 CONECT 251 250 CONECT 252 250 253 257 CONECT 253 252 254 CONECT 254 253 255 256 CONECT 255 254 CONECT 256 254 CONECT 257 252 258 CONECT 258 257 259 260 CONECT 259 258 CONECT 260 258 261 265 CONECT 261 260 262 CONECT 262 261 263 CONECT 263 262 264 CONECT 264 263 CONECT 265 260 266 CONECT 266 265 267 268 CONECT 267 266 CONECT 268 266 269 270 CONECT 269 268 CONECT 270 268 271 CONECT 271 270 272 273 CONECT 272 271 CONECT 273 271 274 278 CONECT 274 273 275 CONECT 275 274 276 277 CONECT 276 275 CONECT 277 275 CONECT 278 273 279 CONECT 279 278 280 281 CONECT 280 279 CONECT 281 279 282 286 CONECT 282 281 283 CONECT 283 282 284 285 CONECT 284 283 CONECT 285 283 CONECT 286 281 287 CONECT 287 286 288 289 CONECT 288 287 CONECT 289 287 290 297 CONECT 290 289 291 CONECT 291 290 292 296 CONECT 292 291 293 CONECT 293 292 294 CONECT 294 293 295 CONECT 295 294 296 CONECT 296 295 291 CONECT 297 289 298 CONECT 298 297 299 300 CONECT 299 298 CONECT 300 298 301 304 CONECT 301 300 302 CONECT 302 301 303 CONECT 303 302 304 CONECT 304 303 300 305 CONECT 305 304 306 307 CONECT 306 305 CONECT 307 305 308 315 CONECT 308 307 309 CONECT 309 308 310 CONECT 310 309 311 CONECT 311 310 312 CONECT 312 311 313 314 CONECT 313 312 CONECT 314 312 CONECT 315 307 316 CONECT 316 315 317 318 CONECT 317 316 CONECT 318 316 319 321 CONECT 319 318 320 CONECT 320 319 CONECT 321 318 322 CONECT 322 321 323 324 CONECT 323 322 CONECT 324 322 325 329 CONECT 325 324 326 CONECT 326 325 327 328 CONECT 327 326 CONECT 328 326 CONECT 329 324 330 CONECT 330 329 331 332 CONECT 331 330 CONECT 332 330 333 336 CONECT 333 332 334 CONECT 334 333 335 CONECT 335 334 336 CONECT 336 335 332 337 CONECT 337 336 338 339 CONECT 338 337 CONECT 339 337 340 344 CONECT 340 339 341 342 CONECT 341 340 CONECT 342 340 343 CONECT 343 342 CONECT 344 339 345 CONECT 345 344 346 347 CONECT 346 345 CONECT 347 345 348 351 CONECT 348 347 349 350 CONECT 349 348 CONECT 350 348 CONECT 351 347 352 CONECT 352 351 353 354 CONECT 353 352 CONECT 354 352 355 358 CONECT 355 354 356 CONECT 356 355 357 CONECT 357 356 358 CONECT 358 357 354 359 CONECT 359 358 360 361 CONECT 360 359 CONECT 361 359 362 369 CONECT 362 361 363 CONECT 363 362 364 368 CONECT 364 363 365 CONECT 365 364 366 CONECT 366 365 367 CONECT 367 366 368 CONECT 368 367 363 CONECT 369 361 MASTER 0 0 0 0 0 0 0 0 369 0 762 0 END 3D PDB for HMDB0258376 (Somatotropin (1-43))COMPND HMDB0258376 HETATM 1 C1 UNL 1 11.200 -5.270 -1.806 1.00 0.00 C HETATM 2 C2 UNL 1 10.765 -3.949 -2.435 1.00 0.00 C HETATM 3 C3 UNL 1 9.394 -3.587 -2.007 1.00 0.00 C HETATM 4 C4 UNL 1 9.463 -3.647 -0.400 1.00 0.00 C HETATM 5 C5 UNL 1 9.137 -2.076 -2.229 1.00 0.00 C HETATM 6 N1 UNL 1 9.888 -1.360 -1.246 1.00 0.00 N HETATM 7 C6 UNL 1 10.899 -1.413 -0.331 1.00 0.00 C HETATM 8 O1 UNL 1 11.793 -2.267 -0.269 1.00 0.00 O HETATM 9 C7 UNL 1 10.882 -0.394 0.657 1.00 0.00 C HETATM 10 C8 UNL 1 12.106 0.169 1.246 1.00 0.00 C HETATM 11 C9 UNL 1 13.112 1.096 0.920 1.00 0.00 C HETATM 12 C10 UNL 1 14.382 0.905 0.746 1.00 0.00 C HETATM 13 C11 UNL 1 15.242 2.010 0.728 1.00 0.00 C HETATM 14 C12 UNL 1 14.772 3.273 0.898 1.00 0.00 C HETATM 15 O2 UNL 1 15.609 4.357 0.896 1.00 0.00 O HETATM 16 C13 UNL 1 13.386 3.487 1.078 1.00 0.00 C HETATM 17 C14 UNL 1 12.583 2.437 1.071 1.00 0.00 C HETATM 18 N2 UNL 1 10.081 -0.332 1.820 1.00 0.00 N HETATM 19 C15 UNL 1 10.093 -0.909 3.100 1.00 0.00 C HETATM 20 O3 UNL 1 10.699 -1.912 3.354 1.00 0.00 O HETATM 21 C16 UNL 1 9.377 -0.127 4.091 1.00 0.00 C HETATM 22 C17 UNL 1 9.369 1.377 3.564 1.00 0.00 C HETATM 23 N3 UNL 1 9.209 -0.297 5.448 1.00 0.00 N HETATM 24 C18 UNL 1 8.543 0.694 6.239 1.00 0.00 C HETATM 25 O4 UNL 1 7.881 1.595 5.758 1.00 0.00 O HETATM 26 C19 UNL 1 8.735 0.617 7.650 1.00 0.00 C HETATM 27 C20 UNL 1 9.718 -0.636 7.913 1.00 0.00 C HETATM 28 C21 UNL 1 10.031 -0.450 9.397 1.00 0.00 C HETATM 29 C22 UNL 1 11.508 -0.608 9.546 1.00 0.00 C HETATM 30 O5 UNL 1 12.236 -0.727 8.503 1.00 0.00 O HETATM 31 O6 UNL 1 12.074 -0.642 10.782 1.00 0.00 O HETATM 32 N4 UNL 1 8.011 0.737 8.770 1.00 0.00 N HETATM 33 C23 UNL 1 7.581 1.544 9.848 1.00 0.00 C HETATM 34 O7 UNL 1 7.848 2.739 9.991 1.00 0.00 O HETATM 35 C24 UNL 1 6.739 0.787 10.871 1.00 0.00 C HETATM 36 C25 UNL 1 7.443 1.262 12.189 1.00 0.00 C HETATM 37 C26 UNL 1 7.153 2.710 12.431 1.00 0.00 C HETATM 38 C27 UNL 1 6.106 2.830 13.520 1.00 0.00 C HETATM 39 O8 UNL 1 5.360 3.798 13.566 1.00 0.00 O HETATM 40 O9 UNL 1 6.014 1.813 14.469 1.00 0.00 O HETATM 41 N5 UNL 1 5.409 1.156 11.020 1.00 0.00 N HETATM 42 C28 UNL 1 4.575 0.104 11.726 1.00 0.00 C HETATM 43 O10 UNL 1 5.189 -0.833 12.185 1.00 0.00 O HETATM 44 C29 UNL 1 3.160 0.323 11.705 1.00 0.00 C HETATM 45 C30 UNL 1 2.352 0.933 12.772 1.00 0.00 C HETATM 46 C31 UNL 1 0.993 1.134 12.130 1.00 0.00 C HETATM 47 C32 UNL 1 -0.095 0.361 12.222 1.00 0.00 C HETATM 48 C33 UNL 1 -1.202 0.524 11.447 1.00 0.00 C HETATM 49 C34 UNL 1 -1.263 1.548 10.490 1.00 0.00 C HETATM 50 C35 UNL 1 -0.153 2.382 10.364 1.00 0.00 C HETATM 51 C36 UNL 1 0.981 2.197 11.176 1.00 0.00 C HETATM 52 N6 UNL 1 2.482 -0.910 11.210 1.00 0.00 N HETATM 53 C37 UNL 1 3.216 -1.948 10.648 1.00 0.00 C HETATM 54 O11 UNL 1 4.419 -2.084 10.647 1.00 0.00 O HETATM 55 C38 UNL 1 2.410 -3.078 9.791 1.00 0.00 C HETATM 56 C39 UNL 1 3.657 -3.890 9.344 1.00 0.00 C HETATM 57 C40 UNL 1 3.648 -4.377 7.942 1.00 0.00 C HETATM 58 C41 UNL 1 5.080 -4.899 7.698 1.00 0.00 C HETATM 59 O12 UNL 1 5.803 -5.312 8.587 1.00 0.00 O HETATM 60 O13 UNL 1 5.584 -4.876 6.377 1.00 0.00 O HETATM 61 N7 UNL 1 2.190 -2.279 8.619 1.00 0.00 N HETATM 62 C42 UNL 1 1.243 -1.198 8.416 1.00 0.00 C HETATM 63 O14 UNL 1 0.412 -0.895 9.270 1.00 0.00 O HETATM 64 C43 UNL 1 1.323 -0.519 7.198 1.00 0.00 C HETATM 65 C44 UNL 1 2.100 0.860 7.319 1.00 0.00 C HETATM 66 C45 UNL 1 3.494 0.785 7.759 1.00 0.00 C HETATM 67 C46 UNL 1 4.364 -0.186 7.030 1.00 0.00 C HETATM 68 N8 UNL 1 5.053 -1.136 7.821 1.00 0.00 N HETATM 69 O15 UNL 1 4.491 -0.170 5.829 1.00 0.00 O HETATM 70 N9 UNL 1 0.321 -0.317 6.346 1.00 0.00 N HETATM 71 C47 UNL 1 -0.546 0.822 6.111 1.00 0.00 C HETATM 72 O16 UNL 1 -0.528 1.843 6.842 1.00 0.00 O HETATM 73 C48 UNL 1 -1.440 0.723 4.873 1.00 0.00 C HETATM 74 C49 UNL 1 -2.316 -0.427 4.918 1.00 0.00 C HETATM 75 C50 UNL 1 -2.970 -0.567 3.652 1.00 0.00 C HETATM 76 C51 UNL 1 -4.248 -1.271 3.711 1.00 0.00 C HETATM 77 C52 UNL 1 -4.831 -1.631 2.543 1.00 0.00 C HETATM 78 C53 UNL 1 -4.367 -1.445 1.323 1.00 0.00 C HETATM 79 O17 UNL 1 -5.031 -1.882 0.179 1.00 0.00 O HETATM 80 C54 UNL 1 -3.153 -0.800 1.247 1.00 0.00 C HETATM 81 C55 UNL 1 -2.456 -0.359 2.336 1.00 0.00 C HETATM 82 N10 UNL 1 -1.487 1.801 3.990 1.00 0.00 N HETATM 83 C56 UNL 1 -1.789 2.949 3.192 1.00 0.00 C HETATM 84 O18 UNL 1 -2.692 3.627 3.136 1.00 0.00 O HETATM 85 C57 UNL 1 -0.656 3.158 2.307 1.00 0.00 C HETATM 86 N11 UNL 1 0.410 3.928 2.564 1.00 0.00 N HETATM 87 C58 UNL 1 1.272 3.419 3.602 1.00 0.00 C HETATM 88 O19 UNL 1 0.833 2.481 4.196 1.00 0.00 O HETATM 89 C59 UNL 1 2.631 3.834 4.001 1.00 0.00 C HETATM 90 C60 UNL 1 3.011 4.651 5.052 1.00 0.00 C HETATM 91 C61 UNL 1 2.451 6.040 4.785 1.00 0.00 C HETATM 92 O20 UNL 1 1.248 6.315 4.866 1.00 0.00 O HETATM 93 O21 UNL 1 3.349 7.062 4.442 1.00 0.00 O HETATM 94 N12 UNL 1 3.337 2.577 3.623 1.00 0.00 N HETATM 95 C62 UNL 1 4.622 2.370 3.515 1.00 0.00 C HETATM 96 O22 UNL 1 5.513 3.110 3.984 1.00 0.00 O HETATM 97 C63 UNL 1 5.101 1.170 2.721 1.00 0.00 C HETATM 98 C64 UNL 1 5.373 1.763 1.379 1.00 0.00 C HETATM 99 C65 UNL 1 6.384 2.837 1.361 1.00 0.00 C HETATM 100 C66 UNL 1 6.151 4.110 1.841 1.00 0.00 C HETATM 101 C67 UNL 1 7.122 5.109 1.820 1.00 0.00 C HETATM 102 C68 UNL 1 8.366 4.842 1.302 1.00 0.00 C HETATM 103 C69 UNL 1 8.619 3.589 0.833 1.00 0.00 C HETATM 104 C70 UNL 1 7.659 2.610 0.864 1.00 0.00 C HETATM 105 N13 UNL 1 4.436 -0.033 2.804 1.00 0.00 N HETATM 106 C71 UNL 1 3.187 -0.557 3.186 1.00 0.00 C HETATM 107 O23 UNL 1 2.173 -0.006 3.546 1.00 0.00 O HETATM 108 C72 UNL 1 3.133 -2.025 3.163 1.00 0.00 C HETATM 109 C73 UNL 1 4.531 -2.539 3.597 1.00 0.00 C HETATM 110 N14 UNL 1 2.164 -2.824 3.767 1.00 0.00 N HETATM 111 C74 UNL 1 0.794 -3.004 3.544 1.00 0.00 C HETATM 112 O24 UNL 1 0.158 -2.315 2.788 1.00 0.00 O HETATM 113 C75 UNL 1 0.179 -4.197 4.261 1.00 0.00 C HETATM 114 C76 UNL 1 -0.439 -4.859 2.790 1.00 0.00 C HETATM 115 C77 UNL 1 -1.506 -3.875 2.404 1.00 0.00 C HETATM 116 C78 UNL 1 -1.668 -3.823 0.870 1.00 0.00 C HETATM 117 C79 UNL 1 -2.884 -4.688 2.700 1.00 0.00 C HETATM 118 N15 UNL 1 -0.949 -4.206 4.965 1.00 0.00 N HETATM 119 C80 UNL 1 -1.330 -5.491 5.564 1.00 0.00 C HETATM 120 O25 UNL 1 -0.606 -6.471 5.528 1.00 0.00 O HETATM 121 C81 UNL 1 -2.694 -5.476 6.190 1.00 0.00 C HETATM 122 C82 UNL 1 -3.110 -6.891 6.074 1.00 0.00 C HETATM 123 C83 UNL 1 -4.597 -7.031 5.851 1.00 0.00 C HETATM 124 C84 UNL 1 -4.802 -8.450 5.282 1.00 0.00 C HETATM 125 N16 UNL 1 -6.120 -8.756 4.930 1.00 0.00 N HETATM 126 O26 UNL 1 -3.835 -9.210 5.163 1.00 0.00 O HETATM 127 N17 UNL 1 -2.773 -4.613 7.274 1.00 0.00 N HETATM 128 C85 UNL 1 -3.912 -4.455 8.057 1.00 0.00 C HETATM 129 O27 UNL 1 -4.897 -5.170 8.059 1.00 0.00 O HETATM 130 C86 UNL 1 -4.015 -3.232 8.980 1.00 0.00 C HETATM 131 C87 UNL 1 -4.463 -3.588 10.361 1.00 0.00 C HETATM 132 C88 UNL 1 -3.498 -4.484 11.000 1.00 0.00 C HETATM 133 C89 UNL 1 -2.154 -4.612 10.659 1.00 0.00 C HETATM 134 N18 UNL 1 -1.576 -5.548 11.469 1.00 0.00 N HETATM 135 C90 UNL 1 -2.588 -6.030 12.260 1.00 0.00 C HETATM 136 N19 UNL 1 -3.709 -5.326 12.016 1.00 0.00 N HETATM 137 N20 UNL 1 -5.147 -2.533 8.361 1.00 0.00 N HETATM 138 C91 UNL 1 -5.890 -2.970 7.203 1.00 0.00 C HETATM 139 O28 UNL 1 -5.653 -3.969 6.591 1.00 0.00 O HETATM 140 C92 UNL 1 -6.983 -2.079 6.831 1.00 0.00 C HETATM 141 C93 UNL 1 -8.344 -2.589 7.420 1.00 0.00 C HETATM 142 C94 UNL 1 -8.168 -2.684 8.896 1.00 0.00 C HETATM 143 C95 UNL 1 -7.895 -1.455 9.652 1.00 0.00 C HETATM 144 C96 UNL 1 -9.279 -3.542 9.501 1.00 0.00 C HETATM 145 N21 UNL 1 -7.226 -1.606 5.566 1.00 0.00 N HETATM 146 C97 UNL 1 -8.420 -1.458 4.784 1.00 0.00 C HETATM 147 O29 UNL 1 -9.476 -1.962 5.099 1.00 0.00 O HETATM 148 C98 UNL 1 -8.267 -0.619 3.600 1.00 0.00 C HETATM 149 C99 UNL 1 -7.360 0.572 3.957 1.00 0.00 C HETATM 150 CA0 UNL 1 -8.062 1.148 5.256 1.00 0.00 C HETATM 151 CA1 UNL 1 -7.362 2.394 5.680 1.00 0.00 C HETATM 152 N22 UNL 1 -5.860 2.266 5.499 1.00 0.00 N HETATM 153 CA2 UNL 1 -5.279 3.316 4.778 1.00 0.00 C HETATM 154 N23 UNL 1 -4.484 4.194 5.269 1.00 0.00 N HETATM 155 N24 UNL 1 -5.593 3.351 3.391 1.00 0.00 N HETATM 156 N25 UNL 1 -8.550 -0.925 2.315 1.00 0.00 N HETATM 157 CA3 UNL 1 -8.041 -0.184 1.157 1.00 0.00 C HETATM 158 O30 UNL 1 -7.237 0.774 1.301 1.00 0.00 O HETATM 159 CA4 UNL 1 -8.446 -0.543 -0.150 1.00 0.00 C HETATM 160 CA5 UNL 1 -9.396 0.689 -0.660 1.00 0.00 C HETATM 161 CA6 UNL 1 -10.595 0.743 0.166 1.00 0.00 C HETATM 162 CA7 UNL 1 -11.395 -0.310 0.546 1.00 0.00 C HETATM 163 N26 UNL 1 -12.497 0.135 1.191 1.00 0.00 N HETATM 164 CA8 UNL 1 -12.381 1.521 1.232 1.00 0.00 C HETATM 165 N27 UNL 1 -11.242 1.853 0.607 1.00 0.00 N HETATM 166 N28 UNL 1 -7.780 -0.859 -1.306 1.00 0.00 N HETATM 167 CA9 UNL 1 -7.400 0.008 -2.409 1.00 0.00 C HETATM 168 O31 UNL 1 -7.544 1.211 -2.377 1.00 0.00 O HETATM 169 CB0 UNL 1 -6.873 -0.775 -3.531 1.00 0.00 C HETATM 170 CB1 UNL 1 -8.399 -1.376 -3.977 1.00 0.00 C HETATM 171 N29 UNL 1 -6.486 -0.328 -4.749 1.00 0.00 N HETATM 172 CB2 UNL 1 -5.391 -0.823 -5.559 1.00 0.00 C HETATM 173 O32 UNL 1 -4.613 -1.610 -5.203 1.00 0.00 O HETATM 174 CB3 UNL 1 -5.508 -0.159 -6.930 1.00 0.00 C HETATM 175 CB4 UNL 1 -6.688 -1.267 -7.328 1.00 0.00 C HETATM 176 CB5 UNL 1 -7.305 -0.992 -8.603 1.00 0.00 C HETATM 177 CB6 UNL 1 -8.277 -2.097 -8.899 1.00 0.00 C HETATM 178 N30 UNL 1 -7.977 -2.731 -10.152 1.00 0.00 N HETATM 179 CB7 UNL 1 -7.476 -4.026 -10.310 1.00 0.00 C HETATM 180 N31 UNL 1 -7.744 -4.814 -9.289 1.00 0.00 N HETATM 181 N32 UNL 1 -6.687 -4.426 -11.404 1.00 0.00 N HETATM 182 N33 UNL 1 -4.621 -0.356 -7.927 1.00 0.00 N HETATM 183 CB8 UNL 1 -3.975 0.586 -8.878 1.00 0.00 C HETATM 184 O33 UNL 1 -4.264 1.747 -8.698 1.00 0.00 O HETATM 185 CB9 UNL 1 -3.106 -0.117 -9.828 1.00 0.00 C HETATM 186 CC0 UNL 1 -3.858 -1.340 -10.306 1.00 0.00 C HETATM 187 CC1 UNL 1 -4.830 -1.316 -11.403 1.00 0.00 C HETATM 188 CC2 UNL 1 -4.206 -1.577 -12.795 1.00 0.00 C HETATM 189 CC3 UNL 1 -5.354 0.144 -11.636 1.00 0.00 C HETATM 190 N34 UNL 1 -1.789 -0.027 -9.987 1.00 0.00 N HETATM 191 CC4 UNL 1 -1.146 -0.191 -11.297 1.00 0.00 C HETATM 192 O34 UNL 1 -1.819 -0.221 -12.266 1.00 0.00 O HETATM 193 CC5 UNL 1 0.281 -0.326 -11.264 1.00 0.00 C HETATM 194 CC6 UNL 1 1.259 0.758 -11.320 1.00 0.00 C HETATM 195 CC7 UNL 1 1.393 1.496 -12.610 1.00 0.00 C HETATM 196 S1 UNL 1 3.241 1.753 -12.852 1.00 0.00 S HETATM 197 CC8 UNL 1 3.877 2.716 -11.486 1.00 0.00 C HETATM 198 N35 UNL 1 0.859 -1.599 -11.180 1.00 0.00 N HETATM 199 CC9 UNL 1 0.566 -2.969 -11.315 1.00 0.00 C HETATM 200 O35 UNL 1 -0.545 -3.435 -11.500 1.00 0.00 O HETATM 201 CD0 UNL 1 1.750 -3.898 -11.182 1.00 0.00 C HETATM 202 CD1 UNL 1 3.024 -3.160 -11.418 1.00 0.00 C HETATM 203 N36 UNL 1 1.822 -4.944 -10.307 1.00 0.00 N HETATM 204 CD2 UNL 1 1.147 -6.165 -10.384 1.00 0.00 C HETATM 205 O36 UNL 1 0.342 -6.250 -11.405 1.00 0.00 O HETATM 206 CD3 UNL 1 1.219 -7.305 -9.517 1.00 0.00 C HETATM 207 CD4 UNL 1 2.443 -8.218 -9.901 1.00 0.00 C HETATM 208 CD5 UNL 1 2.325 -9.468 -9.120 1.00 0.00 C HETATM 209 N37 UNL 1 2.813 -9.838 -7.877 1.00 0.00 N HETATM 210 O37 UNL 1 1.624 -10.381 -9.745 1.00 0.00 O HETATM 211 N38 UNL 1 0.151 -8.212 -9.364 1.00 0.00 N HETATM 212 CD6 UNL 1 -0.515 -8.401 -8.088 1.00 0.00 C HETATM 213 O38 UNL 1 -0.147 -7.702 -7.131 1.00 0.00 O HETATM 214 CD7 UNL 1 -1.542 -9.413 -8.008 1.00 0.00 C HETATM 215 CD8 UNL 1 -2.861 -9.258 -8.682 1.00 0.00 C HETATM 216 CD9 UNL 1 -3.805 -8.310 -8.142 1.00 0.00 C HETATM 217 O39 UNL 1 -5.052 -8.534 -8.489 1.00 0.00 O HETATM 218 O40 UNL 1 -3.632 -7.235 -7.349 1.00 0.00 O HETATM 219 N39 UNL 1 -1.923 -9.481 -6.544 1.00 0.00 N HETATM 220 CE0 UNL 1 -2.915 -10.417 -6.053 1.00 0.00 C HETATM 221 O41 UNL 1 -3.464 -11.170 -6.806 1.00 0.00 O HETATM 222 CE1 UNL 1 -3.057 -10.311 -4.596 1.00 0.00 C HETATM 223 CE2 UNL 1 -3.842 -9.354 -3.900 1.00 0.00 C HETATM 224 CE3 UNL 1 -5.292 -9.223 -3.839 1.00 0.00 C HETATM 225 CE4 UNL 1 -5.949 -9.751 -2.680 1.00 0.00 C HETATM 226 CE5 UNL 1 -7.290 -9.534 -2.471 1.00 0.00 C HETATM 227 CE6 UNL 1 -8.080 -8.810 -3.362 1.00 0.00 C HETATM 228 CE7 UNL 1 -7.455 -8.324 -4.484 1.00 0.00 C HETATM 229 CE8 UNL 1 -6.091 -8.537 -4.700 1.00 0.00 C HETATM 230 N40 UNL 1 -1.764 -10.687 -4.021 1.00 0.00 N HETATM 231 CE9 UNL 1 -1.611 -11.117 -2.698 1.00 0.00 C HETATM 232 O42 UNL 1 -2.601 -11.161 -1.929 1.00 0.00 O HETATM 233 CF0 UNL 1 -0.269 -11.543 -2.160 1.00 0.00 C HETATM 234 CF1 UNL 1 -0.561 -12.741 -1.280 1.00 0.00 C HETATM 235 CF2 UNL 1 0.082 -12.490 0.044 1.00 0.00 C HETATM 236 CF3 UNL 1 0.818 -11.210 -0.074 1.00 0.00 C HETATM 237 N41 UNL 1 0.385 -10.567 -1.302 1.00 0.00 N HETATM 238 CF4 UNL 1 0.383 -9.222 -1.645 1.00 0.00 C HETATM 239 O43 UNL 1 1.098 -8.823 -2.615 1.00 0.00 O HETATM 240 CF5 UNL 1 -0.426 -8.157 -1.016 1.00 0.00 C HETATM 241 CF6 UNL 1 -1.425 -8.726 -0.185 1.00 0.00 C HETATM 242 CF7 UNL 1 -2.594 -7.956 0.365 1.00 0.00 C HETATM 243 CF8 UNL 1 -3.695 -8.946 0.773 1.00 0.00 C HETATM 244 N42 UNL 1 -4.806 -8.413 1.417 1.00 0.00 N HETATM 245 CF9 UNL 1 -5.756 -7.580 0.759 1.00 0.00 C HETATM 246 N43 UNL 1 -5.373 -6.886 -0.211 1.00 0.00 N HETATM 247 N44 UNL 1 -7.065 -7.378 1.346 1.00 0.00 N HETATM 248 N45 UNL 1 -0.018 -6.852 -1.134 1.00 0.00 N HETATM 249 CG0 UNL 1 1.200 -6.246 -1.596 1.00 0.00 C HETATM 250 O44 UNL 1 2.223 -6.858 -1.819 1.00 0.00 O HETATM 251 CG1 UNL 1 1.074 -4.748 -1.779 1.00 0.00 C HETATM 252 CG2 UNL 1 -0.304 -4.524 -2.258 1.00 0.00 C HETATM 253 O45 UNL 1 -0.458 -5.532 -3.302 1.00 0.00 O HETATM 254 N46 UNL 1 1.835 -3.909 -0.984 1.00 0.00 N HETATM 255 CG3 UNL 1 2.516 -2.818 -1.606 1.00 0.00 C HETATM 256 O46 UNL 1 2.420 -2.607 -2.796 1.00 0.00 O HETATM 257 CG4 UNL 1 3.353 -1.922 -0.643 1.00 0.00 C HETATM 258 CG5 UNL 1 4.354 -2.867 -0.148 1.00 0.00 C HETATM 259 CG6 UNL 1 5.332 -3.445 -1.121 1.00 0.00 C HETATM 260 CG7 UNL 1 4.853 -4.219 -2.272 1.00 0.00 C HETATM 261 CG8 UNL 1 6.205 -4.376 -0.257 1.00 0.00 C HETATM 262 N47 UNL 1 3.735 -0.861 -1.563 1.00 0.00 N HETATM 263 CG9 UNL 1 3.333 0.507 -1.435 1.00 0.00 C HETATM 264 O47 UNL 1 2.701 0.839 -0.431 1.00 0.00 O HETATM 265 CH0 UNL 1 3.649 1.365 -2.527 1.00 0.00 C HETATM 266 CH1 UNL 1 4.571 0.669 -3.545 1.00 0.00 C HETATM 267 CH2 UNL 1 4.729 1.830 -4.462 1.00 0.00 C HETATM 268 CH3 UNL 1 5.178 2.852 -3.332 1.00 0.00 C HETATM 269 N48 UNL 1 3.952 2.744 -2.524 1.00 0.00 N HETATM 270 CH4 UNL 1 3.311 3.764 -1.838 1.00 0.00 C HETATM 271 O48 UNL 1 2.009 3.527 -1.746 1.00 0.00 O HETATM 272 CH5 UNL 1 3.715 4.988 -1.213 1.00 0.00 C HETATM 273 N49 UNL 1 2.844 5.992 -0.916 1.00 0.00 N HETATM 274 CH6 UNL 1 2.546 6.624 0.362 1.00 0.00 C HETATM 275 O49 UNL 1 3.037 6.210 1.383 1.00 0.00 O HETATM 276 CH7 UNL 1 1.612 7.746 0.290 1.00 0.00 C HETATM 277 N50 UNL 1 0.354 7.514 0.831 1.00 0.00 N HETATM 278 CH8 UNL 1 -0.686 8.442 0.811 1.00 0.00 C HETATM 279 O50 UNL 1 -0.836 9.606 0.598 1.00 0.00 O HETATM 280 CH9 UNL 1 -2.003 7.686 1.063 1.00 0.00 C HETATM 281 CI0 UNL 1 -2.261 7.508 -0.501 1.00 0.00 C HETATM 282 CI1 UNL 1 -3.684 7.482 -0.629 1.00 0.00 C HETATM 283 CI2 UNL 1 -4.235 8.266 0.550 1.00 0.00 C HETATM 284 N51 UNL 1 -3.104 8.387 1.479 1.00 0.00 N HETATM 285 CI3 UNL 1 -3.205 9.042 2.773 1.00 0.00 C HETATM 286 O51 UNL 1 -2.215 9.294 3.462 1.00 0.00 O HETATM 287 CI4 UNL 1 -4.573 9.366 3.266 1.00 0.00 C HETATM 288 N52 UNL 1 -5.568 9.473 2.284 1.00 0.00 N HETATM 289 CI5 UNL 1 -4.804 8.118 4.193 1.00 0.00 C HETATM 290 CI6 UNL 1 -6.150 8.154 4.741 1.00 0.00 C HETATM 291 CI7 UNL 1 -6.502 9.311 5.444 1.00 0.00 C HETATM 292 CI8 UNL 1 -7.738 9.303 6.079 1.00 0.00 C HETATM 293 CI9 UNL 1 -8.550 8.163 6.006 1.00 0.00 C HETATM 294 CJ0 UNL 1 -8.141 7.048 5.298 1.00 0.00 C HETATM 295 CJ1 UNL 1 -6.935 7.030 4.644 1.00 0.00 C HETATM 296 CJ2 UNL 1 2.200 9.098 0.554 1.00 0.00 C HETATM 297 CJ3 UNL 1 2.217 9.456 2.030 1.00 0.00 C HETATM 298 O52 UNL 1 1.395 10.050 -0.116 1.00 0.00 O HETATM 299 CJ4 UNL 1 4.798 5.713 -2.072 1.00 0.00 C HETATM 300 CJ5 UNL 1 4.893 7.135 -1.334 1.00 0.00 C HETATM 301 CJ6 UNL 1 6.142 5.139 -1.734 1.00 0.00 C HETATM 302 CJ7 UNL 1 7.169 5.620 -2.726 1.00 0.00 C HETATM 303 CJ8 UNL 1 -1.122 2.946 0.867 1.00 0.00 C HETATM 304 CJ9 UNL 1 -0.726 4.143 0.007 1.00 0.00 C HETATM 305 O53 UNL 1 -0.390 1.954 0.251 1.00 0.00 O HETATM 306 CK0 UNL 1 9.359 -1.727 -3.588 1.00 0.00 C HETATM 307 O54 UNL 1 10.657 -1.676 -3.963 1.00 0.00 O HETATM 308 N53 UNL 1 8.564 -1.372 -4.663 1.00 0.00 N HETATM 309 CK1 UNL 1 8.499 0.080 -5.052 1.00 0.00 C HETATM 310 CK2 UNL 1 9.026 -0.082 -6.436 1.00 0.00 C HETATM 311 CK3 UNL 1 8.863 -1.562 -6.829 1.00 0.00 C HETATM 312 CK4 UNL 1 7.842 -1.974 -5.695 1.00 0.00 C HETATM 313 CK5 UNL 1 6.506 -1.411 -6.022 1.00 0.00 C HETATM 314 O55 UNL 1 6.303 -0.207 -6.114 1.00 0.00 O HETATM 315 N54 UNL 1 5.401 -2.269 -6.204 1.00 0.00 N HETATM 316 CK6 UNL 1 4.006 -2.079 -6.311 1.00 0.00 C HETATM 317 CK7 UNL 1 3.401 -3.279 -6.944 1.00 0.00 C HETATM 318 CK8 UNL 1 2.035 -3.694 -6.901 1.00 0.00 C HETATM 319 CK9 UNL 1 0.821 -3.147 -7.466 1.00 0.00 C HETATM 320 CL0 UNL 1 -0.322 -4.196 -7.277 1.00 0.00 C HETATM 321 N55 UNL 1 -1.516 -3.663 -7.840 1.00 0.00 N HETATM 322 CL1 UNL 1 3.546 -0.857 -7.084 1.00 0.00 C HETATM 323 O56 UNL 1 4.079 -0.478 -8.100 1.00 0.00 O HETATM 324 N56 UNL 1 2.434 -0.164 -6.521 1.00 0.00 N HETATM 325 CL2 UNL 1 1.699 0.911 -6.842 1.00 0.00 C HETATM 326 CL3 UNL 1 0.154 0.788 -6.572 1.00 0.00 C HETATM 327 CL4 UNL 1 -0.091 0.511 -5.135 1.00 0.00 C HETATM 328 CL5 UNL 1 -1.513 0.642 -4.786 1.00 0.00 C HETATM 329 O57 UNL 1 -1.860 0.346 -3.621 1.00 0.00 O HETATM 330 O58 UNL 1 -2.493 1.071 -5.667 1.00 0.00 O HETATM 331 CL6 UNL 1 1.853 2.319 -7.103 1.00 0.00 C HETATM 332 O59 UNL 1 2.624 2.866 -7.922 1.00 0.00 O HETATM 333 N57 UNL 1 0.994 3.230 -6.330 1.00 0.00 N HETATM 334 CL7 UNL 1 0.862 4.605 -6.468 1.00 0.00 C HETATM 335 CL8 UNL 1 1.862 5.593 -6.136 1.00 0.00 C HETATM 336 CL9 UNL 1 1.375 7.007 -6.516 1.00 0.00 C HETATM 337 CM0 UNL 1 2.618 7.777 -6.892 1.00 0.00 C HETATM 338 N58 UNL 1 3.814 7.403 -6.307 1.00 0.00 N HETATM 339 O60 UNL 1 2.476 8.749 -7.714 1.00 0.00 O HETATM 340 CM1 UNL 1 -0.542 5.046 -6.172 1.00 0.00 C HETATM 341 O61 UNL 1 -1.442 4.260 -6.624 1.00 0.00 O HETATM 342 N59 UNL 1 -0.923 6.201 -5.498 1.00 0.00 N HETATM 343 CM2 UNL 1 -2.345 6.569 -5.416 1.00 0.00 C HETATM 344 CM3 UNL 1 -2.790 6.357 -6.904 1.00 0.00 C HETATM 345 CM4 UNL 1 -4.168 6.540 -7.284 1.00 0.00 C HETATM 346 CM5 UNL 1 -4.908 7.807 -7.148 1.00 0.00 C HETATM 347 CM6 UNL 1 -6.197 7.723 -8.070 1.00 0.00 C HETATM 348 N60 UNL 1 -5.709 7.662 -9.437 1.00 0.00 N HETATM 349 CM7 UNL 1 -2.445 8.078 -5.396 1.00 0.00 C HETATM 350 O62 UNL 1 -1.421 8.643 -5.885 1.00 0.00 O HETATM 351 N61 UNL 1 -3.502 8.728 -4.918 1.00 0.00 N HETATM 352 CM8 UNL 1 -3.834 10.188 -4.752 1.00 0.00 C HETATM 353 CM9 UNL 1 -5.285 10.285 -4.466 1.00 0.00 C HETATM 354 CN0 UNL 1 -5.790 11.517 -3.924 1.00 0.00 C HETATM 355 CN1 UNL 1 -5.651 12.736 -4.430 1.00 0.00 C HETATM 356 CN2 UNL 1 -5.905 13.867 -3.621 1.00 0.00 C HETATM 357 CN3 UNL 1 -6.329 13.720 -2.289 1.00 0.00 C HETATM 358 O63 UNL 1 -6.635 14.852 -1.492 1.00 0.00 O HETATM 359 CN4 UNL 1 -6.473 12.460 -1.763 1.00 0.00 C HETATM 360 CN5 UNL 1 -6.207 11.384 -2.545 1.00 0.00 C HETATM 361 CN6 UNL 1 -2.853 10.539 -3.635 1.00 0.00 C HETATM 362 O64 UNL 1 -1.830 9.972 -3.599 1.00 0.00 O HETATM 363 N62 UNL 1 -3.269 11.550 -2.717 1.00 0.00 N HETATM 364 CN7 UNL 1 -2.536 11.807 -1.529 1.00 0.00 C HETATM 365 CN8 UNL 1 -1.106 11.930 -1.604 1.00 0.00 C HETATM 366 O65 UNL 1 -0.629 12.907 -2.411 1.00 0.00 O HETATM 367 CN9 UNL 1 -3.227 12.542 -0.451 1.00 0.00 C HETATM 368 O66 UNL 1 -4.291 12.150 0.059 1.00 0.00 O HETATM 369 O67 UNL 1 -2.732 13.746 0.101 1.00 0.00 O HETATM 370 H1 UNL 1 11.645 -5.897 -2.591 1.00 0.00 H HETATM 371 H2 UNL 1 12.084 -5.008 -1.120 1.00 0.00 H HETATM 372 H3 UNL 1 10.423 -5.728 -1.199 1.00 0.00 H HETATM 373 H4 UNL 1 10.608 -4.244 -3.594 1.00 0.00 H HETATM 374 H5 UNL 1 11.553 -3.265 -2.504 1.00 0.00 H HETATM 375 H6 UNL 1 8.604 -4.144 -2.280 1.00 0.00 H HETATM 376 H7 UNL 1 8.964 -2.770 -0.077 1.00 0.00 H HETATM 377 H8 UNL 1 8.924 -4.552 -0.070 1.00 0.00 H HETATM 378 H9 UNL 1 10.489 -3.861 -0.094 1.00 0.00 H HETATM 379 H10 UNL 1 8.083 -1.995 -1.940 1.00 0.00 H HETATM 380 H11 UNL 1 9.412 -0.292 -1.193 1.00 0.00 H HETATM 381 H12 UNL 1 10.483 0.583 0.046 1.00 0.00 H HETATM 382 H13 UNL 1 11.994 0.130 2.447 1.00 0.00 H HETATM 383 H14 UNL 1 12.745 -0.900 1.264 1.00 0.00 H HETATM 384 H15 UNL 1 14.798 -0.086 0.610 1.00 0.00 H HETATM 385 H16 UNL 1 16.307 1.789 0.599 1.00 0.00 H HETATM 386 H17 UNL 1 15.222 5.280 1.006 1.00 0.00 H HETATM 387 H18 UNL 1 13.051 4.522 1.240 1.00 0.00 H HETATM 388 H19 UNL 1 11.534 2.531 1.197 1.00 0.00 H HETATM 389 H20 UNL 1 9.159 0.279 1.716 1.00 0.00 H HETATM 390 H21 UNL 1 10.705 0.252 4.549 1.00 0.00 H HETATM 391 H22 UNL 1 9.523 1.369 2.488 1.00 0.00 H HETATM 392 H23 UNL 1 10.504 1.722 3.813 1.00 0.00 H HETATM 393 H24 UNL 1 8.824 2.093 4.022 1.00 0.00 H HETATM 394 H25 UNL 1 9.477 -1.157 5.912 1.00 0.00 H HETATM 395 H26 UNL 1 9.634 1.446 7.808 1.00 0.00 H HETATM 396 H27 UNL 1 10.524 -0.559 7.313 1.00 0.00 H HETATM 397 H28 UNL 1 9.061 -1.530 7.866 1.00 0.00 H HETATM 398 H29 UNL 1 9.825 0.594 9.729 1.00 0.00 H HETATM 399 H30 UNL 1 9.532 -1.141 10.053 1.00 0.00 H HETATM 400 H31 UNL 1 11.938 0.085 11.488 1.00 0.00 H HETATM 401 H32 UNL 1 7.247 -0.130 8.778 1.00 0.00 H HETATM 402 H33 UNL 1 6.955 -0.299 10.879 1.00 0.00 H HETATM 403 H34 UNL 1 7.045 0.644 12.989 1.00 0.00 H HETATM 404 H35 UNL 1 8.534 1.120 12.039 1.00 0.00 H HETATM 405 H36 UNL 1 7.959 3.372 12.649 1.00 0.00 H HETATM 406 H37 UNL 1 6.572 3.171 11.563 1.00 0.00 H HETATM 407 H38 UNL 1 5.295 1.825 15.161 1.00 0.00 H HETATM 408 H39 UNL 1 4.907 1.977 10.695 1.00 0.00 H HETATM 409 H40 UNL 1 3.019 1.060 10.784 1.00 0.00 H HETATM 410 H41 UNL 1 2.161 0.129 13.540 1.00 0.00 H HETATM 411 H42 UNL 1 2.744 1.842 13.220 1.00 0.00 H HETATM 412 H43 UNL 1 -0.090 -0.479 12.918 1.00 0.00 H HETATM 413 H44 UNL 1 -2.090 -0.084 11.519 1.00 0.00 H HETATM 414 H45 UNL 1 -2.119 1.738 9.874 1.00 0.00 H HETATM 415 H46 UNL 1 -0.209 3.169 9.625 1.00 0.00 H HETATM 416 H47 UNL 1 1.795 2.829 11.069 1.00 0.00 H HETATM 417 H48 UNL 1 1.484 -1.019 11.322 1.00 0.00 H HETATM 418 H49 UNL 1 1.790 -3.455 10.410 1.00 0.00 H HETATM 419 H50 UNL 1 4.591 -3.501 9.652 1.00 0.00 H HETATM 420 H51 UNL 1 3.563 -4.909 9.935 1.00 0.00 H HETATM 421 H52 UNL 1 2.991 -5.189 7.658 1.00 0.00 H HETATM 422 H53 UNL 1 3.603 -3.583 7.156 1.00 0.00 H HETATM 423 H54 UNL 1 6.329 -4.177 6.159 1.00 0.00 H HETATM 424 H55 UNL 1 2.690 -2.494 7.769 1.00 0.00 H HETATM 425 H56 UNL 1 2.144 -1.033 6.520 1.00 0.00 H HETATM 426 H57 UNL 1 1.765 1.591 6.610 1.00 0.00 H HETATM 427 H58 UNL 1 1.509 1.214 8.308 1.00 0.00 H HETATM 428 H59 UNL 1 3.897 1.852 7.209 1.00 0.00 H HETATM 429 H60 UNL 1 3.846 1.025 8.705 1.00 0.00 H HETATM 430 H61 UNL 1 5.405 -2.036 7.557 1.00 0.00 H HETATM 431 H62 UNL 1 5.190 -0.851 8.834 1.00 0.00 H HETATM 432 H63 UNL 1 0.001 -1.112 5.666 1.00 0.00 H HETATM 433 H64 UNL 1 -0.506 0.046 4.185 1.00 0.00 H HETATM 434 H65 UNL 1 -3.116 -0.298 5.719 1.00 0.00 H HETATM 435 H66 UNL 1 -1.824 -1.371 5.125 1.00 0.00 H HETATM 436 H67 UNL 1 -4.611 -1.418 4.667 1.00 0.00 H HETATM 437 H68 UNL 1 -5.846 -2.174 2.633 1.00 0.00 H HETATM 438 H69 UNL 1 -4.845 -2.831 -0.140 1.00 0.00 H HETATM 439 H70 UNL 1 -2.674 -0.614 0.289 1.00 0.00 H HETATM 440 H71 UNL 1 -1.498 0.179 2.291 1.00 0.00 H HETATM 441 H72 UNL 1 -2.287 2.393 4.911 1.00 0.00 H HETATM 442 H73 UNL 1 -0.167 2.062 2.444 1.00 0.00 H HETATM 443 H74 UNL 1 0.882 4.700 2.065 1.00 0.00 H HETATM 444 H75 UNL 1 2.991 4.406 2.994 1.00 0.00 H HETATM 445 H76 UNL 1 2.554 4.294 6.043 1.00 0.00 H HETATM 446 H77 UNL 1 4.103 4.837 5.278 1.00 0.00 H HETATM 447 H78 UNL 1 4.163 6.709 3.883 1.00 0.00 H HETATM 448 H79 UNL 1 2.623 1.796 3.540 1.00 0.00 H HETATM 449 H80 UNL 1 6.115 0.994 3.248 1.00 0.00 H HETATM 450 H81 UNL 1 4.443 2.256 0.998 1.00 0.00 H HETATM 451 H82 UNL 1 5.663 0.911 0.704 1.00 0.00 H HETATM 452 H83 UNL 1 5.185 4.436 2.204 1.00 0.00 H HETATM 453 H84 UNL 1 6.860 6.080 2.249 1.00 0.00 H HETATM 454 H85 UNL 1 9.103 5.633 1.295 1.00 0.00 H HETATM 455 H86 UNL 1 9.602 3.419 0.391 1.00 0.00 H HETATM 456 H87 UNL 1 7.892 1.664 0.432 1.00 0.00 H HETATM 457 H88 UNL 1 5.055 -0.869 2.347 1.00 0.00 H HETATM 458 H89 UNL 1 2.985 -2.211 2.057 1.00 0.00 H HETATM 459 H90 UNL 1 4.767 -3.449 3.090 1.00 0.00 H HETATM 460 H91 UNL 1 5.255 -1.777 3.584 1.00 0.00 H HETATM 461 H92 UNL 1 4.348 -2.779 4.683 1.00 0.00 H HETATM 462 H93 UNL 1 2.520 -3.374 4.648 1.00 0.00 H HETATM 463 H94 UNL 1 0.908 -4.967 4.381 1.00 0.00 H HETATM 464 H95 UNL 1 0.439 -4.732 2.196 1.00 0.00 H HETATM 465 H96 UNL 1 -0.709 -5.798 3.154 1.00 0.00 H HETATM 466 H97 UNL 1 -1.672 -3.016 2.916 1.00 0.00 H HETATM 467 H98 UNL 1 -2.585 -4.145 0.471 1.00 0.00 H HETATM 468 H99 UNL 1 -1.504 -2.748 0.544 1.00 0.00 H HETATM 469 HA0 UNL 1 -0.787 -4.380 0.534 1.00 0.00 H HETATM 470 HA1 UNL 1 -2.621 -5.696 3.001 1.00 0.00 H HETATM 471 HA2 UNL 1 -3.397 -4.819 1.693 1.00 0.00 H HETATM 472 HA3 UNL 1 -3.539 -4.083 3.282 1.00 0.00 H HETATM 473 HA4 UNL 1 -1.550 -3.418 5.247 1.00 0.00 H HETATM 474 HA5 UNL 1 -3.451 -4.976 5.418 1.00 0.00 H HETATM 475 HA6 UNL 1 -2.948 -7.353 7.169 1.00 0.00 H HETATM 476 HA7 UNL 1 -2.522 -7.538 5.473 1.00 0.00 H HETATM 477 HA8 UNL 1 -5.289 -6.975 6.637 1.00 0.00 H HETATM 478 HA9 UNL 1 -4.900 -6.344 5.012 1.00 0.00 H HETATM 479 HB0 UNL 1 -6.968 -8.414 5.412 1.00 0.00 H HETATM 480 HB1 UNL 1 -6.297 -9.392 4.109 1.00 0.00 H HETATM 481 HB2 UNL 1 -1.916 -3.990 7.504 1.00 0.00 H HETATM 482 HB3 UNL 1 -3.100 -2.717 8.882 1.00 0.00 H HETATM 483 HB4 UNL 1 -4.615 -2.653 10.924 1.00 0.00 H HETATM 484 HB5 UNL 1 -5.435 -4.175 10.308 1.00 0.00 H HETATM 485 HB6 UNL 1 -1.691 -4.016 9.913 1.00 0.00 H HETATM 486 HB7 UNL 1 -2.430 -6.799 13.015 1.00 0.00 H HETATM 487 HB8 UNL 1 -4.628 -5.529 12.511 1.00 0.00 H HETATM 488 HB9 UNL 1 -5.308 -1.608 8.787 1.00 0.00 H HETATM 489 HC0 UNL 1 -6.861 -1.128 7.485 1.00 0.00 H HETATM 490 HC1 UNL 1 -9.030 -1.669 7.270 1.00 0.00 H HETATM 491 HC2 UNL 1 -8.683 -3.453 6.952 1.00 0.00 H HETATM 492 HC3 UNL 1 -7.243 -3.388 8.992 1.00 0.00 H HETATM 493 HC4 UNL 1 -8.844 -0.909 9.914 1.00 0.00 H HETATM 494 HC5 UNL 1 -7.234 -0.721 9.200 1.00 0.00 H HETATM 495 HC6 UNL 1 -7.384 -1.734 10.628 1.00 0.00 H HETATM 496 HC7 UNL 1 -9.560 -4.245 8.645 1.00 0.00 H HETATM 497 HC8 UNL 1 -10.133 -2.965 9.838 1.00 0.00 H HETATM 498 HC9 UNL 1 -8.825 -4.226 10.250 1.00 0.00 H HETATM 499 HD0 UNL 1 -6.383 -1.399 4.968 1.00 0.00 H HETATM 500 HD1 UNL 1 -9.325 0.086 3.773 1.00 0.00 H HETATM 501 HD2 UNL 1 -6.375 0.389 4.248 1.00 0.00 H HETATM 502 HD3 UNL 1 -7.601 1.371 3.234 1.00 0.00 H HETATM 503 HD4 UNL 1 -8.185 0.446 6.036 1.00 0.00 H HETATM 504 HD5 UNL 1 -9.070 1.491 4.880 1.00 0.00 H HETATM 505 HD6 UNL 1 -7.810 3.332 5.451 1.00 0.00 H HETATM 506 HD7 UNL 1 -7.412 2.394 6.890 1.00 0.00 H HETATM 507 HD8 UNL 1 -5.347 1.508 5.896 1.00 0.00 H HETATM 508 HD9 UNL 1 -4.180 4.277 6.202 1.00 0.00 H HETATM 509 HE0 UNL 1 -5.801 4.264 2.932 1.00 0.00 H HETATM 510 HE1 UNL 1 -5.643 2.484 2.845 1.00 0.00 H HETATM 511 HE2 UNL 1 -9.122 -1.753 2.004 1.00 0.00 H HETATM 512 HE3 UNL 1 -9.343 -1.292 -0.032 1.00 0.00 H HETATM 513 HE4 UNL 1 -9.619 0.425 -1.682 1.00 0.00 H HETATM 514 HE5 UNL 1 -8.760 1.577 -0.501 1.00 0.00 H HETATM 515 HE6 UNL 1 -11.215 -1.361 0.394 1.00 0.00 H HETATM 516 HE7 UNL 1 -13.139 2.161 1.649 1.00 0.00 H HETATM 517 HE8 UNL 1 -10.922 2.835 0.483 1.00 0.00 H HETATM 518 HE9 UNL 1 -7.478 -1.897 -1.432 1.00 0.00 H HETATM 519 HF0 UNL 1 -6.377 -1.684 -3.191 1.00 0.00 H HETATM 520 HF1 UNL 1 -8.116 -2.305 -4.394 1.00 0.00 H HETATM 521 HF2 UNL 1 -8.974 -1.366 -3.104 1.00 0.00 H HETATM 522 HF3 UNL 1 -8.684 -0.628 -4.748 1.00 0.00 H HETATM 523 HF4 UNL 1 -6.988 0.522 -5.183 1.00 0.00 H HETATM 524 HF5 UNL 1 -5.998 0.810 -6.856 1.00 0.00 H HETATM 525 HF6 UNL 1 -5.960 -2.211 -7.427 1.00 0.00 H HETATM 526 HF7 UNL 1 -7.252 -1.510 -6.501 1.00 0.00 H HETATM 527 HF8 UNL 1 -7.895 -0.029 -8.465 1.00 0.00 H HETATM 528 HF9 UNL 1 -6.630 -0.880 -9.404 1.00 0.00 H HETATM 529 HG0 UNL 1 -9.316 -1.638 -8.930 1.00 0.00 H HETATM 530 HG1 UNL 1 -8.250 -2.894 -8.073 1.00 0.00 H HETATM 531 HG2 UNL 1 -8.279 -2.260 -11.033 1.00 0.00 H HETATM 532 HG3 UNL 1 -7.124 -5.937 -9.512 1.00 0.00 H HETATM 533 HG4 UNL 1 -5.808 -5.046 -11.274 1.00 0.00 H HETATM 534 HG5 UNL 1 -6.886 -4.098 -12.394 1.00 0.00 H HETATM 535 HG6 UNL 1 -4.251 -1.373 -7.979 1.00 0.00 H HETATM 536 HG7 UNL 1 -3.448 0.587 -10.850 1.00 0.00 H HETATM 537 HG8 UNL 1 -4.293 -1.865 -9.413 1.00 0.00 H HETATM 538 HG9 UNL 1 -3.003 -2.068 -10.589 1.00 0.00 H HETATM 539 HH0 UNL 1 -5.675 -1.935 -11.277 1.00 0.00 H HETATM 540 HH1 UNL 1 -3.248 -2.113 -12.537 1.00 0.00 H HETATM 541 HH2 UNL 1 -4.796 -2.404 -13.287 1.00 0.00 H HETATM 542 HH3 UNL 1 -4.081 -0.734 -13.417 1.00 0.00 H HETATM 543 HH4 UNL 1 -6.244 -0.009 -12.294 1.00 0.00 H HETATM 544 HH5 UNL 1 -5.599 0.668 -10.755 1.00 0.00 H HETATM 545 HH6 UNL 1 -4.625 0.677 -12.339 1.00 0.00 H HETATM 546 HH7 UNL 1 -1.116 0.128 -9.221 1.00 0.00 H HETATM 547 HH8 UNL 1 0.290 -0.427 -12.613 1.00 0.00 H HETATM 548 HH9 UNL 1 0.833 1.620 -10.571 1.00 0.00 H HETATM 549 HI0 UNL 1 2.214 0.572 -10.844 1.00 0.00 H HETATM 550 HI1 UNL 1 1.007 2.497 -12.583 1.00 0.00 H HETATM 551 HI2 UNL 1 1.044 0.879 -13.432 1.00 0.00 H HETATM 552 HI3 UNL 1 4.990 2.574 -11.456 1.00 0.00 H HETATM 553 HI4 UNL 1 3.609 3.777 -11.668 1.00 0.00 H HETATM 554 HI5 UNL 1 3.485 2.377 -10.509 1.00 0.00 H HETATM 555 HI6 UNL 1 1.918 -1.496 -10.847 1.00 0.00 H HETATM 556 HI7 UNL 1 1.601 -4.457 -12.242 1.00 0.00 H HETATM 557 HI8 UNL 1 3.834 -3.960 -11.423 1.00 0.00 H HETATM 558 HI9 UNL 1 3.018 -2.769 -12.472 1.00 0.00 H HETATM 559 HJ0 UNL 1 3.364 -2.453 -10.682 1.00 0.00 H HETATM 560 HJ1 UNL 1 2.466 -4.873 -9.431 1.00 0.00 H HETATM 561 HJ2 UNL 1 1.551 -6.982 -8.453 1.00 0.00 H HETATM 562 HJ3 UNL 1 3.372 -7.714 -9.480 1.00 0.00 H HETATM 563 HJ4 UNL 1 2.574 -8.310 -10.965 1.00 0.00 H HETATM 564 HJ5 UNL 1 3.774 -9.766 -7.485 1.00 0.00 H HETATM 565 HJ6 UNL 1 2.103 -10.273 -7.187 1.00 0.00 H HETATM 566 HJ7 UNL 1 -0.199 -8.767 -10.179 1.00 0.00 H HETATM 567 HJ8 UNL 1 -1.185 -10.421 -8.241 1.00 0.00 H HETATM 568 HJ9 UNL 1 -2.589 -8.852 -9.748 1.00 0.00 H HETATM 569 HK0 UNL 1 -3.305 -10.225 -8.926 1.00 0.00 H HETATM 570 HK1 UNL 1 -4.422 -6.658 -7.024 1.00 0.00 H HETATM 571 HK2 UNL 1 -1.390 -8.823 -5.940 1.00 0.00 H HETATM 572 HK3 UNL 1 -3.655 -11.347 -4.288 1.00 0.00 H HETATM 573 HK4 UNL 1 -3.486 -8.291 -4.356 1.00 0.00 H HETATM 574 HK5 UNL 1 -3.391 -9.162 -2.840 1.00 0.00 H HETATM 575 HK6 UNL 1 -5.323 -10.307 -2.030 1.00 0.00 H HETATM 576 HK7 UNL 1 -7.767 -9.939 -1.574 1.00 0.00 H HETATM 577 HK8 UNL 1 -9.126 -8.671 -3.161 1.00 0.00 H HETATM 578 HK9 UNL 1 -8.039 -7.757 -5.165 1.00 0.00 H HETATM 579 HL0 UNL 1 -5.675 -8.133 -5.613 1.00 0.00 H HETATM 580 HL1 UNL 1 -0.909 -10.627 -4.636 1.00 0.00 H HETATM 581 HL2 UNL 1 0.407 -11.856 -2.975 1.00 0.00 H HETATM 582 HL3 UNL 1 -1.682 -12.806 -1.077 1.00 0.00 H HETATM 583 HL4 UNL 1 -0.302 -13.684 -1.778 1.00 0.00 H HETATM 584 HL5 UNL 1 0.767 -13.367 0.223 1.00 0.00 H HETATM 585 HL6 UNL 1 -0.634 -12.517 0.896 1.00 0.00 H HETATM 586 HL7 UNL 1 1.927 -11.545 -0.237 1.00 0.00 H HETATM 587 HL8 UNL 1 0.764 -10.615 0.821 1.00 0.00 H HETATM 588 HL9 UNL 1 -1.211 -8.128 -2.089 1.00 0.00 H HETATM 589 HM0 UNL 1 -1.662 -9.786 -0.161 1.00 0.00 H HETATM 590 HM1 UNL 1 -0.750 -8.800 0.935 1.00 0.00 H HETATM 591 HM2 UNL 1 -2.386 -7.391 1.266 1.00 0.00 H HETATM 592 HM3 UNL 1 -3.068 -7.318 -0.404 1.00 0.00 H HETATM 593 HM4 UNL 1 -3.280 -9.891 1.177 1.00 0.00 H HETATM 594 HM5 UNL 1 -4.097 -9.278 -0.342 1.00 0.00 H HETATM 595 HM6 UNL 1 -5.018 -8.615 2.359 1.00 0.00 H HETATM 596 HM7 UNL 1 -6.089 -6.157 -0.765 1.00 0.00 H HETATM 597 HM8 UNL 1 -7.834 -7.844 0.870 1.00 0.00 H HETATM 598 HM9 UNL 1 -7.129 -6.803 2.170 1.00 0.00 H HETATM 599 HN0 UNL 1 -0.667 -6.123 -0.684 1.00 0.00 H HETATM 600 HN1 UNL 1 1.693 -4.680 -2.837 1.00 0.00 H HETATM 601 HN2 UNL 1 -1.084 -4.957 -1.559 1.00 0.00 H HETATM 602 HN3 UNL 1 -0.609 -3.568 -2.629 1.00 0.00 H HETATM 603 HN4 UNL 1 0.406 -5.540 -3.849 1.00 0.00 H HETATM 604 HN5 UNL 1 1.878 -4.052 0.059 1.00 0.00 H HETATM 605 HN6 UNL 1 2.633 -1.543 0.033 1.00 0.00 H HETATM 606 HN7 UNL 1 4.856 -2.714 0.799 1.00 0.00 H HETATM 607 HN8 UNL 1 3.723 -3.851 0.117 1.00 0.00 H HETATM 608 HN9 UNL 1 6.031 -2.644 -1.485 1.00 0.00 H HETATM 609 HO0 UNL 1 4.063 -4.940 -2.138 1.00 0.00 H HETATM 610 HO1 UNL 1 4.768 -3.587 -3.207 1.00 0.00 H HETATM 611 HO2 UNL 1 5.762 -4.877 -2.581 1.00 0.00 H HETATM 612 HO3 UNL 1 6.760 -3.678 0.420 1.00 0.00 H HETATM 613 HO4 UNL 1 5.584 -4.981 0.422 1.00 0.00 H HETATM 614 HO5 UNL 1 6.813 -5.031 -0.868 1.00 0.00 H HETATM 615 HO6 UNL 1 4.388 -1.184 -2.315 1.00 0.00 H HETATM 616 HO7 UNL 1 2.624 1.325 -3.185 1.00 0.00 H HETATM 617 HO8 UNL 1 5.539 0.364 -3.158 1.00 0.00 H HETATM 618 HO9 UNL 1 3.982 -0.194 -3.948 1.00 0.00 H HETATM 619 HP0 UNL 1 5.394 1.842 -5.269 1.00 0.00 H HETATM 620 HP1 UNL 1 3.684 2.189 -4.677 1.00 0.00 H HETATM 621 HP2 UNL 1 5.223 3.762 -3.939 1.00 0.00 H HETATM 622 HP3 UNL 1 6.031 2.499 -2.838 1.00 0.00 H HETATM 623 HP4 UNL 1 4.329 4.656 -0.289 1.00 0.00 H HETATM 624 HP5 UNL 1 2.222 6.385 -1.712 1.00 0.00 H HETATM 625 HP6 UNL 1 1.321 7.830 -0.879 1.00 0.00 H HETATM 626 HP7 UNL 1 0.184 6.580 1.307 1.00 0.00 H HETATM 627 HP8 UNL 1 -1.861 6.720 1.501 1.00 0.00 H HETATM 628 HP9 UNL 1 -1.571 6.798 -0.918 1.00 0.00 H HETATM 629 HQ0 UNL 1 -1.809 8.523 -0.885 1.00 0.00 H HETATM 630 HQ1 UNL 1 -4.037 7.942 -1.604 1.00 0.00 H HETATM 631 HQ2 UNL 1 -4.057 6.424 -0.635 1.00 0.00 H HETATM 632 HQ3 UNL 1 -4.570 9.259 0.171 1.00 0.00 H HETATM 633 HQ4 UNL 1 -5.007 7.638 0.988 1.00 0.00 H HETATM 634 HQ5 UNL 1 -4.473 10.274 3.899 1.00 0.00 H HETATM 635 HQ6 UNL 1 -6.393 8.880 2.504 1.00 0.00 H HETATM 636 HQ7 UNL 1 -5.850 10.490 2.152 1.00 0.00 H HETATM 637 HQ8 UNL 1 -4.633 7.266 3.481 1.00 0.00 H HETATM 638 HQ9 UNL 1 -3.967 8.132 4.910 1.00 0.00 H HETATM 639 HR0 UNL 1 -5.841 10.145 5.433 1.00 0.00 H HETATM 640 HR1 UNL 1 -8.007 10.178 6.639 1.00 0.00 H HETATM 641 HR2 UNL 1 -9.536 8.180 6.512 1.00 0.00 H HETATM 642 HR3 UNL 1 -8.783 6.167 5.224 1.00 0.00 H HETATM 643 HR4 UNL 1 -6.568 6.190 4.092 1.00 0.00 H HETATM 644 HR5 UNL 1 3.210 9.224 0.167 1.00 0.00 H HETATM 645 HR6 UNL 1 1.639 8.737 2.623 1.00 0.00 H HETATM 646 HR7 UNL 1 3.245 9.472 2.430 1.00 0.00 H HETATM 647 HR8 UNL 1 1.830 10.512 2.121 1.00 0.00 H HETATM 648 HR9 UNL 1 1.926 10.679 -0.650 1.00 0.00 H HETATM 649 HS0 UNL 1 4.487 5.928 -3.037 1.00 0.00 H HETATM 650 HS1 UNL 1 3.920 7.649 -1.561 1.00 0.00 H HETATM 651 HS2 UNL 1 5.063 7.008 -0.285 1.00 0.00 H HETATM 652 HS3 UNL 1 5.676 7.664 -1.828 1.00 0.00 H HETATM 653 HS4 UNL 1 6.197 4.153 -1.326 1.00 0.00 H HETATM 654 HS5 UNL 1 6.525 5.741 -0.764 1.00 0.00 H HETATM 655 HS6 UNL 1 7.709 6.508 -2.484 1.00 0.00 H HETATM 656 HS7 UNL 1 7.879 4.782 -2.960 1.00 0.00 H HETATM 657 HS8 UNL 1 6.611 5.838 -3.712 1.00 0.00 H HETATM 658 HS9 UNL 1 -2.159 2.760 0.804 1.00 0.00 H HETATM 659 HT0 UNL 1 -0.588 3.786 -1.056 1.00 0.00 H HETATM 660 HT1 UNL 1 0.271 4.480 0.304 1.00 0.00 H HETATM 661 HT2 UNL 1 -1.541 4.821 0.029 1.00 0.00 H HETATM 662 HT3 UNL 1 -0.698 1.857 -0.725 1.00 0.00 H HETATM 663 HT4 UNL 1 7.565 0.531 -4.867 1.00 0.00 H HETATM 664 HT5 UNL 1 9.229 0.663 -4.437 1.00 0.00 H HETATM 665 HT6 UNL 1 8.670 0.613 -7.184 1.00 0.00 H HETATM 666 HT7 UNL 1 10.165 0.085 -6.364 1.00 0.00 H HETATM 667 HT8 UNL 1 9.772 -2.133 -6.583 1.00 0.00 H HETATM 668 HT9 UNL 1 8.450 -1.656 -7.801 1.00 0.00 H HETATM 669 HU0 UNL 1 7.772 -3.073 -5.631 1.00 0.00 H HETATM 670 HU1 UNL 1 5.724 -3.321 -6.244 1.00 0.00 H HETATM 671 HU2 UNL 1 3.588 -1.943 -5.282 1.00 0.00 H HETATM 672 HU3 UNL 1 3.314 -2.787 -8.167 1.00 0.00 H HETATM 673 HU4 UNL 1 4.121 -4.045 -7.358 1.00 0.00 H HETATM 674 HU5 UNL 1 1.841 -4.800 -6.645 1.00 0.00 H HETATM 675 HU6 UNL 1 1.815 -3.387 -5.673 1.00 0.00 H HETATM 676 HU7 UNL 1 0.843 -2.961 -8.510 1.00 0.00 H HETATM 677 HU8 UNL 1 0.442 -2.289 -6.865 1.00 0.00 H HETATM 678 HU9 UNL 1 0.004 -5.033 -7.959 1.00 0.00 H HETATM 679 HV0 UNL 1 -0.448 -4.527 -6.271 1.00 0.00 H HETATM 680 HV1 UNL 1 -1.887 -4.293 -8.623 1.00 0.00 H HETATM 681 HV2 UNL 1 -2.312 -3.532 -7.132 1.00 0.00 H HETATM 682 HV3 UNL 1 2.128 -0.678 -5.580 1.00 0.00 H HETATM 683 HV4 UNL 1 1.559 0.648 -8.113 1.00 0.00 H HETATM 684 HV5 UNL 1 -0.343 1.699 -6.912 1.00 0.00 H HETATM 685 HV6 UNL 1 -0.221 -0.050 -7.181 1.00 0.00 H HETATM 686 HV7 UNL 1 0.531 0.946 -4.375 1.00 0.00 H HETATM 687 HV8 UNL 1 0.065 -0.649 -5.055 1.00 0.00 H HETATM 688 HV9 UNL 1 -3.100 1.832 -5.309 1.00 0.00 H HETATM 689 HW0 UNL 1 0.450 2.770 -5.560 1.00 0.00 H HETATM 690 HW1 UNL 1 0.890 4.745 -7.709 1.00 0.00 H HETATM 691 HW2 UNL 1 2.891 5.475 -6.479 1.00 0.00 H HETATM 692 HW3 UNL 1 1.870 5.657 -4.985 1.00 0.00 H HETATM 693 HW4 UNL 1 0.591 7.030 -7.234 1.00 0.00 H HETATM 694 HW5 UNL 1 1.074 7.609 -5.608 1.00 0.00 H HETATM 695 HW6 UNL 1 4.465 6.852 -6.917 1.00 0.00 H HETATM 696 HW7 UNL 1 4.071 7.619 -5.355 1.00 0.00 H HETATM 697 HW8 UNL 1 -0.330 6.788 -4.941 1.00 0.00 H HETATM 698 HW9 UNL 1 -2.981 6.045 -4.846 1.00 0.00 H HETATM 699 HX0 UNL 1 -2.255 7.380 -7.359 1.00 0.00 H HETATM 700 HX1 UNL 1 -2.218 5.667 -7.462 1.00 0.00 H HETATM 701 HX2 UNL 1 -4.785 5.854 -6.431 1.00 0.00 H HETATM 702 HX3 UNL 1 -4.534 5.960 -8.145 1.00 0.00 H HETATM 703 HX4 UNL 1 -5.452 7.866 -6.166 1.00 0.00 H HETATM 704 HX5 UNL 1 -4.391 8.698 -7.461 1.00 0.00 H HETATM 705 HX6 UNL 1 -6.732 8.636 -7.898 1.00 0.00 H HETATM 706 HX7 UNL 1 -6.744 6.833 -7.776 1.00 0.00 H HETATM 707 HX8 UNL 1 -5.956 6.767 -9.861 1.00 0.00 H HETATM 708 HX9 UNL 1 -6.136 8.446 -10.005 1.00 0.00 H HETATM 709 HY0 UNL 1 -4.298 8.136 -4.470 1.00 0.00 H HETATM 710 HY1 UNL 1 -3.559 10.691 -5.661 1.00 0.00 H HETATM 711 HY2 UNL 1 -5.895 10.088 -5.387 1.00 0.00 H HETATM 712 HY3 UNL 1 -5.516 9.346 -3.874 1.00 0.00 H HETATM 713 HY4 UNL 1 -5.352 12.935 -5.417 1.00 0.00 H HETATM 714 HY5 UNL 1 -5.842 14.855 -3.961 1.00 0.00 H HETATM 715 HY6 UNL 1 -5.822 15.189 -0.917 1.00 0.00 H HETATM 716 HY7 UNL 1 -6.808 12.394 -0.711 1.00 0.00 H HETATM 717 HY8 UNL 1 -6.268 10.422 -2.093 1.00 0.00 H HETATM 718 HY9 UNL 1 -4.028 12.104 -2.912 1.00 0.00 H HETATM 719 HZ0 UNL 1 -2.647 10.656 -1.018 1.00 0.00 H HETATM 720 HZ1 UNL 1 -0.705 10.924 -1.933 1.00 0.00 H HETATM 721 HZ2 UNL 1 -0.712 12.093 -0.529 1.00 0.00 H HETATM 722 HZ3 UNL 1 0.378 12.939 -2.448 1.00 0.00 H HETATM 723 HZ4 UNL 1 -2.366 13.836 1.026 1.00 0.00 H CONECT 1 2 370 371 372 CONECT 2 3 373 374 CONECT 3 4 5 375 CONECT 4 376 377 378 CONECT 5 6 306 379 CONECT 6 7 380 CONECT 7 8 8 9 CONECT 9 10 18 381 CONECT 10 11 382 383 CONECT 11 12 12 17 CONECT 12 13 384 CONECT 13 14 14 385 CONECT 14 15 16 CONECT 15 386 CONECT 16 17 17 387 CONECT 17 388 CONECT 18 19 389 CONECT 19 20 20 21 CONECT 21 22 23 390 CONECT 22 391 392 393 CONECT 23 24 394 CONECT 24 25 25 26 CONECT 26 27 32 395 CONECT 27 28 396 397 CONECT 28 29 398 399 CONECT 29 30 30 31 CONECT 31 400 CONECT 32 33 401 CONECT 33 34 34 35 CONECT 35 36 41 402 CONECT 36 37 403 404 CONECT 37 38 405 406 CONECT 38 39 39 40 CONECT 40 407 CONECT 41 42 408 CONECT 42 43 43 44 CONECT 44 45 52 409 CONECT 45 46 410 411 CONECT 46 47 47 51 CONECT 47 48 412 CONECT 48 49 49 413 CONECT 49 50 414 CONECT 50 51 51 415 CONECT 51 416 CONECT 52 53 417 CONECT 53 54 54 55 CONECT 55 56 61 418 CONECT 56 57 419 420 CONECT 57 58 421 422 CONECT 58 59 59 60 CONECT 60 423 CONECT 61 62 424 CONECT 62 63 63 64 CONECT 64 65 70 425 CONECT 65 66 426 427 CONECT 66 67 428 429 CONECT 67 68 69 69 CONECT 68 430 431 CONECT 70 71 432 CONECT 71 72 72 73 CONECT 73 74 82 433 CONECT 74 75 434 435 CONECT 75 76 76 81 CONECT 76 77 436 CONECT 77 78 78 437 CONECT 78 79 80 CONECT 79 438 CONECT 80 81 81 439 CONECT 81 440 CONECT 82 83 441 CONECT 83 84 84 85 CONECT 85 86 303 442 CONECT 86 87 443 CONECT 87 88 88 89 CONECT 89 90 94 444 CONECT 90 91 445 446 CONECT 91 92 92 93 CONECT 93 447 CONECT 94 95 448 CONECT 95 96 96 97 CONECT 97 98 105 449 CONECT 98 99 450 451 CONECT 99 100 100 104 CONECT 100 101 452 CONECT 101 102 102 453 CONECT 102 103 454 CONECT 103 104 104 455 CONECT 104 456 CONECT 105 106 457 CONECT 106 107 107 108 CONECT 108 109 110 458 CONECT 109 459 460 461 CONECT 110 111 462 CONECT 111 112 112 113 CONECT 113 114 118 463 CONECT 114 115 464 465 CONECT 115 116 117 466 CONECT 116 467 468 469 CONECT 117 470 471 472 CONECT 118 119 473 CONECT 119 120 120 121 CONECT 121 122 127 474 CONECT 122 123 475 476 CONECT 123 124 477 478 CONECT 124 125 126 126 CONECT 125 479 480 CONECT 127 128 481 CONECT 128 129 129 130 CONECT 130 131 137 482 CONECT 131 132 483 484 CONECT 132 133 133 136 CONECT 133 134 485 CONECT 134 135 135 CONECT 135 136 486 CONECT 136 487 CONECT 137 138 488 CONECT 138 139 139 140 CONECT 140 141 145 489 CONECT 141 142 490 491 CONECT 142 143 144 492 CONECT 143 493 494 495 CONECT 144 496 497 498 CONECT 145 146 499 CONECT 146 147 147 148 CONECT 148 149 156 500 CONECT 149 150 501 502 CONECT 150 151 503 504 CONECT 151 152 505 506 CONECT 152 153 507 CONECT 153 154 154 155 CONECT 154 508 CONECT 155 509 510 CONECT 156 157 511 CONECT 157 158 158 159 CONECT 159 160 166 512 CONECT 160 161 513 514 CONECT 161 162 162 165 CONECT 162 163 515 CONECT 163 164 164 CONECT 164 165 516 CONECT 165 517 CONECT 166 167 518 CONECT 167 168 168 169 CONECT 169 170 171 519 CONECT 170 520 521 522 CONECT 171 172 523 CONECT 172 173 173 174 CONECT 174 175 182 524 CONECT 175 176 525 526 CONECT 176 177 527 528 CONECT 177 178 529 530 CONECT 178 179 531 CONECT 179 180 180 181 CONECT 180 532 CONECT 181 533 534 CONECT 182 183 535 CONECT 183 184 184 185 CONECT 185 186 190 536 CONECT 186 187 537 538 CONECT 187 188 189 539 CONECT 188 540 541 542 CONECT 189 543 544 545 CONECT 190 191 546 CONECT 191 192 192 193 CONECT 193 194 198 547 CONECT 194 195 548 549 CONECT 195 196 550 551 CONECT 196 197 CONECT 197 552 553 554 CONECT 198 199 555 CONECT 199 200 200 201 CONECT 201 202 203 556 CONECT 202 557 558 559 CONECT 203 204 560 CONECT 204 205 205 206 CONECT 206 207 211 561 CONECT 207 208 562 563 CONECT 208 209 210 210 CONECT 209 564 565 CONECT 211 212 566 CONECT 212 213 213 214 CONECT 214 215 219 567 CONECT 215 216 568 569 CONECT 216 217 217 218 CONECT 218 570 CONECT 219 220 571 CONECT 220 221 221 222 CONECT 222 223 230 572 CONECT 223 224 573 574 CONECT 224 225 225 229 CONECT 225 226 575 CONECT 226 227 227 576 CONECT 227 228 577 CONECT 228 229 229 578 CONECT 229 579 CONECT 230 231 580 CONECT 231 232 232 233 CONECT 233 234 237 581 CONECT 234 235 582 583 CONECT 235 236 584 585 CONECT 236 237 586 587 CONECT 237 238 CONECT 238 239 239 240 CONECT 240 241 248 588 CONECT 241 242 589 590 CONECT 242 243 591 592 CONECT 243 244 593 594 CONECT 244 245 595 CONECT 245 246 246 247 CONECT 246 596 CONECT 247 597 598 CONECT 248 249 599 CONECT 249 250 250 251 CONECT 251 252 254 600 CONECT 252 253 601 602 CONECT 253 603 CONECT 254 255 604 CONECT 255 256 256 257 CONECT 257 258 262 605 CONECT 258 259 606 607 CONECT 259 260 261 608 CONECT 260 609 610 611 CONECT 261 612 613 614 CONECT 262 263 615 CONECT 263 264 264 265 CONECT 265 266 269 616 CONECT 266 267 617 618 CONECT 267 268 619 620 CONECT 268 269 621 622 CONECT 269 270 CONECT 270 271 271 272 CONECT 272 273 299 623 CONECT 273 274 624 CONECT 274 275 275 276 CONECT 276 277 296 625 CONECT 277 278 626 CONECT 278 279 279 280 CONECT 280 281 284 627 CONECT 281 282 628 629 CONECT 282 283 630 631 CONECT 283 284 632 633 CONECT 284 285 CONECT 285 286 286 287 CONECT 287 288 289 634 CONECT 288 635 636 CONECT 289 290 637 638 CONECT 290 291 291 295 CONECT 291 292 639 CONECT 292 293 293 640 CONECT 293 294 641 CONECT 294 295 295 642 CONECT 295 643 CONECT 296 297 298 644 CONECT 297 645 646 647 CONECT 298 648 CONECT 299 300 301 649 CONECT 300 650 651 652 CONECT 301 302 653 654 CONECT 302 655 656 657 CONECT 303 304 305 658 CONECT 304 659 660 661 CONECT 305 662 CONECT 306 307 307 308 CONECT 308 309 312 CONECT 309 310 663 664 CONECT 310 311 665 666 CONECT 311 312 667 668 CONECT 312 313 669 CONECT 313 314 314 315 CONECT 315 316 670 CONECT 316 317 322 671 CONECT 317 318 672 673 CONECT 318 319 674 675 CONECT 319 320 676 677 CONECT 320 321 678 679 CONECT 321 680 681 CONECT 322 323 323 324 CONECT 324 325 682 CONECT 325 326 331 683 CONECT 326 327 684 685 CONECT 327 328 686 687 CONECT 328 329 329 330 CONECT 330 688 CONECT 331 332 332 333 CONECT 333 334 689 CONECT 334 335 340 690 CONECT 335 336 691 692 CONECT 336 337 693 694 CONECT 337 338 339 339 CONECT 338 695 696 CONECT 340 341 341 342 CONECT 342 343 697 CONECT 343 344 349 698 CONECT 344 345 699 700 CONECT 345 346 701 702 CONECT 346 347 703 704 CONECT 347 348 705 706 CONECT 348 707 708 CONECT 349 350 350 351 CONECT 351 352 709 CONECT 352 353 361 710 CONECT 353 354 711 712 CONECT 354 355 355 360 CONECT 355 356 713 CONECT 356 357 357 714 CONECT 357 358 359 CONECT 358 715 CONECT 359 360 360 716 CONECT 360 717 CONECT 361 362 362 363 CONECT 363 364 718 CONECT 364 365 367 719 CONECT 365 366 720 721 CONECT 366 722 CONECT 367 368 368 369 CONECT 369 723 END SMILES for HMDB0258376 (Somatotropin (1-43))CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(C)O)C(C)CC)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O INCHI for HMDB0258376 (Somatotropin (1-43))InChI=1S/C239H354N62O67S/c1-20-125(11)190(234(365)300-96-43-59-177(300)226(357)275-147(54-35-37-90-241)200(331)270-154(78-85-185(315)316)205(336)268-150(74-81-180(243)309)203(334)265-146(53-34-36-89-240)201(332)283-165(107-137-62-68-142(306)69-63-137)219(350)293-175(118-303)236(367)368)294-223(354)168(109-139-66-72-144(308)73-67-139)278-195(326)128(14)261-199(330)153(77-84-184(313)314)269-206(337)155(79-86-186(317)318)274-215(346)164(105-135-49-30-24-31-50-135)284-208(339)156(80-87-187(319)320)271-204(335)151(75-82-181(244)310)272-216(347)167(108-138-64-70-143(307)71-65-138)291-230(361)192(131(17)304)296-224(355)173(114-189(323)324)288-217(348)163(104-134-47-28-23-29-48-134)277-196(327)130(16)262-210(341)159(99-121(3)4)280-207(338)152(76-83-182(245)311)273-221(352)170(111-141-116-254-120-259-141)285-213(344)161(101-123(7)8)281-202(333)149(56-39-92-256-238(249)250)267-220(351)169(110-140-115-253-119-258-140)279-197(328)129(15)260-198(329)148(55-38-91-255-237(247)248)266-212(343)160(100-122(5)6)282-209(340)157(88-98-369-19)264-194(325)127(13)263-211(342)171(112-183(246)312)286-222(353)172(113-188(321)322)287-218(349)166(106-136-51-32-25-33-52-136)290-227(358)176-58-42-95-299(176)233(364)158(57-40-93-257-239(251)252)276-225(356)174(117-302)292-214(345)162(102-124(9)10)289-228(359)178-60-44-97-301(178)235(366)191(126(12)21-2)295-231(362)193(132(18)305)297-229(360)179-61-41-94-298(179)232(363)145(242)103-133-45-26-22-27-46-133/h22-33,45-52,62-73,115-116,119-132,145-179,190-193,302-308H,20-21,34-44,53-61,74-114,117-118,240-242H2,1-19H3,(H2,243,309)(H2,244,310)(H2,245,311)(H2,246,312)(H,253,258)(H,254,259)(H,260,329)(H,261,330)(H,262,341)(H,263,342)(H,264,325)(H,265,334)(H,266,343)(H,267,351)(H,268,336)(H,269,337)(H,270,331)(H,271,335)(H,272,347)(H,273,352)(H,274,346)(H,275,357)(H,276,356)(H,277,327)(H,278,326)(H,279,328)(H,280,338)(H,281,333)(H,282,340)(H,283,332)(H,284,339)(H,285,344)(H,286,353)(H,287,349)(H,288,348)(H,289,359)(H,290,358)(H,291,361)(H,292,345)(H,293,350)(H,294,354)(H,295,362)(H,296,355)(H,297,360)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,367,368)(H4,247,248,255)(H4,249,250,256)(H4,251,252,257) 3D Structure for HMDB0258376 (Somatotropin (1-43)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C239H354N62O67S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 5199.89 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 5196.592000361 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(1-{[5-amino-1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-4-{6-amino-2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-({1-[2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}propanamido)-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)propanamido]-3-(1H-imidazol-5-yl)propanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)-4-methylpentanamido]propanamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-hydroxybutanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-4-carboxybutanamido}-3-phenylpropanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]hexanamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(1-{[5-amino-1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-4-{6-amino-2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-({1-[2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}propanamido)-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)propanamido]-3-(3H-imidazol-4-yl)propanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-3-(3H-imidazol-4-yl)propanamido}-4-carbamoylbutanamido)-4-methylpentanamido]propanamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-hydroxybutanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-4-carboxybutanamido}-3-phenylpropanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]hexanamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(C)O)C(C)CC)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C239H354N62O67S/c1-20-125(11)190(234(365)300-96-43-59-177(300)226(357)275-147(54-35-37-90-241)200(331)270-154(78-85-185(315)316)205(336)268-150(74-81-180(243)309)203(334)265-146(53-34-36-89-240)201(332)283-165(107-137-62-68-142(306)69-63-137)219(350)293-175(118-303)236(367)368)294-223(354)168(109-139-66-72-144(308)73-67-139)278-195(326)128(14)261-199(330)153(77-84-184(313)314)269-206(337)155(79-86-186(317)318)274-215(346)164(105-135-49-30-24-31-50-135)284-208(339)156(80-87-187(319)320)271-204(335)151(75-82-181(244)310)272-216(347)167(108-138-64-70-143(307)71-65-138)291-230(361)192(131(17)304)296-224(355)173(114-189(323)324)288-217(348)163(104-134-47-28-23-29-48-134)277-196(327)130(16)262-210(341)159(99-121(3)4)280-207(338)152(76-83-182(245)311)273-221(352)170(111-141-116-254-120-259-141)285-213(344)161(101-123(7)8)281-202(333)149(56-39-92-256-238(249)250)267-220(351)169(110-140-115-253-119-258-140)279-197(328)129(15)260-198(329)148(55-38-91-255-237(247)248)266-212(343)160(100-122(5)6)282-209(340)157(88-98-369-19)264-194(325)127(13)263-211(342)171(112-183(246)312)286-222(353)172(113-188(321)322)287-218(349)166(106-136-51-32-25-33-52-136)290-227(358)176-58-42-95-299(176)233(364)158(57-40-93-257-239(251)252)276-225(356)174(117-302)292-214(345)162(102-124(9)10)289-228(359)178-60-44-97-301(178)235(366)191(126(12)21-2)295-231(362)193(132(18)305)297-229(360)179-61-41-94-298(179)232(363)145(242)103-133-45-26-22-27-46-133/h22-33,45-52,62-73,115-116,119-132,145-179,190-193,302-308H,20-21,34-44,53-61,74-114,117-118,240-242H2,1-19H3,(H2,243,309)(H2,244,310)(H2,245,311)(H2,246,312)(H,253,258)(H,254,259)(H,260,329)(H,261,330)(H,262,341)(H,263,342)(H,264,325)(H,265,334)(H,266,343)(H,267,351)(H,268,336)(H,269,337)(H,270,331)(H,271,335)(H,272,347)(H,273,352)(H,274,346)(H,275,357)(H,276,356)(H,277,327)(H,278,326)(H,279,328)(H,280,338)(H,281,333)(H,282,340)(H,283,332)(H,284,339)(H,285,344)(H,286,353)(H,287,349)(H,288,348)(H,289,359)(H,290,358)(H,291,361)(H,292,345)(H,293,350)(H,294,354)(H,295,362)(H,296,355)(H,297,360)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,367,368)(H4,247,248,255)(H4,249,250,256)(H4,251,252,257) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQMNLZJEWOQFCK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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