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Showing metabocard for Subtilin (HMDB0030515)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:37:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0030515 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Subtilin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Subtilin, also known as mycosubtilin, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Subtilin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0030515 (Subtilin)
Mrv0541 05061305172D
230238 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0030515 (Subtilin)HMDB0030515
RDKit 3D
Subtilin
457465 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0030515 (Subtilin)
Mrv0541 05061305172D
230238 0 0 0 0 999 V2000
19.4346 5.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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135136 1 0 0 0 0
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144148 1 0 0 0 0
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151152 1 0 0 0 0
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153154 2 0 0 0 0
153155 1 0 0 0 0
79155 1 0 0 0 0
75156 1 0 0 0 0
156157 1 0 0 0 0
156158 1 0 0 0 0
71159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
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165166 1 0 0 0 0
166167 1 0 0 0 0
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168169 2 0 0 0 0
168170 1 0 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
173175 1 0 0 0 0
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176178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
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185186 2 0 0 0 0
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187188 1 0 0 0 0
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188191 1 0 0 0 0
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215216 1 0 0 0 0
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216218 1 0 0 0 0
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220221 1 0 0 0 0
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222223 1 0 0 0 0
223224 1 0 0 0 0
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225226 1 0 0 0 0
221227 1 0 0 0 0
227228 1 0 0 0 0
227229 2 0 0 0 0
20230 1 0 0 0 0
230 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030515
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CSC(C)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CSC(C)C(NC(=O)C(NC(=O)C4CSC(C)C(NC(=O)C5CSCC(NC(=O)C(CCCCN)NC(=O)C(N)CC6=CNC7=C6C=CC=C7)C(=O)NC(CCC(O)=O)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)N5)C(=O)N5CCCC5C(=O)NCC(=O)N4)C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(=CC)C(=O)N3)C(C)SCC(NC2=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C148H227N39O38S5/c1-21-74(13)114(144(220)161-77(16)120(196)169-93(148(224)225)41-30-33-51-151)182-127(203)89(40-29-32-50-150)165-136(212)103-66-228-80(19)117-146(222)180-105(138(214)174-99(59-109(155)190)133(209)179-103)68-229-79(18)116(145(221)175-97(56-72(9)10)134(210)184-117)183-128(204)91(44-47-108(154)189)167-130(206)96(55-71(7)8)172-132(208)98(57-82-35-24-23-25-36-82)173-137(213)104-67-227-78(17)115(142(218)158-61-110(191)159-75(14)119(195)170-94(53-69(3)4)129(205)166-90(43-46-107(153)188)126(202)163-86(22-2)123(199)178-104)185-143(219)113(73(11)12)181-140(216)102-65-230-81(20)118(147(223)187-52-34-42-106(187)141(217)157-62-111(192)162-102)186-139(215)101-64-226-63-100(135(211)168-92(45-48-112(193)194)124(200)160-76(15)121(197)171-95(54-70(5)6)131(207)177-101)176-125(201)88(39-28-31-49-149)164-122(198)85(152)58-83-60-156-87-38-27-26-37-84(83)87/h22-27,35-38,60,69-75,78-81,85,88-106,113-118,156H,15-16,21,28-34,39-59,61-68,149-152H2,1-14,17-20H3,(H2,153,188)(H2,154,189)(H2,155,190)(H,157,217)(H,158,218)(H,159,191)(H,160,200)(H,161,220)(H,162,192)(H,163,202)(H,164,198)(H,165,212)(H,166,205)(H,167,206)(H,168,211)(H,169,196)(H,170,195)(H,171,197)(H,172,208)(H,173,213)(H,174,214)(H,175,221)(H,176,201)(H,177,207)(H,178,199)(H,179,209)(H,180,222)(H,181,216)(H,182,203)(H,183,204)(H,184,210)(H,185,219)(H,186,215)(H,193,194)(H,224,225)
> <INCHI_KEY>
WPLOVIFNBMNBPD-UHFFFAOYSA-N
> <FORMULA>
C148H227N39O38S5
> <MOLECULAR_WEIGHT>
3320.949
> <EXACT_MASS>
3318.563277545
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
343.02818437303574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
40
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[2-(2-{6-amino-2-[(7-{2-[2-(2-{[21-(2-{[10-(15-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido)-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl]formamido}-3-methylbutanamido)-9-(2-carbamoylethyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-14-(carbamoylmethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl)formamido]hexanamido}-3-methylpentanamido)prop-2-enamido]hexanoic acid
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-16.88028156163319
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.758256128832009
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1506463069759127
> <JCHEM_PKA_STRONGEST_BASIC>
10.422994386987776
> <JCHEM_POLAR_SURFACE_AREA>
1217.05
> <JCHEM_REFRACTIVITY>
842.6479000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-{6-amino-2-[(7-{2-[2-(2-{[21-(2-{[10-(15-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido)-9-methyl-1,4,11-trioxo-decahydro-2H-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl]formamido}-3-methylbutanamido)-9-(2-carbamoylethyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-14-(carbamoylmethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl)formamido]hexanamido}-3-methylpentanamido)prop-2-enamido]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0030515 (Subtilin)HMDB0030515
RDKit 3D
Subtilin
457465 0 0 0 0 0 0 0 0999 V2000
3.8056 1.1582 6.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 2.2127 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 2.7897 5.5045 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 2.3684 4.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 1.3200 4.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 2.9728 2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 1.9533 2.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 1.9249 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 2.9674 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 0.6460 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -0.4937 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 -0.1643 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 -1.1573 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 -0.7336 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 -1.6726 1.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 0.2230 -0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -0.3601 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7277 -7.3122 -3.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -8.1921 -4.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -6.2996 -3.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -4.9825 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 -4.0317 -2.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -4.3286 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 -3.5053 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -2.3405 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 -2.0345 -3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 -2.8831 -3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 -6.2542 -4.5452 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9537 -5.3887 -5.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 -4.5891 -5.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 -5.3821 -6.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 -6.1655 -5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 -5.5544 -4.0681 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 -6.9339 -3.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6166 -8.0851 -4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1206 -6.6839 -2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6746 -6.1947 -0.7787 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 -6.5454 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 -7.3517 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 -6.0143 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -5.4592 1.5388 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -5.8563 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -6.8665 3.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 -5.1807 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 -3.7034 3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.8152 3.0477 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 -1.3944 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -1.8786 5.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -0.9053 4.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 0.4951 3.8300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 0.8850 2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -0.0838 2.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 2.2308 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 3.2864 3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 4.8719 2.8321 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 6.3192 3.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 7.3995 2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 8.3698 2.6079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 8.9107 3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 8.5690 4.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 9.9004 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5987 11.3171 3.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 12.0212 2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 12.1121 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 12.9716 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 12.5313 0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 9.5536 4.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 9.3630 4.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 9.4650 2.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 9.0358 5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 9.0875 6.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 9.9254 4.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3872 9.5775 5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4729 8.7438 5.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1633 8.6257 6.8636 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5330 9.3752 7.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 9.6169 9.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 10.4552 9.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 11.0486 9.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 10.8033 7.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 9.9776 7.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8930 8.7341 -1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9945 5.4560 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4358 3.9288 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1362 3.9751 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8132 1.8598 1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0030515 (Subtilin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 36.278 10.212 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 35.531 8.865 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 33.991 8.839 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 33.198 10.159 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 33.244 7.492 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 34.036 6.172 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 33.289 4.825 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 31.749 4.799 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 34.082 3.505 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 35.622 3.531 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 36.414 2.211 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 35.667 0.864 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 36.460 -0.456 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 35.713 -1.803 0.000 0.00 0.00 N+0 HETATM 15 N UNK 0 33.335 2.158 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 31.795 2.132 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 31.002 3.453 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 31.048 0.785 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 31.840 -0.535 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.318 -1.995 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.332 -3.577 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 27.903 -3.262 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 28.953 -4.389 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 28.206 -5.736 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 28.856 -7.132 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 26.694 -5.441 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.928 -6.963 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.727 -7.927 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.960 -9.449 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.291 -7.368 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 25.213 -6.245 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 23.866 -5.498 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 22.546 -6.290 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 23.840 -3.958 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 22.520 -4.750 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 21.173 -4.003 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 21.147 -2.464 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 19.853 -4.796 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.879 -6.336 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 18.559 -7.128 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.585 -8.668 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 17.265 -9.461 0.000 0.00 0.00 N+0 HETATM 43 O UNK 0 19.932 -9.415 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 18.506 -4.049 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 17.186 -4.841 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 17.212 -6.381 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.839 -4.094 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.813 -2.555 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.133 -1.762 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 17.107 -0.222 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.480 -2.509 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 14.519 -4.887 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 13.172 -4.140 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 13.146 -2.600 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 11.852 -4.932 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.878 -6.472 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.225 -7.219 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.545 -6.427 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.892 -7.174 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 15.918 -8.714 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.598 -9.506 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.251 -8.759 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 10.505 -4.185 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 9.185 -4.978 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 9.211 -6.518 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 7.838 -4.231 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 7.865 -5.770 0.000 0.00 0.00 C+0 HETATM 68 S UNK 0 6.544 -6.563 0.000 0.00 0.00 S+0 HETATM 69 C UNK 0 5.198 -5.816 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 3.877 -6.609 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.171 -4.276 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 3.851 -5.069 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 2.504 -4.322 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 1.708 -3.057 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 1.184 -5.114 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 -0.163 -4.367 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.483 -5.160 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.457 -6.699 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.829 -4.412 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.856 -2.873 0.000 0.00 0.00 C+0 HETATM 81 S UNK 0 -4.293 -1.992 0.000 0.00 0.00 S+0 HETATM 82 C UNK 0 -4.793 -0.536 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.909 0.726 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.333 -0.562 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 -7.259 0.668 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 -6.657 2.086 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.128 2.273 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -7.583 3.316 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.055 3.503 0.000 0.00 0.00 C+0 HETATM 90 S UNK 0 -5.453 4.921 0.000 0.00 0.00 S+0 HETATM 91 C UNK 0 -6.379 6.151 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.907 5.964 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 -7.305 7.381 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 -5.776 7.568 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -4.850 6.338 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -5.174 8.985 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.100 10.216 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.498 11.633 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.425 12.863 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -5.822 14.281 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 -6.749 15.511 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 -3.646 9.172 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 -2.719 7.942 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.322 6.525 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.191 8.129 0.000 0.00 0.00 C+0 HETATM 106 N UNK 0 -0.264 6.899 0.000 0.00 0.00 N+0 HETATM 107 C UNK 0 -0.588 9.547 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.515 10.777 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.054 10.751 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 -3.555 12.207 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 -2.325 13.133 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.064 12.249 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.332 12.900 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.467 14.434 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.794 15.317 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -2.190 14.667 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -8.834 7.194 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -8.231 8.611 0.000 0.00 0.00 O+0 HETATM 119 N UNK 0 -10.362 7.007 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 -11.288 8.237 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -10.686 9.654 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -11.613 10.885 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -11.010 12.302 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 -9.482 12.489 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 -11.937 13.532 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -12.817 8.050 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -13.744 9.280 0.000 0.00 0.00 O+0 HETATM 128 N UNK 0 -13.419 6.633 0.000 0.00 0.00 N+0 HETATM 129 C UNK 0 -12.493 5.403 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -10.965 5.590 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -13.095 3.985 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -14.624 3.798 0.000 0.00 0.00 O+0 HETATM 133 N UNK 0 -12.169 2.755 0.000 0.00 0.00 N+0 HETATM 134 C UNK 0 -10.641 2.942 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -11.243 1.525 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -12.771 1.337 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -13.698 2.568 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -13.374 -0.080 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -9.714 1.712 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -10.317 0.294 0.000 0.00 0.00 O+0 HETATM 141 N UNK 0 -8.186 1.899 0.000 0.00 0.00 N+0 HETATM 142 C UNK 0 -6.784 -2.034 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 -5.550 -2.956 0.000 0.00 0.00 O+0 HETATM 144 N UNK 0 -8.190 -2.964 0.000 0.00 0.00 N+0 HETATM 145 C UNK 0 -9.662 -2.513 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -10.546 -3.774 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -9.620 -5.004 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -8.163 -4.503 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -6.817 -5.251 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 -5.497 -4.458 0.000 0.00 0.00 O+0 HETATM 151 N UNK 0 -6.791 -6.790 0.000 0.00 0.00 N+0 HETATM 152 C UNK 0 -5.444 -7.537 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -4.124 -6.745 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 -2.777 -7.492 0.000 0.00 0.00 O+0 HETATM 155 N UNK 0 -4.150 -5.205 0.000 0.00 0.00 N+0 HETATM 156 C UNK 0 1.210 -6.654 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 -0.110 -7.447 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 2.557 -7.401 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 3.825 -3.529 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 2.401 -2.844 0.000 0.00 0.00 O+0 HETATM 161 N UNK 0 3.798 -1.989 0.000 0.00 0.00 N+0 HETATM 162 C UNK 0 2.452 -1.242 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 2.426 0.298 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 3.746 1.090 0.000 0.00 0.00 O+0 HETATM 165 N UNK 0 1.079 1.045 0.000 0.00 0.00 N+0 HETATM 166 C UNK 0 1.053 2.585 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 -0.294 3.332 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 2.373 3.377 0.000 0.00 0.00 C+0 HETATM 169 O UNK 0 3.720 2.630 0.000 0.00 0.00 O+0 HETATM 170 N UNK 0 2.347 4.917 0.000 0.00 0.00 N+0 HETATM 171 C UNK 0 3.667 5.710 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 3.641 7.249 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 4.961 8.042 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 6.308 7.295 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 4.935 9.582 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 5.014 4.963 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 6.334 5.755 0.000 0.00 0.00 O+0 HETATM 178 N UNK 0 5.040 3.423 0.000 0.00 0.00 N+0 HETATM 179 C UNK 0 6.387 2.676 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 7.707 3.468 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 7.681 5.008 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 9.001 5.801 0.000 0.00 0.00 C+0 HETATM 183 N UNK 0 10.348 5.053 0.000 0.00 0.00 N+0 HETATM 184 O UNK 0 8.975 7.340 0.000 0.00 0.00 O+0 HETATM 185 C UNK 0 6.413 1.136 0.000 0.00 0.00 C+0 HETATM 186 O UNK 0 5.093 0.343 0.000 0.00 0.00 O+0 HETATM 187 N UNK 0 7.760 0.389 0.000 0.00 0.00 N+0 HETATM 188 C UNK 0 7.786 -1.151 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 9.106 -0.359 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 9.080 1.181 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 9.132 -1.898 0.000 0.00 0.00 C+0 HETATM 192 O UNK 0 10.453 -1.106 0.000 0.00 0.00 O+0 HETATM 193 N UNK 0 9.159 -3.438 0.000 0.00 0.00 N+0 HETATM 194 C UNK 0 22.494 -3.211 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 24.110 -2.331 0.000 0.00 0.00 C+0 HETATM 196 S UNK 0 22.467 -1.671 0.000 0.00 0.00 S+0 HETATM 197 C UNK 0 23.788 -0.878 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 25.134 -1.625 0.000 0.00 0.00 C+0 HETATM 199 N UNK 0 26.455 -0.833 0.000 0.00 0.00 N+0 HETATM 200 C UNK 0 27.801 -1.580 0.000 0.00 0.00 C+0 HETATM 201 O UNK 0 29.104 -0.759 0.000 0.00 0.00 O+0 HETATM 202 C UNK 0 25.108 -0.086 0.000 0.00 0.00 C+0 HETATM 203 O UNK 0 23.299 1.123 0.000 0.00 0.00 O+0 HETATM 204 N UNK 0 26.428 0.707 0.000 0.00 0.00 N+0 HETATM 205 C UNK 0 27.175 2.054 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 26.383 3.374 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 24.843 3.347 0.000 0.00 0.00 C+0 HETATM 208 N UNK 0 24.096 2.001 0.000 0.00 0.00 N+0 HETATM 209 O UNK 0 24.051 4.668 0.000 0.00 0.00 O+0 HETATM 210 C UNK 0 28.715 2.080 0.000 0.00 0.00 C+0 HETATM 211 O UNK 0 29.463 3.426 0.000 0.00 0.00 O+0 HETATM 212 N UNK 0 29.508 0.759 0.000 0.00 0.00 N+0 HETATM 213 C UNK 0 31.704 7.466 0.000 0.00 0.00 C+0 HETATM 214 O UNK 0 30.957 6.119 0.000 0.00 0.00 O+0 HETATM 215 N UNK 0 30.911 8.786 0.000 0.00 0.00 N+0 HETATM 216 C UNK 0 29.372 8.760 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 28.624 7.414 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 28.579 10.081 0.000 0.00 0.00 C+0 HETATM 219 O UNK 0 29.326 11.427 0.000 0.00 0.00 O+0 HETATM 220 N UNK 0 27.039 10.054 0.000 0.00 0.00 N+0 HETATM 221 C UNK 0 26.247 11.375 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 24.707 11.348 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 23.960 10.002 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 22.420 9.976 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 21.673 8.629 0.000 0.00 0.00 C+0 HETATM 226 N UNK 0 20.133 8.603 0.000 0.00 0.00 N+0 HETATM 227 C UNK 0 26.994 12.721 0.000 0.00 0.00 C+0 HETATM 228 O UNK 0 26.201 14.042 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 28.533 12.748 0.000 0.00 0.00 O+0 HETATM 230 S UNK 0 31.295 -1.980 0.000 0.00 0.00 S+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 213 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 9 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 212 CONECT 19 18 230 CONECT 20 21 22 230 CONECT 21 20 CONECT 22 20 23 200 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 26 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 194 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 44 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 38 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 47 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 63 CONECT 56 55 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 57 CONECT 63 55 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 193 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 159 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 156 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 155 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 142 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 141 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 117 CONECT 93 92 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 102 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 CONECT 102 96 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 107 CONECT 106 105 CONECT 107 105 108 CONECT 108 107 109 112 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 116 CONECT 112 111 108 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 111 CONECT 117 92 118 119 CONECT 118 117 CONECT 119 117 120 CONECT 120 119 121 126 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 133 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 135 139 CONECT 135 134 136 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 CONECT 139 134 140 141 CONECT 140 139 CONECT 141 139 88 CONECT 142 84 143 144 CONECT 143 142 CONECT 144 142 145 148 CONECT 145 144 146 CONECT 146 145 147 CONECT 147 146 148 CONECT 148 147 144 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 152 CONECT 152 151 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 79 CONECT 156 75 157 158 CONECT 157 156 CONECT 158 156 CONECT 159 71 160 161 CONECT 160 159 CONECT 161 159 162 CONECT 162 161 163 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 166 CONECT 166 165 167 168 CONECT 167 166 CONECT 168 166 169 170 CONECT 169 168 CONECT 170 168 171 CONECT 171 170 172 176 CONECT 172 171 173 CONECT 173 172 174 175 CONECT 174 173 CONECT 175 173 CONECT 176 171 177 178 CONECT 177 176 CONECT 178 176 179 CONECT 179 178 180 185 CONECT 180 179 181 CONECT 181 180 182 CONECT 182 181 183 184 CONECT 183 182 CONECT 184 182 CONECT 185 179 186 187 CONECT 186 185 CONECT 187 185 188 CONECT 188 187 189 191 CONECT 189 188 190 CONECT 190 189 CONECT 191 188 192 193 CONECT 192 191 CONECT 193 191 66 CONECT 194 34 195 196 CONECT 195 194 CONECT 196 194 197 CONECT 197 196 198 CONECT 198 197 199 202 CONECT 199 198 200 CONECT 200 199 22 201 CONECT 201 200 CONECT 202 198 203 204 CONECT 203 202 CONECT 204 202 205 CONECT 205 204 206 210 CONECT 206 205 207 CONECT 207 206 208 209 CONECT 208 207 CONECT 209 207 CONECT 210 205 211 212 CONECT 211 210 CONECT 212 210 18 CONECT 213 5 214 215 CONECT 214 213 CONECT 215 213 216 CONECT 216 215 217 218 CONECT 217 216 CONECT 218 216 219 220 CONECT 219 218 CONECT 220 218 221 CONECT 221 220 222 227 CONECT 222 221 223 CONECT 223 222 224 CONECT 224 223 225 CONECT 225 224 226 CONECT 226 225 CONECT 227 221 228 229 CONECT 228 227 CONECT 229 227 CONECT 230 20 19 MASTER 0 0 0 0 0 0 0 0 230 0 476 0 END 3D PDB for HMDB0030515 (Subtilin)COMPND HMDB0030515 HETATM 1 C1 UNL 1 3.806 1.158 6.906 1.00 0.00 C HETATM 2 C2 UNL 1 3.043 2.213 6.757 1.00 0.00 C HETATM 3 N1 UNL 1 2.729 2.790 5.505 1.00 0.00 N HETATM 4 C3 UNL 1 3.147 2.368 4.231 1.00 0.00 C HETATM 5 O1 UNL 1 3.919 1.320 4.203 1.00 0.00 O HETATM 6 C4 UNL 1 2.792 2.973 2.941 1.00 0.00 C HETATM 7 N2 UNL 1 2.340 1.953 2.049 1.00 0.00 N HETATM 8 C5 UNL 1 1.678 1.925 0.810 1.00 0.00 C HETATM 9 O2 UNL 1 1.267 2.967 0.274 1.00 0.00 O HETATM 10 C6 UNL 1 1.458 0.646 0.109 1.00 0.00 C HETATM 11 C7 UNL 1 2.273 -0.494 0.728 1.00 0.00 C HETATM 12 C8 UNL 1 3.736 -0.164 0.631 1.00 0.00 C HETATM 13 C9 UNL 1 4.624 -1.157 1.334 1.00 0.00 C HETATM 14 C10 UNL 1 6.079 -0.734 1.179 1.00 0.00 C HETATM 15 N3 UNL 1 6.904 -1.673 1.890 1.00 0.00 N HETATM 16 N4 UNL 1 0.213 0.223 -0.351 1.00 0.00 N HETATM 17 C11 UNL 1 -0.036 -0.360 -1.628 1.00 0.00 C HETATM 18 O3 UNL 1 0.990 -0.448 -2.378 1.00 0.00 O HETATM 19 C12 UNL 1 -1.346 -0.851 -2.085 1.00 0.00 C HETATM 20 C13 UNL 1 -2.464 0.140 -2.079 1.00 0.00 C HETATM 21 S1 UNL 1 -3.827 -0.525 -1.158 1.00 0.00 S HETATM 22 C14 UNL 1 -5.468 -0.097 -1.616 1.00 0.00 C HETATM 23 C15 UNL 1 -5.737 0.338 -3.010 1.00 0.00 C HETATM 24 C16 UNL 1 -6.364 -1.318 -1.229 1.00 0.00 C HETATM 25 N5 UNL 1 -7.000 -0.978 0.024 1.00 0.00 N HETATM 26 C17 UNL 1 -7.319 -1.788 1.123 1.00 0.00 C HETATM 27 O4 UNL 1 -6.791 -1.520 2.266 1.00 0.00 O HETATM 28 C18 UNL 1 -8.221 -2.965 1.152 1.00 0.00 C HETATM 29 C19 UNL 1 -9.542 -2.736 1.841 1.00 0.00 C HETATM 30 C20 UNL 1 -10.437 -1.707 1.272 1.00 0.00 C HETATM 31 C21 UNL 1 -9.875 -0.315 1.247 1.00 0.00 C HETATM 32 C22 UNL 1 -11.688 -1.669 2.168 1.00 0.00 C HETATM 33 N6 UNL 1 -7.641 -4.114 1.836 1.00 0.00 N HETATM 34 C23 UNL 1 -7.663 -5.447 1.357 1.00 0.00 C HETATM 35 O5 UNL 1 -8.117 -6.364 2.149 1.00 0.00 O HETATM 36 C24 UNL 1 -7.228 -5.936 0.053 1.00 0.00 C HETATM 37 N7 UNL 1 -6.527 -7.232 0.112 1.00 0.00 N HETATM 38 C25 UNL 1 -5.245 -7.380 -0.416 1.00 0.00 C HETATM 39 O6 UNL 1 -4.721 -6.317 -0.907 1.00 0.00 O HETATM 40 C26 UNL 1 -4.403 -8.606 -0.503 1.00 0.00 C HETATM 41 C27 UNL 1 -5.224 -9.835 -0.400 1.00 0.00 C HETATM 42 C28 UNL 1 -6.267 -9.986 -1.490 1.00 0.00 C HETATM 43 C29 UNL 1 -7.032 -11.225 -1.270 1.00 0.00 C HETATM 44 N8 UNL 1 -8.097 -11.556 -2.139 1.00 0.00 N HETATM 45 O7 UNL 1 -6.750 -11.983 -0.329 1.00 0.00 O HETATM 46 N9 UNL 1 -3.679 -8.522 -1.791 1.00 0.00 N HETATM 47 C30 UNL 1 -2.288 -8.460 -1.938 1.00 0.00 C HETATM 48 O8 UNL 1 -1.619 -8.495 -0.825 1.00 0.00 O HETATM 49 C31 UNL 1 -1.503 -8.345 -3.153 1.00 0.00 C HETATM 50 C32 UNL 1 -2.164 -8.367 -4.474 1.00 0.00 C HETATM 51 C33 UNL 1 -2.824 -9.678 -4.758 1.00 0.00 C HETATM 52 C34 UNL 1 -3.506 -9.675 -6.122 1.00 0.00 C HETATM 53 C35 UNL 1 -1.788 -10.811 -4.805 1.00 0.00 C HETATM 54 N10 UNL 1 -0.460 -7.357 -3.060 1.00 0.00 N HETATM 55 C36 UNL 1 0.728 -7.312 -3.823 1.00 0.00 C HETATM 56 O9 UNL 1 0.892 -8.192 -4.713 1.00 0.00 O HETATM 57 C37 UNL 1 1.769 -6.300 -3.621 1.00 0.00 C HETATM 58 C38 UNL 1 1.219 -4.982 -3.190 1.00 0.00 C HETATM 59 C39 UNL 1 2.334 -4.032 -2.968 1.00 0.00 C HETATM 60 C40 UNL 1 3.214 -4.329 -1.943 1.00 0.00 C HETATM 61 C41 UNL 1 4.250 -3.505 -1.648 1.00 0.00 C HETATM 62 C42 UNL 1 4.486 -2.341 -2.339 1.00 0.00 C HETATM 63 C43 UNL 1 3.618 -2.035 -3.358 1.00 0.00 C HETATM 64 C44 UNL 1 2.558 -2.883 -3.653 1.00 0.00 C HETATM 65 N11 UNL 1 2.826 -6.254 -4.545 1.00 0.00 N HETATM 66 C45 UNL 1 2.954 -5.389 -5.642 1.00 0.00 C HETATM 67 O10 UNL 1 2.078 -4.589 -5.968 1.00 0.00 O HETATM 68 C46 UNL 1 4.205 -5.382 -6.479 1.00 0.00 C HETATM 69 C47 UNL 1 5.280 -6.165 -5.760 1.00 0.00 C HETATM 70 S2 UNL 1 5.579 -5.554 -4.068 1.00 0.00 S HETATM 71 C48 UNL 1 6.124 -6.934 -3.074 1.00 0.00 C HETATM 72 C49 UNL 1 6.617 -8.085 -4.002 1.00 0.00 C HETATM 73 C50 UNL 1 7.121 -6.684 -2.014 1.00 0.00 C HETATM 74 N12 UNL 1 6.675 -6.195 -0.779 1.00 0.00 N HETATM 75 C51 UNL 1 5.529 -6.545 -0.059 1.00 0.00 C HETATM 76 O11 UNL 1 4.692 -7.352 -0.529 1.00 0.00 O HETATM 77 C52 UNL 1 5.212 -6.014 1.282 1.00 0.00 C HETATM 78 N13 UNL 1 3.926 -5.459 1.539 1.00 0.00 N HETATM 79 C53 UNL 1 2.985 -5.856 2.479 1.00 0.00 C HETATM 80 O12 UNL 1 3.260 -6.867 3.227 1.00 0.00 O HETATM 81 C54 UNL 1 1.676 -5.181 2.685 1.00 0.00 C HETATM 82 C55 UNL 1 1.887 -3.703 3.092 1.00 0.00 C HETATM 83 S3 UNL 1 0.346 -2.815 3.048 1.00 0.00 S HETATM 84 C56 UNL 1 0.234 -1.394 4.163 1.00 0.00 C HETATM 85 C57 UNL 1 0.712 -1.879 5.531 1.00 0.00 C HETATM 86 C58 UNL 1 -1.167 -0.905 4.204 1.00 0.00 C HETATM 87 N14 UNL 1 -1.378 0.495 3.830 1.00 0.00 N HETATM 88 C59 UNL 1 -2.287 0.885 2.847 1.00 0.00 C HETATM 89 O13 UNL 1 -2.937 -0.084 2.301 1.00 0.00 O HETATM 90 C60 UNL 1 -2.582 2.231 2.372 1.00 0.00 C HETATM 91 C61 UNL 1 -2.815 3.286 3.393 1.00 0.00 C HETATM 92 S4 UNL 1 -2.177 4.872 2.832 1.00 0.00 S HETATM 93 C62 UNL 1 -2.892 6.319 3.667 1.00 0.00 C HETATM 94 C63 UNL 1 -3.155 7.400 2.585 1.00 0.00 C HETATM 95 N15 UNL 1 -2.111 8.370 2.608 1.00 0.00 N HETATM 96 C64 UNL 1 -1.336 8.911 3.618 1.00 0.00 C HETATM 97 O14 UNL 1 -1.507 8.569 4.843 1.00 0.00 O HETATM 98 C65 UNL 1 -0.253 9.900 3.425 1.00 0.00 C HETATM 99 C66 UNL 1 -0.599 11.317 3.657 1.00 0.00 C HETATM 100 C67 UNL 1 -1.598 12.021 2.857 1.00 0.00 C HETATM 101 C68 UNL 1 -1.319 12.112 1.383 1.00 0.00 C HETATM 102 C69 UNL 1 -2.343 12.972 0.680 1.00 0.00 C HETATM 103 N16 UNL 1 -3.695 12.531 0.830 1.00 0.00 N HETATM 104 N17 UNL 1 0.808 9.554 4.414 1.00 0.00 N HETATM 105 C70 UNL 1 2.139 9.363 4.054 1.00 0.00 C HETATM 106 O15 UNL 1 2.505 9.465 2.860 1.00 0.00 O HETATM 107 C71 UNL 1 3.181 9.036 5.053 1.00 0.00 C HETATM 108 N18 UNL 1 2.594 9.088 6.372 1.00 0.00 N HETATM 109 C72 UNL 1 4.375 9.925 4.889 1.00 0.00 C HETATM 110 C73 UNL 1 5.387 9.577 5.894 1.00 0.00 C HETATM 111 C74 UNL 1 6.473 8.744 5.718 1.00 0.00 C HETATM 112 N19 UNL 1 7.163 8.626 6.864 1.00 0.00 N HETATM 113 C75 UNL 1 6.533 9.375 7.789 1.00 0.00 C HETATM 114 C76 UNL 1 6.813 9.617 9.110 1.00 0.00 C HETATM 115 C77 UNL 1 6.002 10.455 9.861 1.00 0.00 C HETATM 116 C78 UNL 1 4.909 11.049 9.282 1.00 0.00 C HETATM 117 C79 UNL 1 4.636 10.803 7.971 1.00 0.00 C HETATM 118 C80 UNL 1 5.429 9.978 7.219 1.00 0.00 C HETATM 119 C81 UNL 1 -4.497 7.982 2.705 1.00 0.00 C HETATM 120 O16 UNL 1 -4.741 8.279 3.965 1.00 0.00 O HETATM 121 N20 UNL 1 -5.499 8.261 1.792 1.00 0.00 N HETATM 122 C82 UNL 1 -5.650 8.824 0.513 1.00 0.00 C HETATM 123 C83 UNL 1 -4.531 9.170 -0.369 1.00 0.00 C HETATM 124 C84 UNL 1 -3.610 8.211 -0.960 1.00 0.00 C HETATM 125 C85 UNL 1 -2.556 8.933 -1.813 1.00 0.00 C HETATM 126 O17 UNL 1 -1.557 9.396 -1.218 1.00 0.00 O HETATM 127 O18 UNL 1 -2.723 9.048 -3.165 1.00 0.00 O HETATM 128 C86 UNL 1 -6.715 8.105 -0.300 1.00 0.00 C HETATM 129 O19 UNL 1 -6.893 8.734 -1.424 1.00 0.00 O HETATM 130 N21 UNL 1 -7.472 6.981 -0.083 1.00 0.00 N HETATM 131 C87 UNL 1 -7.842 6.183 1.011 1.00 0.00 C HETATM 132 C88 UNL 1 -9.170 6.036 1.245 1.00 0.00 C HETATM 133 C89 UNL 1 -6.995 5.456 1.946 1.00 0.00 C HETATM 134 O20 UNL 1 -7.434 5.426 3.156 1.00 0.00 O HETATM 135 N22 UNL 1 -5.791 4.796 1.726 1.00 0.00 N HETATM 136 C90 UNL 1 -5.436 3.929 0.607 1.00 0.00 C HETATM 137 C91 UNL 1 -4.550 4.734 -0.294 1.00 0.00 C HETATM 138 C92 UNL 1 -4.136 3.975 -1.552 1.00 0.00 C HETATM 139 C93 UNL 1 -5.369 3.622 -2.373 1.00 0.00 C HETATM 140 C94 UNL 1 -3.275 4.874 -2.393 1.00 0.00 C HETATM 141 C95 UNL 1 -4.843 2.667 1.127 1.00 0.00 C HETATM 142 O21 UNL 1 -5.813 1.860 1.498 1.00 0.00 O HETATM 143 N23 UNL 1 -3.591 2.184 1.298 1.00 0.00 N HETATM 144 C96 UNL 1 -1.825 -1.171 5.523 1.00 0.00 C HETATM 145 O22 UNL 1 -1.476 -0.397 6.457 1.00 0.00 O HETATM 146 N24 UNL 1 -2.759 -2.203 5.717 1.00 0.00 N HETATM 147 C97 UNL 1 -3.697 -2.355 6.845 1.00 0.00 C HETATM 148 C98 UNL 1 -4.838 -3.167 6.329 1.00 0.00 C HETATM 149 C99 UNL 1 -4.542 -3.328 4.838 1.00 0.00 C HETATM 150 CA0 UNL 1 -3.003 -3.330 4.870 1.00 0.00 C HETATM 151 CA1 UNL 1 -2.596 -4.630 5.462 1.00 0.00 C HETATM 152 O23 UNL 1 -2.404 -4.690 6.715 1.00 0.00 O HETATM 153 N25 UNL 1 -2.413 -5.791 4.709 1.00 0.00 N HETATM 154 CA2 UNL 1 -1.626 -5.880 3.478 1.00 0.00 C HETATM 155 CA3 UNL 1 -0.287 -6.442 3.760 1.00 0.00 C HETATM 156 O24 UNL 1 -0.289 -7.702 4.043 1.00 0.00 O HETATM 157 N26 UNL 1 0.943 -5.818 3.763 1.00 0.00 N HETATM 158 CA4 UNL 1 6.355 -5.343 2.001 1.00 0.00 C HETATM 159 CA5 UNL 1 5.788 -4.905 3.355 1.00 0.00 C HETATM 160 CA6 UNL 1 7.404 -6.395 2.323 1.00 0.00 C HETATM 161 CA7 UNL 1 8.401 -6.105 -2.482 1.00 0.00 C HETATM 162 O25 UNL 1 9.372 -6.300 -1.648 1.00 0.00 O HETATM 163 N27 UNL 1 8.733 -5.408 -3.634 1.00 0.00 N HETATM 164 CA8 UNL 1 8.299 -4.153 -4.165 1.00 0.00 C HETATM 165 CA9 UNL 1 9.470 -3.263 -4.506 1.00 0.00 C HETATM 166 O26 UNL 1 10.609 -3.747 -4.289 1.00 0.00 O HETATM 167 N28 UNL 1 9.346 -1.970 -5.034 1.00 0.00 N HETATM 168 CB0 UNL 1 8.440 -0.932 -4.531 1.00 0.00 C HETATM 169 CB1 UNL 1 9.240 -0.269 -3.401 1.00 0.00 C HETATM 170 CB2 UNL 1 8.183 0.094 -5.555 1.00 0.00 C HETATM 171 O27 UNL 1 8.978 0.100 -6.565 1.00 0.00 O HETATM 172 N29 UNL 1 7.157 1.064 -5.537 1.00 0.00 N HETATM 173 CB3 UNL 1 5.847 0.872 -4.948 1.00 0.00 C HETATM 174 CB4 UNL 1 5.953 1.088 -3.476 1.00 0.00 C HETATM 175 CB5 UNL 1 6.431 2.339 -2.901 1.00 0.00 C HETATM 176 CB6 UNL 1 5.729 3.628 -3.094 1.00 0.00 C HETATM 177 CB7 UNL 1 6.569 2.158 -1.363 1.00 0.00 C HETATM 178 CB8 UNL 1 4.743 1.560 -5.611 1.00 0.00 C HETATM 179 O28 UNL 1 4.733 2.847 -5.526 1.00 0.00 O HETATM 180 N30 UNL 1 3.665 1.010 -6.347 1.00 0.00 N HETATM 181 CB9 UNL 1 3.657 0.331 -7.608 1.00 0.00 C HETATM 182 CC0 UNL 1 4.954 0.249 -8.329 1.00 0.00 C HETATM 183 CC1 UNL 1 5.542 1.572 -8.677 1.00 0.00 C HETATM 184 CC2 UNL 1 4.675 2.369 -9.584 1.00 0.00 C HETATM 185 N31 UNL 1 4.900 3.780 -9.755 1.00 0.00 N HETATM 186 O29 UNL 1 3.745 1.864 -10.223 1.00 0.00 O HETATM 187 CC3 UNL 1 2.857 -0.922 -7.626 1.00 0.00 C HETATM 188 O30 UNL 1 1.982 -1.019 -6.718 1.00 0.00 O HETATM 189 N32 UNL 1 2.969 -1.993 -8.541 1.00 0.00 N HETATM 190 CC4 UNL 1 4.163 -2.738 -8.822 1.00 0.00 C HETATM 191 CC5 UNL 1 4.486 -2.918 -10.116 1.00 0.00 C HETATM 192 CC6 UNL 1 5.708 -3.668 -10.529 1.00 0.00 C HETATM 193 CC7 UNL 1 5.037 -3.320 -7.804 1.00 0.00 C HETATM 194 O31 UNL 1 6.300 -3.093 -8.052 1.00 0.00 O HETATM 195 N33 UNL 1 4.690 -4.044 -6.666 1.00 0.00 N HETATM 196 CC8 UNL 1 -8.303 -5.989 -1.013 1.00 0.00 C HETATM 197 CC9 UNL 1 -9.102 -7.280 -0.989 1.00 0.00 C HETATM 198 S5 UNL 1 -7.439 -5.948 -2.634 1.00 0.00 S HETATM 199 CD0 UNL 1 -7.009 -4.229 -3.108 1.00 0.00 C HETATM 200 CD1 UNL 1 -5.522 -4.020 -3.247 1.00 0.00 C HETATM 201 N34 UNL 1 -4.927 -3.260 -2.183 1.00 0.00 N HETATM 202 CD2 UNL 1 -5.492 -2.519 -1.160 1.00 0.00 C HETATM 203 O32 UNL 1 -5.265 -2.872 0.067 1.00 0.00 O HETATM 204 CD3 UNL 1 -5.083 -3.676 -4.613 1.00 0.00 C HETATM 205 O33 UNL 1 -5.954 -3.975 -5.522 1.00 0.00 O HETATM 206 N35 UNL 1 -3.880 -3.090 -5.027 1.00 0.00 N HETATM 207 CD4 UNL 1 -3.368 -1.793 -4.675 1.00 0.00 C HETATM 208 CD5 UNL 1 -3.885 -0.791 -5.701 1.00 0.00 C HETATM 209 CD6 UNL 1 -3.476 -1.139 -7.065 1.00 0.00 C HETATM 210 N36 UNL 1 -3.796 -0.226 -8.126 1.00 0.00 N HETATM 211 O34 UNL 1 -2.865 -2.170 -7.420 1.00 0.00 O HETATM 212 CD7 UNL 1 -1.934 -1.639 -4.484 1.00 0.00 C HETATM 213 O35 UNL 1 -1.237 -1.555 -5.573 1.00 0.00 O HETATM 214 N37 UNL 1 -1.178 -1.567 -3.328 1.00 0.00 N HETATM 215 CD8 UNL 1 2.363 4.356 2.823 1.00 0.00 C HETATM 216 CD9 UNL 1 1.172 4.834 3.582 1.00 0.00 C HETATM 217 CE0 UNL 1 3.478 5.404 3.001 1.00 0.00 C HETATM 218 CE1 UNL 1 4.134 5.293 4.348 1.00 0.00 C HETATM 219 CE2 UNL 1 2.451 2.804 7.958 1.00 0.00 C HETATM 220 O36 UNL 1 2.696 2.278 9.069 1.00 0.00 O HETATM 221 N38 UNL 1 1.620 3.933 7.908 1.00 0.00 N HETATM 222 CE3 UNL 1 1.059 4.459 9.173 1.00 0.00 C HETATM 223 CE4 UNL 1 -0.454 4.578 9.046 1.00 0.00 C HETATM 224 CE5 UNL 1 -1.118 3.252 8.756 1.00 0.00 C HETATM 225 CE6 UNL 1 -2.627 3.441 8.626 1.00 0.00 C HETATM 226 CE7 UNL 1 -3.267 2.108 8.335 1.00 0.00 C HETATM 227 N39 UNL 1 -3.028 1.135 9.352 1.00 0.00 N HETATM 228 CE8 UNL 1 1.579 5.833 9.330 1.00 0.00 C HETATM 229 O37 UNL 1 2.345 6.324 8.496 1.00 0.00 O HETATM 230 O38 UNL 1 1.193 6.572 10.430 1.00 0.00 O HETATM 231 H1 UNL 1 4.309 0.566 6.190 1.00 0.00 H HETATM 232 H2 UNL 1 3.963 0.800 7.953 1.00 0.00 H HETATM 233 H3 UNL 1 2.087 3.640 5.480 1.00 0.00 H HETATM 234 H4 UNL 1 3.951 3.137 2.497 1.00 0.00 H HETATM 235 H5 UNL 1 2.513 0.939 2.447 1.00 0.00 H HETATM 236 H6 UNL 1 2.064 0.799 -0.922 1.00 0.00 H HETATM 237 H7 UNL 1 2.107 -1.347 0.018 1.00 0.00 H HETATM 238 H8 UNL 1 1.955 -0.677 1.717 1.00 0.00 H HETATM 239 H9 UNL 1 4.036 -0.300 -0.485 1.00 0.00 H HETATM 240 H10 UNL 1 3.996 0.878 0.795 1.00 0.00 H HETATM 241 H11 UNL 1 4.357 -1.289 2.404 1.00 0.00 H HETATM 242 H12 UNL 1 4.506 -2.133 0.841 1.00 0.00 H HETATM 243 H13 UNL 1 6.257 0.313 1.426 1.00 0.00 H HETATM 244 H14 UNL 1 6.298 -0.838 0.091 1.00 0.00 H HETATM 245 H15 UNL 1 7.601 -2.178 1.332 1.00 0.00 H HETATM 246 H16 UNL 1 6.376 -2.353 2.441 1.00 0.00 H HETATM 247 H17 UNL 1 -0.647 0.330 0.271 1.00 0.00 H HETATM 248 H18 UNL 1 -1.585 -1.694 -1.343 1.00 0.00 H HETATM 249 H19 UNL 1 -2.718 0.508 -3.097 1.00 0.00 H HETATM 250 H20 UNL 1 -2.097 1.060 -1.557 1.00 0.00 H HETATM 251 H21 UNL 1 -5.796 0.769 -0.969 1.00 0.00 H HETATM 252 H22 UNL 1 -6.602 1.043 -3.097 1.00 0.00 H HETATM 253 H23 UNL 1 -6.112 -0.580 -3.558 1.00 0.00 H HETATM 254 H24 UNL 1 -4.901 0.807 -3.524 1.00 0.00 H HETATM 255 H25 UNL 1 -7.108 -1.333 -2.041 1.00 0.00 H HETATM 256 H26 UNL 1 -7.247 0.059 0.108 1.00 0.00 H HETATM 257 H27 UNL 1 -8.512 -3.253 0.107 1.00 0.00 H HETATM 258 H28 UNL 1 -10.022 -3.743 1.915 1.00 0.00 H HETATM 259 H29 UNL 1 -9.254 -2.448 2.903 1.00 0.00 H HETATM 260 H30 UNL 1 -10.811 -1.979 0.255 1.00 0.00 H HETATM 261 H31 UNL 1 -10.688 0.444 1.522 1.00 0.00 H HETATM 262 H32 UNL 1 -9.076 -0.110 1.974 1.00 0.00 H HETATM 263 H33 UNL 1 -9.611 0.006 0.199 1.00 0.00 H HETATM 264 H34 UNL 1 -12.155 -0.684 2.090 1.00 0.00 H HETATM 265 H35 UNL 1 -11.309 -1.801 3.215 1.00 0.00 H HETATM 266 H36 UNL 1 -12.364 -2.509 1.971 1.00 0.00 H HETATM 267 H37 UNL 1 -7.189 -3.929 2.757 1.00 0.00 H HETATM 268 H38 UNL 1 -6.464 -5.251 -0.371 1.00 0.00 H HETATM 269 H39 UNL 1 -7.020 -8.007 0.568 1.00 0.00 H HETATM 270 H40 UNL 1 -3.651 -8.568 0.281 1.00 0.00 H HETATM 271 H41 UNL 1 -5.777 -9.780 0.570 1.00 0.00 H HETATM 272 H42 UNL 1 -4.579 -10.722 -0.323 1.00 0.00 H HETATM 273 H43 UNL 1 -5.789 -9.979 -2.502 1.00 0.00 H HETATM 274 H44 UNL 1 -6.980 -9.152 -1.512 1.00 0.00 H HETATM 275 H45 UNL 1 -7.930 -12.007 -3.053 1.00 0.00 H HETATM 276 H46 UNL 1 -9.089 -11.333 -1.839 1.00 0.00 H HETATM 277 H47 UNL 1 -4.282 -8.475 -2.643 1.00 0.00 H HETATM 278 H48 UNL 1 -0.843 -9.347 -3.142 1.00 0.00 H HETATM 279 H49 UNL 1 -1.485 -8.052 -5.304 1.00 0.00 H HETATM 280 H50 UNL 1 -2.982 -7.583 -4.463 1.00 0.00 H HETATM 281 H51 UNL 1 -3.553 -9.941 -4.022 1.00 0.00 H HETATM 282 H52 UNL 1 -4.184 -10.557 -6.122 1.00 0.00 H HETATM 283 H53 UNL 1 -2.698 -9.765 -6.869 1.00 0.00 H HETATM 284 H54 UNL 1 -4.082 -8.739 -6.172 1.00 0.00 H HETATM 285 H55 UNL 1 -2.275 -11.652 -5.338 1.00 0.00 H HETATM 286 H56 UNL 1 -0.908 -10.543 -5.395 1.00 0.00 H HETATM 287 H57 UNL 1 -1.553 -11.203 -3.792 1.00 0.00 H HETATM 288 H58 UNL 1 -0.606 -6.600 -2.333 1.00 0.00 H HETATM 289 H59 UNL 1 2.347 -6.644 -2.623 1.00 0.00 H HETATM 290 H60 UNL 1 0.525 -4.548 -3.960 1.00 0.00 H HETATM 291 H61 UNL 1 0.606 -5.086 -2.261 1.00 0.00 H HETATM 292 H62 UNL 1 3.070 -5.247 -1.364 1.00 0.00 H HETATM 293 H63 UNL 1 4.961 -3.750 -0.840 1.00 0.00 H HETATM 294 H64 UNL 1 5.304 -1.679 -2.113 1.00 0.00 H HETATM 295 H65 UNL 1 3.724 -1.129 -3.968 1.00 0.00 H HETATM 296 H66 UNL 1 1.879 -2.558 -4.467 1.00 0.00 H HETATM 297 H67 UNL 1 3.618 -6.999 -4.407 1.00 0.00 H HETATM 298 H68 UNL 1 3.933 -5.899 -7.404 1.00 0.00 H HETATM 299 H69 UNL 1 6.258 -6.071 -6.296 1.00 0.00 H HETATM 300 H70 UNL 1 5.075 -7.251 -5.717 1.00 0.00 H HETATM 301 H71 UNL 1 5.214 -7.381 -2.626 1.00 0.00 H HETATM 302 H72 UNL 1 7.061 -7.617 -4.911 1.00 0.00 H HETATM 303 H73 UNL 1 5.763 -8.692 -4.356 1.00 0.00 H HETATM 304 H74 UNL 1 7.302 -8.755 -3.451 1.00 0.00 H HETATM 305 H75 UNL 1 7.373 -7.822 -1.738 1.00 0.00 H HETATM 306 H76 UNL 1 7.300 -5.433 -0.318 1.00 0.00 H HETATM 307 H77 UNL 1 5.144 -7.028 1.900 1.00 0.00 H HETATM 308 H78 UNL 1 3.676 -4.624 0.901 1.00 0.00 H HETATM 309 H79 UNL 1 1.081 -5.197 1.757 1.00 0.00 H HETATM 310 H80 UNL 1 2.347 -3.673 4.078 1.00 0.00 H HETATM 311 H81 UNL 1 2.538 -3.293 2.288 1.00 0.00 H HETATM 312 H82 UNL 1 0.881 -0.596 3.778 1.00 0.00 H HETATM 313 H83 UNL 1 0.001 -2.567 5.995 1.00 0.00 H HETATM 314 H84 UNL 1 1.700 -2.368 5.472 1.00 0.00 H HETATM 315 H85 UNL 1 0.859 -0.935 6.122 1.00 0.00 H HETATM 316 H86 UNL 1 -1.754 -1.485 3.429 1.00 0.00 H HETATM 317 H87 UNL 1 -0.817 1.193 4.340 1.00 0.00 H HETATM 318 H88 UNL 1 -1.628 2.561 1.823 1.00 0.00 H HETATM 319 H89 UNL 1 -2.183 2.995 4.277 1.00 0.00 H HETATM 320 H90 UNL 1 -3.844 3.324 3.796 1.00 0.00 H HETATM 321 H91 UNL 1 -3.897 6.096 4.100 1.00 0.00 H HETATM 322 H92 UNL 1 -2.200 6.659 4.435 1.00 0.00 H HETATM 323 H93 UNL 1 -3.055 6.758 1.666 1.00 0.00 H HETATM 324 H94 UNL 1 -1.890 8.765 1.617 1.00 0.00 H HETATM 325 H95 UNL 1 0.247 9.835 2.437 1.00 0.00 H HETATM 326 H96 UNL 1 0.386 11.898 3.550 1.00 0.00 H HETATM 327 H97 UNL 1 -0.884 11.494 4.756 1.00 0.00 H HETATM 328 H98 UNL 1 -2.648 11.676 3.002 1.00 0.00 H HETATM 329 H99 UNL 1 -1.628 13.093 3.215 1.00 0.00 H HETATM 330 HA0 UNL 1 -1.384 11.096 0.944 1.00 0.00 H HETATM 331 HA1 UNL 1 -0.334 12.569 1.192 1.00 0.00 H HETATM 332 HA2 UNL 1 -2.206 14.053 0.915 1.00 0.00 H HETATM 333 HA3 UNL 1 -2.109 12.855 -0.422 1.00 0.00 H HETATM 334 HA4 UNL 1 -4.176 12.886 1.664 1.00 0.00 H HETATM 335 HA5 UNL 1 -4.273 12.704 -0.028 1.00 0.00 H HETATM 336 HA6 UNL 1 0.499 9.463 5.383 1.00 0.00 H HETATM 337 HA7 UNL 1 3.525 7.974 4.926 1.00 0.00 H HETATM 338 HA8 UNL 1 1.891 8.317 6.398 1.00 0.00 H HETATM 339 HA9 UNL 1 2.088 9.974 6.507 1.00 0.00 H HETATM 340 HB0 UNL 1 4.041 10.982 4.990 1.00 0.00 H HETATM 341 HB1 UNL 1 4.812 9.756 3.881 1.00 0.00 H HETATM 342 HB2 UNL 1 6.765 8.224 4.790 1.00 0.00 H HETATM 343 HB3 UNL 1 8.021 8.094 7.074 1.00 0.00 H HETATM 344 HB4 UNL 1 7.663 9.167 9.633 1.00 0.00 H HETATM 345 HB5 UNL 1 6.194 10.665 10.900 1.00 0.00 H HETATM 346 HB6 UNL 1 4.252 11.729 9.839 1.00 0.00 H HETATM 347 HB7 UNL 1 3.770 11.282 7.519 1.00 0.00 H HETATM 348 HB8 UNL 1 -6.495 8.006 2.233 1.00 0.00 H HETATM 349 HB9 UNL 1 -6.139 9.874 0.708 1.00 0.00 H HETATM 350 HC0 UNL 1 -3.931 9.963 0.227 1.00 0.00 H HETATM 351 HC1 UNL 1 -4.914 9.830 -1.219 1.00 0.00 H HETATM 352 HC2 UNL 1 -3.016 7.656 -0.259 1.00 0.00 H HETATM 353 HC3 UNL 1 -4.092 7.487 -1.667 1.00 0.00 H HETATM 354 HC4 UNL 1 -3.328 9.753 -3.532 1.00 0.00 H HETATM 355 HC5 UNL 1 -7.961 6.542 -1.001 1.00 0.00 H HETATM 356 HC6 UNL 1 -9.514 5.447 2.065 1.00 0.00 H HETATM 357 HC7 UNL 1 -9.939 6.491 0.638 1.00 0.00 H HETATM 358 HC8 UNL 1 -5.027 4.893 2.420 1.00 0.00 H HETATM 359 HC9 UNL 1 -6.373 3.738 0.018 1.00 0.00 H HETATM 360 HD0 UNL 1 -5.047 5.648 -0.642 1.00 0.00 H HETATM 361 HD1 UNL 1 -3.624 4.979 0.217 1.00 0.00 H HETATM 362 HD2 UNL 1 -3.656 3.041 -1.287 1.00 0.00 H HETATM 363 HD3 UNL 1 -6.058 2.975 -1.849 1.00 0.00 H HETATM 364 HD4 UNL 1 -5.067 3.147 -3.329 1.00 0.00 H HETATM 365 HD5 UNL 1 -5.912 4.558 -2.641 1.00 0.00 H HETATM 366 HD6 UNL 1 -2.648 5.540 -1.785 1.00 0.00 H HETATM 367 HD7 UNL 1 -3.934 5.535 -3.035 1.00 0.00 H HETATM 368 HD8 UNL 1 -2.661 4.300 -3.125 1.00 0.00 H HETATM 369 HD9 UNL 1 -3.174 1.587 0.500 1.00 0.00 H HETATM 370 HE0 UNL 1 -3.212 -2.751 7.749 1.00 0.00 H HETATM 371 HE1 UNL 1 -4.105 -1.358 7.138 1.00 0.00 H HETATM 372 HE2 UNL 1 -4.967 -4.138 6.844 1.00 0.00 H HETATM 373 HE3 UNL 1 -5.823 -2.635 6.419 1.00 0.00 H HETATM 374 HE4 UNL 1 -4.860 -2.434 4.301 1.00 0.00 H HETATM 375 HE5 UNL 1 -4.904 -4.277 4.435 1.00 0.00 H HETATM 376 HE6 UNL 1 -2.695 -3.222 3.819 1.00 0.00 H HETATM 377 HE7 UNL 1 -2.860 -6.685 5.036 1.00 0.00 H HETATM 378 HE8 UNL 1 -2.144 -6.665 2.838 1.00 0.00 H HETATM 379 HE9 UNL 1 -1.645 -4.975 2.873 1.00 0.00 H HETATM 380 HF0 UNL 1 1.480 -5.787 4.698 1.00 0.00 H HETATM 381 HF1 UNL 1 6.793 -4.524 1.447 1.00 0.00 H HETATM 382 HF2 UNL 1 6.442 -4.190 3.884 1.00 0.00 H HETATM 383 HF3 UNL 1 4.805 -4.379 3.210 1.00 0.00 H HETATM 384 HF4 UNL 1 5.696 -5.780 4.042 1.00 0.00 H HETATM 385 HF5 UNL 1 7.335 -7.264 1.609 1.00 0.00 H HETATM 386 HF6 UNL 1 7.252 -6.838 3.337 1.00 0.00 H HETATM 387 HF7 UNL 1 8.407 -5.979 2.259 1.00 0.00 H HETATM 388 HF8 UNL 1 9.465 -5.898 -4.271 1.00 0.00 H HETATM 389 HF9 UNL 1 7.662 -3.547 -3.523 1.00 0.00 H HETATM 390 HG0 UNL 1 7.874 -4.371 -5.181 1.00 0.00 H HETATM 391 HG1 UNL 1 9.944 -1.672 -5.852 1.00 0.00 H HETATM 392 HG2 UNL 1 7.563 -1.476 -4.171 1.00 0.00 H HETATM 393 HG3 UNL 1 9.108 0.828 -3.445 1.00 0.00 H HETATM 394 HG4 UNL 1 8.944 -0.669 -2.423 1.00 0.00 H HETATM 395 HG5 UNL 1 10.334 -0.454 -3.510 1.00 0.00 H HETATM 396 HG6 UNL 1 7.311 2.028 -5.971 1.00 0.00 H HETATM 397 HG7 UNL 1 5.682 -0.279 -5.035 1.00 0.00 H HETATM 398 HG8 UNL 1 4.863 0.967 -3.085 1.00 0.00 H HETATM 399 HG9 UNL 1 6.436 0.208 -2.958 1.00 0.00 H HETATM 400 HH0 UNL 1 7.519 2.543 -3.218 1.00 0.00 H HETATM 401 HH1 UNL 1 5.922 4.316 -2.169 1.00 0.00 H HETATM 402 HH2 UNL 1 6.132 4.286 -3.903 1.00 0.00 H HETATM 403 HH3 UNL 1 4.618 3.582 -3.058 1.00 0.00 H HETATM 404 HH4 UNL 1 6.887 1.132 -1.151 1.00 0.00 H HETATM 405 HH5 UNL 1 7.289 2.910 -0.973 1.00 0.00 H HETATM 406 HH6 UNL 1 5.612 2.340 -0.864 1.00 0.00 H HETATM 407 HH7 UNL 1 2.687 1.139 -5.915 1.00 0.00 H HETATM 408 HH8 UNL 1 3.018 1.025 -8.295 1.00 0.00 H HETATM 409 HH9 UNL 1 5.677 -0.458 -7.884 1.00 0.00 H HETATM 410 HI0 UNL 1 4.697 -0.211 -9.336 1.00 0.00 H HETATM 411 HI1 UNL 1 6.515 1.331 -9.224 1.00 0.00 H HETATM 412 HI2 UNL 1 5.839 2.219 -7.863 1.00 0.00 H HETATM 413 HI3 UNL 1 4.892 4.367 -8.899 1.00 0.00 H HETATM 414 HI4 UNL 1 5.060 4.234 -10.663 1.00 0.00 H HETATM 415 HI5 UNL 1 2.112 -2.319 -9.094 1.00 0.00 H HETATM 416 HI6 UNL 1 3.877 -2.538 -10.905 1.00 0.00 H HETATM 417 HI7 UNL 1 5.894 -4.560 -9.887 1.00 0.00 H HETATM 418 HI8 UNL 1 6.629 -3.025 -10.384 1.00 0.00 H HETATM 419 HI9 UNL 1 5.668 -3.895 -11.605 1.00 0.00 H HETATM 420 HJ0 UNL 1 4.848 -3.514 -5.732 1.00 0.00 H HETATM 421 HJ1 UNL 1 -9.053 -5.192 -0.954 1.00 0.00 H HETATM 422 HJ2 UNL 1 -10.217 -7.084 -0.990 1.00 0.00 H HETATM 423 HJ3 UNL 1 -8.924 -7.880 -0.096 1.00 0.00 H HETATM 424 HJ4 UNL 1 -8.954 -7.887 -1.917 1.00 0.00 H HETATM 425 HJ5 UNL 1 -7.338 -3.615 -2.266 1.00 0.00 H HETATM 426 HJ6 UNL 1 -7.591 -3.913 -3.990 1.00 0.00 H HETATM 427 HJ7 UNL 1 -5.102 -5.094 -3.137 1.00 0.00 H HETATM 428 HJ8 UNL 1 -3.845 -3.320 -2.226 1.00 0.00 H HETATM 429 HJ9 UNL 1 -3.244 -3.642 -5.697 1.00 0.00 H HETATM 430 HK0 UNL 1 -3.933 -1.529 -3.742 1.00 0.00 H HETATM 431 HK1 UNL 1 -3.581 0.250 -5.436 1.00 0.00 H HETATM 432 HK2 UNL 1 -5.014 -0.880 -5.666 1.00 0.00 H HETATM 433 HK3 UNL 1 -3.048 0.113 -8.742 1.00 0.00 H HETATM 434 HK4 UNL 1 -4.796 0.045 -8.197 1.00 0.00 H HETATM 435 HK5 UNL 1 -0.272 -2.149 -3.342 1.00 0.00 H HETATM 436 HK6 UNL 1 2.067 4.527 1.695 1.00 0.00 H HETATM 437 HK7 UNL 1 0.600 5.569 2.912 1.00 0.00 H HETATM 438 HK8 UNL 1 0.463 4.077 3.883 1.00 0.00 H HETATM 439 HK9 UNL 1 1.525 5.525 4.388 1.00 0.00 H HETATM 440 HL0 UNL 1 4.274 5.268 2.240 1.00 0.00 H HETATM 441 HL1 UNL 1 2.959 6.377 2.944 1.00 0.00 H HETATM 442 HL2 UNL 1 3.484 5.476 5.205 1.00 0.00 H HETATM 443 HL3 UNL 1 4.947 6.096 4.382 1.00 0.00 H HETATM 444 HL4 UNL 1 4.702 4.362 4.478 1.00 0.00 H HETATM 445 HL5 UNL 1 1.355 4.442 7.066 1.00 0.00 H HETATM 446 HL6 UNL 1 1.338 3.799 10.018 1.00 0.00 H HETATM 447 HL7 UNL 1 -0.902 4.987 9.967 1.00 0.00 H HETATM 448 HL8 UNL 1 -0.623 5.299 8.237 1.00 0.00 H HETATM 449 HL9 UNL 1 -0.909 2.479 9.488 1.00 0.00 H HETATM 450 HM0 UNL 1 -0.767 2.920 7.743 1.00 0.00 H HETATM 451 HM1 UNL 1 -2.861 4.113 7.751 1.00 0.00 H HETATM 452 HM2 UNL 1 -3.073 3.853 9.550 1.00 0.00 H HETATM 453 HM3 UNL 1 -2.873 1.771 7.367 1.00 0.00 H HETATM 454 HM4 UNL 1 -4.368 2.289 8.225 1.00 0.00 H HETATM 455 HM5 UNL 1 -3.566 1.364 10.231 1.00 0.00 H HETATM 456 HM6 UNL 1 -3.370 0.205 9.039 1.00 0.00 H HETATM 457 HM7 UNL 1 0.240 6.908 10.570 1.00 0.00 H CONECT 1 2 2 231 232 CONECT 2 3 219 CONECT 3 4 233 CONECT 4 5 5 6 CONECT 6 7 215 234 CONECT 7 8 235 CONECT 8 9 9 10 CONECT 10 11 16 236 CONECT 11 12 237 238 CONECT 12 13 239 240 CONECT 13 14 241 242 CONECT 14 15 243 244 CONECT 15 245 246 CONECT 16 17 247 CONECT 17 18 18 19 CONECT 19 20 214 248 CONECT 20 21 249 250 CONECT 21 22 CONECT 22 23 24 251 CONECT 23 252 253 254 CONECT 24 25 202 255 CONECT 25 26 256 CONECT 26 27 27 28 CONECT 28 29 33 257 CONECT 29 30 258 259 CONECT 30 31 32 260 CONECT 31 261 262 263 CONECT 32 264 265 266 CONECT 33 34 267 CONECT 34 35 35 36 CONECT 36 37 196 268 CONECT 37 38 269 CONECT 38 39 39 40 CONECT 40 41 46 270 CONECT 41 42 271 272 CONECT 42 43 273 274 CONECT 43 44 45 45 CONECT 44 275 276 CONECT 46 47 277 CONECT 47 48 48 49 CONECT 49 50 54 278 CONECT 50 51 279 280 CONECT 51 52 53 281 CONECT 52 282 283 284 CONECT 53 285 286 287 CONECT 54 55 288 CONECT 55 56 56 57 CONECT 57 58 65 289 CONECT 58 59 290 291 CONECT 59 60 60 64 CONECT 60 61 292 CONECT 61 62 62 293 CONECT 62 63 294 CONECT 63 64 64 295 CONECT 64 296 CONECT 65 66 297 CONECT 66 67 67 68 CONECT 68 69 195 298 CONECT 69 70 299 300 CONECT 70 71 CONECT 71 72 73 301 CONECT 72 302 303 304 CONECT 73 74 161 305 CONECT 74 75 306 CONECT 75 76 76 77 CONECT 77 78 158 307 CONECT 78 79 308 CONECT 79 80 80 81 CONECT 81 82 157 309 CONECT 82 83 310 311 CONECT 83 84 CONECT 84 85 86 312 CONECT 85 313 314 315 CONECT 86 87 144 316 CONECT 87 88 317 CONECT 88 89 89 90 CONECT 90 91 143 318 CONECT 91 92 319 320 CONECT 92 93 CONECT 93 94 321 322 CONECT 94 95 119 323 CONECT 95 96 324 CONECT 96 97 97 98 CONECT 98 99 104 325 CONECT 99 100 326 327 CONECT 100 101 328 329 CONECT 101 102 330 331 CONECT 102 103 332 333 CONECT 103 334 335 CONECT 104 105 336 CONECT 105 106 106 107 CONECT 107 108 109 337 CONECT 108 338 339 CONECT 109 110 340 341 CONECT 110 111 111 118 CONECT 111 112 342 CONECT 112 113 343 CONECT 113 114 114 118 CONECT 114 115 344 CONECT 115 116 116 345 CONECT 116 117 346 CONECT 117 118 118 347 CONECT 119 120 120 121 CONECT 121 122 348 CONECT 122 123 128 349 CONECT 123 124 350 351 CONECT 124 125 352 353 CONECT 125 126 126 127 CONECT 127 354 CONECT 128 129 129 130 CONECT 130 131 355 CONECT 131 132 132 133 CONECT 132 356 357 CONECT 133 134 134 135 CONECT 135 136 358 CONECT 136 137 141 359 CONECT 137 138 360 361 CONECT 138 139 140 362 CONECT 139 363 364 365 CONECT 140 366 367 368 CONECT 141 142 142 143 CONECT 143 369 CONECT 144 145 145 146 CONECT 146 147 150 CONECT 147 148 370 371 CONECT 148 149 372 373 CONECT 149 150 374 375 CONECT 150 151 376 CONECT 151 152 152 153 CONECT 153 154 377 CONECT 154 155 378 379 CONECT 155 156 156 157 CONECT 157 380 CONECT 158 159 160 381 CONECT 159 382 383 384 CONECT 160 385 386 387 CONECT 161 162 162 163 CONECT 163 164 388 CONECT 164 165 389 390 CONECT 165 166 166 167 CONECT 167 168 391 CONECT 168 169 170 392 CONECT 169 393 394 395 CONECT 170 171 171 172 CONECT 172 173 396 CONECT 173 174 178 397 CONECT 174 175 398 399 CONECT 175 176 177 400 CONECT 176 401 402 403 CONECT 177 404 405 406 CONECT 178 179 179 180 CONECT 180 181 407 CONECT 181 182 187 408 CONECT 182 183 409 410 CONECT 183 184 411 412 CONECT 184 185 186 186 CONECT 185 413 414 CONECT 187 188 188 189 CONECT 189 190 415 CONECT 190 191 191 193 CONECT 191 192 416 CONECT 192 417 418 419 CONECT 193 194 194 195 CONECT 195 420 CONECT 196 197 198 421 CONECT 197 422 423 424 CONECT 198 199 CONECT 199 200 425 426 CONECT 200 201 204 427 CONECT 201 202 428 CONECT 202 203 203 CONECT 204 205 205 206 CONECT 206 207 429 CONECT 207 208 212 430 CONECT 208 209 431 432 CONECT 209 210 211 211 CONECT 210 433 434 CONECT 212 213 213 214 CONECT 214 435 CONECT 215 216 217 436 CONECT 216 437 438 439 CONECT 217 218 440 441 CONECT 218 442 443 444 CONECT 219 220 220 221 CONECT 221 222 445 CONECT 222 223 228 446 CONECT 223 224 447 448 CONECT 224 225 449 450 CONECT 225 226 451 452 CONECT 226 227 453 454 CONECT 227 455 456 CONECT 228 229 229 230 CONECT 230 457 END SMILES for HMDB0030515 (Subtilin)CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CSC(C)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CSC(C)C(NC(=O)C(NC(=O)C4CSC(C)C(NC(=O)C5CSCC(NC(=O)C(CCCCN)NC(=O)C(N)CC6=CNC7=C6C=CC=C7)C(=O)NC(CCC(O)=O)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)N5)C(=O)N5CCCC5C(=O)NCC(=O)N4)C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(=CC)C(=O)N3)C(C)SCC(NC2=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O INCHI for HMDB0030515 (Subtilin)InChI=1S/C148H227N39O38S5/c1-21-74(13)114(144(220)161-77(16)120(196)169-93(148(224)225)41-30-33-51-151)182-127(203)89(40-29-32-50-150)165-136(212)103-66-228-80(19)117-146(222)180-105(138(214)174-99(59-109(155)190)133(209)179-103)68-229-79(18)116(145(221)175-97(56-72(9)10)134(210)184-117)183-128(204)91(44-47-108(154)189)167-130(206)96(55-71(7)8)172-132(208)98(57-82-35-24-23-25-36-82)173-137(213)104-67-227-78(17)115(142(218)158-61-110(191)159-75(14)119(195)170-94(53-69(3)4)129(205)166-90(43-46-107(153)188)126(202)163-86(22-2)123(199)178-104)185-143(219)113(73(11)12)181-140(216)102-65-230-81(20)118(147(223)187-52-34-42-106(187)141(217)157-62-111(192)162-102)186-139(215)101-64-226-63-100(135(211)168-92(45-48-112(193)194)124(200)160-76(15)121(197)171-95(54-70(5)6)131(207)177-101)176-125(201)88(39-28-31-49-149)164-122(198)85(152)58-83-60-156-87-38-27-26-37-84(83)87/h22-27,35-38,60,69-75,78-81,85,88-106,113-118,156H,15-16,21,28-34,39-59,61-68,149-152H2,1-14,17-20H3,(H2,153,188)(H2,154,189)(H2,155,190)(H,157,217)(H,158,218)(H,159,191)(H,160,200)(H,161,220)(H,162,192)(H,163,202)(H,164,198)(H,165,212)(H,166,205)(H,167,206)(H,168,211)(H,169,196)(H,170,195)(H,171,197)(H,172,208)(H,173,213)(H,174,214)(H,175,221)(H,176,201)(H,177,207)(H,178,199)(H,179,209)(H,180,222)(H,181,216)(H,182,203)(H,183,204)(H,184,210)(H,185,219)(H,186,215)(H,193,194)(H,224,225) 3D Structure for HMDB0030515 (Subtilin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C148H227N39O38S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3320.949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3318.563277545 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-[2-(2-{6-amino-2-[(7-{2-[2-(2-{[21-(2-{[10-(15-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido)-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl]formamido}-3-methylbutanamido)-9-(2-carbamoylethyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-14-(carbamoylmethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl)formamido]hexanamido}-3-methylpentanamido)prop-2-enamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-[2-(2-{6-amino-2-[(7-{2-[2-(2-{[21-(2-{[10-(15-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido)-9-methyl-1,4,11-trioxo-decahydro-2H-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl]formamido}-3-methylbutanamido)-9-(2-carbamoylethyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-14-(carbamoylmethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl)formamido]hexanamido}-3-methylpentanamido)prop-2-enamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 1393-38-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CSC(C)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CSC(C)C(NC(=O)C(NC(=O)C4CSC(C)C(NC(=O)C5CSCC(NC(=O)C(CCCCN)NC(=O)C(N)CC6=CNC7=C6C=CC=C7)C(=O)NC(CCC(O)=O)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)N5)C(=O)N5CCCC5C(=O)NCC(=O)N4)C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(=CC)C(=O)N3)C(C)SCC(NC2=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C148H227N39O38S5/c1-21-74(13)114(144(220)161-77(16)120(196)169-93(148(224)225)41-30-33-51-151)182-127(203)89(40-29-32-50-150)165-136(212)103-66-228-80(19)117-146(222)180-105(138(214)174-99(59-109(155)190)133(209)179-103)68-229-79(18)116(145(221)175-97(56-72(9)10)134(210)184-117)183-128(204)91(44-47-108(154)189)167-130(206)96(55-71(7)8)172-132(208)98(57-82-35-24-23-25-36-82)173-137(213)104-67-227-78(17)115(142(218)158-61-110(191)159-75(14)119(195)170-94(53-69(3)4)129(205)166-90(43-46-107(153)188)126(202)163-86(22-2)123(199)178-104)185-143(219)113(73(11)12)181-140(216)102-65-230-81(20)118(147(223)187-52-34-42-106(187)141(217)157-62-111(192)162-102)186-139(215)101-64-226-63-100(135(211)168-92(45-48-112(193)194)124(200)160-76(15)121(197)171-95(54-70(5)6)131(207)177-101)176-125(201)88(39-28-31-49-149)164-122(198)85(152)58-83-60-156-87-38-27-26-37-84(83)87/h22-27,35-38,60,69-75,78-81,85,88-106,113-118,156H,15-16,21,28-34,39-59,61-68,149-152H2,1-14,17-20H3,(H2,153,188)(H2,154,189)(H2,155,190)(H,157,217)(H,158,218)(H,159,191)(H,160,200)(H,161,220)(H,162,192)(H,163,202)(H,164,198)(H,165,212)(H,166,205)(H,167,206)(H,168,211)(H,169,196)(H,170,195)(H,171,197)(H,172,208)(H,173,213)(H,174,214)(H,175,221)(H,176,201)(H,177,207)(H,178,199)(H,179,209)(H,180,222)(H,181,216)(H,182,203)(H,183,204)(H,184,210)(H,185,219)(H,186,215)(H,193,194)(H,224,225) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WPLOVIFNBMNBPD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB002387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17289818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C12030 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16130064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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