Showing NP-Card for Pediocin AcH (NP0334004)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:37:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-10-11 21:59:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334004 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pediocin AcH | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isolated from Pediococcus acidilacici PAC-10 and 43200 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334004 (Pediocin AcH)
Mrv2104 05252300102D
367375 0 0 1 0 999 V2000
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M END
3D SDF for NP0334004 (Pediocin AcH)
Mrv2104 05252300102D
367375 0 0 1 0 999 V2000
8.8371 3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4859 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7963 4.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8990 2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 4.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7943 1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7132 5.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2532 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9452 6.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0847 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2505 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6440 3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6789 2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3577 7.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 7.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9676 3.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 3.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2224 7.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5326 -3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8649 4.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 -13.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 7.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8250 5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1109 4.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7934 4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5079 1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4080 6.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8298 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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196317 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334004
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(C)(O)C([H])(\N=C(/O)C([H])(C)\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(C)\N=C(/O)C([H])(CCSC)\N=C(/O)C([H])(C)\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(CS)\N=C(\O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(C)\N=C(\O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(CC(O)=O)\N=C(/O)C([H])(\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CS)\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CC1([H])C=NC=N1)\N=C(/O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CS)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(N)CCCCN)C(C)C)C([H])(C)O)C(C)C)C([H])(C)O)C([H])(C)O)C([H])(C)CC)C([H])(C)CC)C(\O)=N\C\C(O)=N\C\C(O)=N\C([H])(CC1([H])C=NC=N1)C(\O)=N\C([H])(CCC(O)=N)C(\O)=N\C\C(O)=N\C([H])(CC(O)=N)C(=O)OC(=O)C([H])(CS)\N=C(/O)C([H])(CCCCN)\N=C(/O)C([H])(N)CC1([H])C=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C196H297N61O60S5/c1-18-92(7)155(190(310)242-130(65-142(206)269)181(301)241-129(64-141(205)268)171(291)215-75-145(272)224-94(9)161(281)233-121(50-55-322-17)174(294)225-95(10)162(282)236-125(59-105-69-212-116-36-23-21-33-112(105)116)177(297)227-97(12)163(283)254-157(98(13)260)187(307)220-73-144(271)213-74-146(273)230-126(61-107-71-209-88-222-107)179(299)235-120(48-49-139(203)266)167(287)214-79-150(277)232-132(66-143(207)270)195(315)317-196(316)138(86-321)249-176(296)119(39-27-31-54-200)234-166(286)114(202)60-106-70-208-87-221-106)253-191(311)156(93(8)19-2)252-186(306)137(85-320)248-193(313)159(100(15)262)257-194(314)160(101(16)263)255-164(284)96(11)226-173(293)117(37-25-29-52-198)228-147(274)76-217-169(289)124(58-104-68-211-115-35-22-20-32-111(104)115)239-182(302)131(67-152(279)280)243-188(308)154(91(5)6)251-184(304)134(82-259)245-185(305)136(84-319)246-183(303)133(81-258)244-180(300)127(62-108-72-210-89-223-108)240-175(295)118(38-26-30-53-199)229-148(275)77-219-172(292)135(83-318)247-192(312)158(99(14)261)256-189(309)153(90(3)4)250-151(278)80-218-170(290)128(63-140(204)267)231-149(276)78-216-168(288)122(56-102-40-44-109(264)45-41-102)238-178(298)123(57-103-42-46-110(265)47-43-103)237-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,106-108,113-114,117-138,153-160,211-212,258-265,318-321H,18-19,24-31,34,37-39,48-67,73-86,197-202H2,1-17H3,(H2,203,266)(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H,213,271)(H,214,287)(H,215,291)(H,216,288)(H,217,289)(H,218,290)(H,219,292)(H,220,307)(H,224,272)(H,225,294)(H,226,293)(H,227,297)(H,228,274)(H,229,275)(H,230,273)(H,231,276)(H,232,277)(H,233,281)(H,234,286)(H,235,299)(H,236,282)(H,237,285)(H,238,298)(H,239,302)(H,240,295)(H,241,301)(H,242,310)(H,243,308)(H,244,300)(H,245,305)(H,246,303)(H,247,312)(H,248,313)(H,249,296)(H,250,278)(H,251,304)(H,252,306)(H,253,311)(H,254,283)(H,255,284)(H,256,309)(H,257,314)(H,279,280)
> <INCHI_KEY>
FLTWKHKMXZLDNR-UHFFFAOYSA-N
> <FORMULA>
C196H297N61O60S5
> <MOLECULAR_WEIGHT>
4628.2
> <EXACT_MASS>
4625.066781877
> <JCHEM_ACCEPTOR_COUNT>
118
> <JCHEM_ATOM_COUNT>
619
> <JCHEM_AVERAGE_POLARIZABILITY>
480.31102503217744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
73
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_LOGP>
5.773165685666659
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
2.7472515678128215
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.375802236520548
> <JCHEM_POLAR_SURFACE_AREA>
2093.550000000002
> <JCHEM_REFRACTIVITY>
1220.3926999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
150
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334004 (Pediocin AcH)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 16.496 6.692 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 27.040 4.450 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.286 7.567 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.478 4.907 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.790 5.186 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.582 3.690 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.557 8.981 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 25.749 2.721 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.531 10.261 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.881 9.736 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.406 4.686 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.882 2.806 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.214 -1.814 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.831 12.667 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.425 -0.447 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 21.001 7.658 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.549 16.666 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.002 6.372 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 25.534 4.771 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.868 13.572 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.176 2.705 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.363 13.202 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.206 3.849 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.461 -5.071 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.006 5.850 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.462 6.571 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.551 -23.374 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 29.997 -4.960 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.678 7.235 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.790 5.186 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.551 -24.914 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.800 12.462 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.669 3.025 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.597 -3.796 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.790 11.723 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.730 5.314 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.870 4.575 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.598 7.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.218 -22.604 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.014 5.018 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.414 3.853 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.886 2.910 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.078 0.250 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 20.686 6.403 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 23.086 5.239 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.422 3.021 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 29.614 0.361 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.552 -7.204 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 22.552 -8.744 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.882 13.586 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.861 -6.235 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.814 8.510 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.654 3.911 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.885 -25.684 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.215 14.356 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 20.206 2.357 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 25.678 1.414 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.879 9.564 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.547 4.346 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.552 -21.064 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 21.219 -1.814 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.887 14.553 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 13.581 -2.132 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 20.696 15.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 23.630 10.629 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.551 -14.134 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 3.407 10.507 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 11.407 8.497 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.052 6.648 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 25.293 -20.920 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 23.959 -1.957 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.416 13.486 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.883 -2.584 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 15.884 -1.814 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 15.623 13.695 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.262 4.243 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 8.206 8.178 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 18.189 -1.800 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 18.551 -9.514 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 13.198 3.189 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.585 15.496 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.218 6.018 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 10.223 12.335 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.137 11.228 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 17.924 2.298 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 13.217 -18.754 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.553 -18.442 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 24.220 -4.436 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 7.732 15.602 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 17.614 6.182 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 2.254 5.075 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 19.033 7.516 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 24.503 3.626 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 12.055 11.726 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.214 8.966 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 16.270 3.411 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 6.548 2.036 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 6.548 -2.584 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 15.695 11.392 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 23.949 1.017 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.477 6.193 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 20.878 3.743 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 27.214 1.525 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 10.415 9.675 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 1.213 5.116 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 23.886 -20.294 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 22.552 -2.584 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 5.423 14.663 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 22.222 6.514 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 30.286 1.746 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.228 10.982 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.193 4.490 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 26.061 -3.907 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 21.219 -20.294 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 12.723 10.613 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -1.224 5.634 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 13.198 3.189 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 4.271 9.232 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 17.218 -21.064 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 21.219 -6.434 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 7.882 12.046 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 21.070 1.082 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 25.006 0.029 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 8.206 8.178 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 3.881 5.116 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 19.885 -2.584 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 3.215 13.167 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 14.253 -0.746 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 19.666 14.199 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 22.124 10.949 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 4.271 9.232 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 17.218 -13.364 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -0.721 14.221 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -2.546 7.404 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 11.087 11.060 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -3.601 11.339 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 19.892 1.516 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 14.550 -17.984 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 23.886 -9.514 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 14.445 -3.406 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 20.220 16.808 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 24.661 11.774 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 19.885 -13.364 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 13.217 -1.814 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 14.592 12.550 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 17.218 -2.584 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 10.798 4.354 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 6.670 8.068 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 16.653 -1.910 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 18.551 -11.054 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 13.870 4.575 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 1.871 10.396 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 16.078 6.071 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 1.390 6.350 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 20.539 7.196 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 22.997 3.946 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 7.882 -1.814 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 15.023 10.007 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 22.443 1.337 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 20.446 5.049 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 10.549 12.046 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 5.214 7.426 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 6.548 0.496 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 17.806 3.521 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 25.197 -2.632 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 19.885 -21.064 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 19.885 -7.204 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 20.397 -0.303 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 9.070 6.903 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 13.390 0.529 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 18.160 14.519 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 10.415 9.675 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 14.062 1.914 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 6.548 11.276 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 3.407 10.507 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 15.884 -20.294 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 5.214 4.346 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 23.469 -0.082 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 19.885 -4.124 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 1.679 13.057 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 21.648 12.414 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 5.807 9.343 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 -1.393 12.835 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 -1.010 7.514 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 -2.737 10.064 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 20.922 2.660 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 9.215 -2.584 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 2.062 7.736 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 15.214 7.346 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 21.569 8.340 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 22.521 5.411 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 13.487 9.896 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 21.412 0.193 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 20.460 3.122 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 15.884 -14.134 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 14.550 -16.444 0.000 0.00 0.00 C+0 HETATM 197 N UNK 0 32.397 -6.124 0.000 0.00 0.00 N+0 HETATM 198 N UNK 0 11.278 8.400 0.000 0.00 0.00 N+0 HETATM 199 N UNK 0 3.982 2.525 0.000 0.00 0.00 N+0 HETATM 200 N UNK 0 19.885 -27.224 0.000 0.00 0.00 N+0 HETATM 201 N UNK 0 25.389 -5.292 0.000 0.00 0.00 N+0 HETATM 202 N UNK 0 21.219 -18.754 0.000 0.00 0.00 N+0 HETATM 203 N UNK 0 25.220 -8.744 0.000 0.00 0.00 N+0 HETATM 204 N UNK 0 15.981 -3.296 0.000 0.00 0.00 N+0 HETATM 205 N UNK 0 21.251 17.952 0.000 0.00 0.00 N+0 HETATM 206 N UNK 0 24.185 13.238 0.000 0.00 0.00 N+0 HETATM 207 N UNK 0 21.219 -14.134 0.000 0.00 0.00 N+0 HETATM 208 N UNK 0 26.323 -19.776 0.000 0.00 0.00 N+0 HETATM 209 N UNK 0 24.990 -3.102 0.000 0.00 0.00 N+0 HETATM 210 N UNK 0 7.842 14.066 0.000 0.00 0.00 N+0 HETATM 211 N UNK 0 12.834 9.077 0.000 0.00 0.00 N+0 HETATM 212 N UNK 0 -0.454 6.968 0.000 0.00 0.00 N+0 HETATM 213 N UNK 0 14.550 -2.584 0.000 0.00 0.00 N+0 HETATM 214 N UNK 0 19.885 -8.744 0.000 0.00 0.00 N+0 HETATM 215 N UNK 0 17.129 13.375 0.000 0.00 0.00 N+0 HETATM 216 N UNK 0 18.861 -0.414 0.000 0.00 0.00 N+0 HETATM 217 N UNK 0 8.398 5.518 0.000 0.00 0.00 N+0 HETATM 218 N UNK 0 14.062 1.914 0.000 0.00 0.00 N+0 HETATM 219 N UNK 0 8.879 9.564 0.000 0.00 0.00 N+0 HETATM 220 N UNK 0 10.549 -1.814 0.000 0.00 0.00 N+0 HETATM 221 N UNK 0 24.047 -18.762 0.000 0.00 0.00 N+0 HETATM 222 N UNK 0 22.713 -4.115 0.000 0.00 0.00 N+0 HETATM 223 N UNK 0 6.237 15.971 0.000 0.00 0.00 N+0 HETATM 224 N UNK 0 13.086 12.870 0.000 0.00 0.00 N+0 HETATM 225 N UNK 0 6.548 9.736 0.000 0.00 0.00 N+0 HETATM 226 N UNK 0 15.598 2.025 0.000 0.00 0.00 N+0 HETATM 227 N UNK 0 5.214 2.806 0.000 0.00 0.00 N+0 HETATM 228 N UNK 0 11.662 3.079 0.000 0.00 0.00 N+0 HETATM 229 N UNK 0 5.807 9.343 0.000 0.00 0.00 N+0 HETATM 230 N UNK 0 18.551 -1.814 0.000 0.00 0.00 N+0 HETATM 231 N UNK 0 15.789 -0.635 0.000 0.00 0.00 N+0 HETATM 232 N UNK 0 17.218 -11.824 0.000 0.00 0.00 N+0 HETATM 233 N UNK 0 9.215 11.276 0.000 0.00 0.00 N+0 HETATM 234 N UNK 0 18.551 -20.294 0.000 0.00 0.00 N+0 HETATM 235 N UNK 0 21.219 -4.894 0.000 0.00 0.00 N+0 HETATM 236 N UNK 0 3.881 6.656 0.000 0.00 0.00 N+0 HETATM 237 N UNK 0 25.869 -1.246 0.000 0.00 0.00 N+0 HETATM 238 N UNK 0 22.606 1.193 0.000 0.00 0.00 N+0 HETATM 239 N UNK 0 6.670 8.068 0.000 0.00 0.00 N+0 HETATM 240 N UNK 0 4.079 11.892 0.000 0.00 0.00 N+0 HETATM 241 N UNK 0 20.142 12.734 0.000 0.00 0.00 N+0 HETATM 242 N UNK 0 21.094 9.805 0.000 0.00 0.00 N+0 HETATM 243 N UNK 0 3.598 7.846 0.000 0.00 0.00 N+0 HETATM 244 N UNK 0 0.815 14.331 0.000 0.00 0.00 N+0 HETATM 245 N UNK 0 -3.410 8.679 0.000 0.00 0.00 N+0 HETATM 246 N UNK 0 -2.929 12.725 0.000 0.00 0.00 N+0 HETATM 247 N UNK 0 12.623 11.171 0.000 0.00 0.00 N+0 HETATM 248 N UNK 0 19.906 0.513 0.000 0.00 0.00 N+0 HETATM 249 N UNK 0 15.884 -18.754 0.000 0.00 0.00 N+0 HETATM 250 N UNK 0 15.406 4.686 0.000 0.00 0.00 N+0 HETATM 251 N UNK 0 -0.146 6.239 0.000 0.00 0.00 N+0 HETATM 252 N UNK 0 22.429 2.340 0.000 0.00 0.00 N+0 HETATM 253 N UNK 0 21.015 5.731 0.000 0.00 0.00 N+0 HETATM 254 N UNK 0 7.882 -0.274 0.000 0.00 0.00 N+0 HETATM 255 N UNK 0 18.478 4.907 0.000 0.00 0.00 N+0 HETATM 256 N UNK 0 15.887 8.732 0.000 0.00 0.00 N+0 HETATM 257 N UNK 0 21.967 2.802 0.000 0.00 0.00 N+0 HETATM 258 O UNK 0 -0.913 16.881 0.000 0.00 0.00 O+0 HETATM 259 O UNK 0 -4.754 5.907 0.000 0.00 0.00 O+0 HETATM 260 O UNK 0 6.548 -4.124 0.000 0.00 0.00 O+0 HETATM 261 O UNK 0 17.231 11.503 0.000 0.00 0.00 O+0 HETATM 262 O UNK 0 24.979 2.162 0.000 0.00 0.00 O+0 HETATM 263 O UNK 0 22.983 5.873 0.000 0.00 0.00 O+0 HETATM 264 O UNK 0 22.894 7.899 0.000 0.00 0.00 O+0 HETATM 265 O UNK 0 31.822 1.857 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 23.886 -11.054 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 13.773 -4.792 0.000 0.00 0.00 O+0 HETATM 268 O UNK 0 18.714 17.128 0.000 0.00 0.00 O+0 HETATM 269 O UNK 0 26.167 11.453 0.000 0.00 0.00 O+0 HETATM 270 O UNK 0 19.885 -11.824 0.000 0.00 0.00 O+0 HETATM 271 O UNK 0 13.217 -0.274 0.000 0.00 0.00 O+0 HETATM 272 O UNK 0 15.068 11.086 0.000 0.00 0.00 O+0 HETATM 273 O UNK 0 17.218 -4.124 0.000 0.00 0.00 O+0 HETATM 274 O UNK 0 11.470 5.739 0.000 0.00 0.00 O+0 HETATM 275 O UNK 0 5.998 6.682 0.000 0.00 0.00 O+0 HETATM 276 O UNK 0 15.981 -3.296 0.000 0.00 0.00 O+0 HETATM 277 O UNK 0 20.083 -10.893 0.000 0.00 0.00 O+0 HETATM 278 O UNK 0 13.006 5.850 0.000 0.00 0.00 O+0 HETATM 279 O UNK 0 1.199 9.011 0.000 0.00 0.00 O+0 HETATM 280 O UNK 0 1.007 11.671 0.000 0.00 0.00 O+0 HETATM 281 O UNK 0 10.073 13.511 0.000 0.00 0.00 O+0 HETATM 282 O UNK 0 6.548 6.656 0.000 0.00 0.00 O+0 HETATM 283 O UNK 0 5.214 -0.274 0.000 0.00 0.00 O+0 HETATM 284 O UNK 0 18.670 2.246 0.000 0.00 0.00 O+0 HETATM 285 O UNK 0 23.661 -2.742 0.000 0.00 0.00 O+0 HETATM 286 O UNK 0 19.885 -22.604 0.000 0.00 0.00 O+0 HETATM 287 O UNK 0 18.551 -6.434 0.000 0.00 0.00 O+0 HETATM 288 O UNK 0 21.261 -1.578 0.000 0.00 0.00 O+0 HETATM 289 O UNK 0 10.606 7.014 0.000 0.00 0.00 O+0 HETATM 290 O UNK 0 11.854 0.418 0.000 0.00 0.00 O+0 HETATM 291 O UNK 0 17.684 15.984 0.000 0.00 0.00 O+0 HETATM 292 O UNK 0 11.278 8.400 0.000 0.00 0.00 O+0 HETATM 293 O UNK 0 13.390 0.529 0.000 0.00 0.00 O+0 HETATM 294 O UNK 0 5.214 12.046 0.000 0.00 0.00 O+0 HETATM 295 O UNK 0 1.871 10.396 0.000 0.00 0.00 O+0 HETATM 296 O UNK 0 14.550 -21.064 0.000 0.00 0.00 O+0 HETATM 297 O UNK 0 6.548 5.116 0.000 0.00 0.00 O+0 HETATM 298 O UNK 0 22.797 -1.468 0.000 0.00 0.00 O+0 HETATM 299 O UNK 0 18.551 -4.894 0.000 0.00 0.00 O+0 HETATM 300 O UNK 0 1.007 11.671 0.000 0.00 0.00 O+0 HETATM 301 O UNK 0 22.679 13.558 0.000 0.00 0.00 O+0 HETATM 302 O UNK 0 6.479 10.728 0.000 0.00 0.00 O+0 HETATM 303 O UNK 0 -0.529 11.560 0.000 0.00 0.00 O+0 HETATM 304 O UNK 0 -0.338 8.900 0.000 0.00 0.00 O+0 HETATM 305 O UNK 0 -1.201 10.175 0.000 0.00 0.00 O+0 HETATM 306 O UNK 0 19.984 4.587 0.000 0.00 0.00 O+0 HETATM 307 O UNK 0 9.215 -4.124 0.000 0.00 0.00 O+0 HETATM 308 O UNK 0 1.199 9.011 0.000 0.00 0.00 O+0 HETATM 309 O UNK 0 13.678 7.235 0.000 0.00 0.00 O+0 HETATM 310 O UNK 0 23.076 8.020 0.000 0.00 0.00 O+0 HETATM 311 O UNK 0 23.552 6.555 0.000 0.00 0.00 O+0 HETATM 312 O UNK 0 12.814 8.510 0.000 0.00 0.00 O+0 HETATM 313 O UNK 0 21.888 -1.272 0.000 0.00 0.00 O+0 HETATM 314 O UNK 0 19.430 1.978 0.000 0.00 0.00 O+0 HETATM 315 O UNK 0 14.550 -13.364 0.000 0.00 0.00 O+0 HETATM 316 O UNK 0 13.217 -15.674 0.000 0.00 0.00 O+0 HETATM 317 O UNK 0 15.884 -15.674 0.000 0.00 0.00 O+0 HETATM 318 S UNK 0 10.895 13.721 0.000 0.00 0.00 S+0 HETATM 319 S UNK 0 -6.001 12.503 0.000 0.00 0.00 S+0 HETATM 320 S UNK 0 16.893 1.153 0.000 0.00 0.00 S+0 HETATM 321 S UNK 0 13.217 -20.294 0.000 0.00 0.00 S+0 HETATM 322 S UNK 0 9.215 15.896 0.000 0.00 0.00 S+0 HETATM 323 H UNK 0 20.063 8.660 0.000 0.00 0.00 H+0 HETATM 324 H UNK 0 23.473 2.482 0.000 0.00 0.00 H+0 HETATM 325 H UNK 0 11.820 13.248 0.000 0.00 0.00 H+0 HETATM 326 H UNK 0 3.987 8.036 0.000 0.00 0.00 H+0 HETATM 327 H UNK 0 16.942 4.796 0.000 0.00 0.00 H+0 HETATM 328 H UNK 0 7.882 1.266 0.000 0.00 0.00 H+0 HETATM 329 H UNK 0 6.548 -1.044 0.000 0.00 0.00 H+0 HETATM 330 H UNK 0 16.367 12.778 0.000 0.00 0.00 H+0 HETATM 331 H UNK 0 22.804 2.048 0.000 0.00 0.00 H+0 HETATM 332 H UNK 0 23.009 6.344 0.000 0.00 0.00 H+0 HETATM 333 H UNK 0 23.967 -21.832 0.000 0.00 0.00 H+0 HETATM 334 H UNK 0 21.261 -3.423 0.000 0.00 0.00 H+0 HETATM 335 H UNK 0 4.824 13.245 0.000 0.00 0.00 H+0 HETATM 336 H UNK 0 26.733 -2.521 0.000 0.00 0.00 H+0 HETATM 337 H UNK 0 21.219 -21.834 0.000 0.00 0.00 H+0 HETATM 338 H UNK 0 14.734 3.300 0.000 0.00 0.00 H+0 HETATM 339 H UNK 0 3.754 7.781 0.000 0.00 0.00 H+0 HETATM 340 H UNK 0 15.884 -21.834 0.000 0.00 0.00 H+0 HETATM 341 H UNK 0 21.219 -7.974 0.000 0.00 0.00 H+0 HETATM 342 H UNK 0 6.548 12.816 0.000 0.00 0.00 H+0 HETATM 343 H UNK 0 21.998 2.311 0.000 0.00 0.00 H+0 HETATM 344 H UNK 0 26.542 0.139 0.000 0.00 0.00 H+0 HETATM 345 H UNK 0 7.343 9.453 0.000 0.00 0.00 H+0 HETATM 346 H UNK 0 5.336 5.620 0.000 0.00 0.00 H+0 HETATM 347 H UNK 0 18.551 -3.354 0.000 0.00 0.00 H+0 HETATM 348 H UNK 0 2.351 14.442 0.000 0.00 0.00 H+0 HETATM 349 H UNK 0 15.117 -2.021 0.000 0.00 0.00 H+0 HETATM 350 H UNK 0 19.190 15.663 0.000 0.00 0.00 H+0 HETATM 351 H UNK 0 23.154 12.094 0.000 0.00 0.00 H+0 HETATM 352 H UNK 0 2.739 9.073 0.000 0.00 0.00 H+0 HETATM 353 H UNK 0 17.218 -14.904 0.000 0.00 0.00 H+0 HETATM 354 H UNK 0 -2.257 14.110 0.000 0.00 0.00 H+0 HETATM 355 H UNK 0 -1.682 6.129 0.000 0.00 0.00 H+0 HETATM 356 H UNK 0 9.551 10.949 0.000 0.00 0.00 H+0 HETATM 357 H UNK 0 -4.273 9.953 0.000 0.00 0.00 H+0 HETATM 358 H UNK 0 18.624 0.642 0.000 0.00 0.00 H+0 HETATM 359 H UNK 0 13.217 -17.214 0.000 0.00 0.00 H+0 HETATM 360 H UNK 0 14.542 5.961 0.000 0.00 0.00 H+0 HETATM 361 H UNK 0 2.926 6.461 0.000 0.00 0.00 H+0 HETATM 362 H UNK 0 19.436 6.121 0.000 0.00 0.00 H+0 HETATM 363 H UNK 0 24.227 4.874 0.000 0.00 0.00 H+0 HETATM 364 H UNK 0 7.882 -3.354 0.000 0.00 0.00 H+0 HETATM 365 H UNK 0 16.559 10.117 0.000 0.00 0.00 H+0 HETATM 366 H UNK 0 23.818 0.644 0.000 0.00 0.00 H+0 HETATM 367 H UNK 0 21.954 4.732 0.000 0.00 0.00 H+0 CONECT 1 18 CONECT 2 19 CONECT 3 90 CONECT 4 90 CONECT 5 91 CONECT 6 91 CONECT 7 92 CONECT 8 93 CONECT 9 94 CONECT 10 95 CONECT 11 96 CONECT 12 97 CONECT 13 98 CONECT 14 99 CONECT 15 100 CONECT 16 101 CONECT 17 322 CONECT 18 1 92 CONECT 19 2 93 CONECT 20 22 32 CONECT 21 23 33 CONECT 22 20 35 CONECT 23 21 36 CONECT 24 28 34 CONECT 25 29 37 CONECT 26 30 38 CONECT 27 31 39 CONECT 28 24 51 CONECT 29 25 52 CONECT 30 26 53 CONECT 31 27 54 CONECT 32 20 111 CONECT 33 21 112 CONECT 34 24 113 CONECT 35 22 115 CONECT 36 23 116 CONECT 37 25 117 CONECT 38 26 118 CONECT 39 27 119 CONECT 40 44 102 CONECT 41 45 102 CONECT 42 46 103 CONECT 43 47 103 CONECT 44 40 109 CONECT 45 41 109 CONECT 46 42 110 CONECT 47 43 110 CONECT 48 49 120 CONECT 49 48 139 CONECT 50 55 121 CONECT 51 28 197 CONECT 52 29 198 CONECT 53 30 199 CONECT 54 31 200 CONECT 55 50 322 CONECT 56 102 122 CONECT 57 103 123 CONECT 58 104 124 CONECT 59 105 125 CONECT 60 106 114 CONECT 61 107 126 CONECT 62 108 127 CONECT 63 128 140 CONECT 64 129 141 CONECT 65 130 142 CONECT 66 132 143 CONECT 67 131 152 CONECT 68 104 211 CONECT 69 105 212 CONECT 70 106 208 CONECT 71 107 209 CONECT 72 108 210 CONECT 73 144 220 CONECT 74 146 213 CONECT 75 145 215 CONECT 76 147 217 CONECT 77 148 219 CONECT 78 149 216 CONECT 79 150 214 CONECT 80 151 218 CONECT 81 133 258 CONECT 82 134 259 CONECT 83 135 318 CONECT 84 136 319 CONECT 85 137 320 CONECT 86 138 321 CONECT 87 208 221 CONECT 88 209 222 CONECT 89 210 223 CONECT 90 3 4 153 CONECT 91 5 6 154 CONECT 92 7 18 323 155 CONECT 93 8 19 324 156 CONECT 94 9 325 161 224 CONECT 95 10 326 162 225 CONECT 96 11 327 164 226 CONECT 97 12 328 163 227 CONECT 98 13 329 157 260 CONECT 99 14 330 158 261 CONECT 100 15 331 159 262 CONECT 101 16 332 160 263 CONECT 102 40 41 56 CONECT 103 42 43 57 CONECT 104 58 68 111 CONECT 105 59 69 112 CONECT 106 60 70 333 221 CONECT 107 61 71 334 222 CONECT 108 62 72 335 223 CONECT 109 44 45 264 CONECT 110 46 47 265 CONECT 111 32 104 115 CONECT 112 33 105 116 CONECT 113 34 336 165 201 CONECT 114 60 337 166 202 CONECT 115 35 111 211 CONECT 116 36 112 212 CONECT 117 37 338 173 228 CONECT 118 38 339 175 229 CONECT 119 39 340 176 234 CONECT 120 48 341 167 235 CONECT 121 50 342 174 233 CONECT 122 56 343 168 238 CONECT 123 57 344 178 237 CONECT 124 58 345 169 239 CONECT 125 59 346 177 236 CONECT 126 61 347 179 230 CONECT 127 62 348 180 240 CONECT 128 63 349 170 231 CONECT 129 64 350 171 241 CONECT 130 65 351 181 242 CONECT 131 67 352 182 243 CONECT 132 66 353 195 232 CONECT 133 81 354 183 244 CONECT 134 82 355 184 245 CONECT 135 83 356 172 247 CONECT 136 84 357 185 246 CONECT 137 85 358 186 248 CONECT 138 86 359 196 249 CONECT 139 49 203 266 CONECT 140 63 204 267 CONECT 141 64 205 268 CONECT 142 65 206 269 CONECT 143 66 207 270 CONECT 144 73 213 271 CONECT 145 75 224 272 CONECT 146 74 230 273 CONECT 147 76 228 274 CONECT 148 77 229 275 CONECT 149 78 231 276 CONECT 150 79 232 277 CONECT 151 80 250 278 CONECT 152 67 279 280 CONECT 153 90 360 189 250 CONECT 154 91 361 188 251 CONECT 155 92 362 190 253 CONECT 156 93 363 191 252 CONECT 157 98 364 187 254 CONECT 158 99 365 192 256 CONECT 159 100 366 193 257 CONECT 160 101 367 194 255 CONECT 161 94 233 281 CONECT 162 95 236 282 CONECT 163 97 254 283 CONECT 164 96 255 284 CONECT 165 113 237 285 CONECT 166 114 234 286 CONECT 167 120 214 287 CONECT 168 122 216 288 CONECT 169 124 217 289 CONECT 170 128 218 290 CONECT 171 129 215 291 CONECT 172 135 219 292 CONECT 173 117 226 293 CONECT 174 121 225 294 CONECT 175 118 240 295 CONECT 176 119 249 296 CONECT 177 125 227 297 CONECT 178 123 238 298 CONECT 179 126 235 299 CONECT 180 127 244 300 CONECT 181 130 241 301 CONECT 182 131 239 302 CONECT 183 133 246 303 CONECT 184 134 251 304 CONECT 185 136 245 305 CONECT 186 137 252 306 CONECT 187 157 220 307 CONECT 188 154 243 308 CONECT 189 153 256 309 CONECT 190 155 242 310 CONECT 191 156 253 311 CONECT 192 158 247 312 CONECT 193 159 248 313 CONECT 194 160 257 314 CONECT 195 132 315 317 CONECT 196 138 316 317 CONECT 197 51 CONECT 198 52 CONECT 199 53 CONECT 200 54 CONECT 201 113 CONECT 202 114 CONECT 203 139 CONECT 204 140 CONECT 205 141 CONECT 206 142 CONECT 207 143 CONECT 208 70 87 CONECT 209 71 88 CONECT 210 72 89 CONECT 211 68 115 CONECT 212 69 116 CONECT 213 74 144 CONECT 214 79 167 CONECT 215 75 171 CONECT 216 78 168 CONECT 217 76 169 CONECT 218 80 170 CONECT 219 77 172 CONECT 220 73 187 CONECT 221 87 106 CONECT 222 88 107 CONECT 223 89 108 CONECT 224 94 145 CONECT 225 95 174 CONECT 226 96 173 CONECT 227 97 177 CONECT 228 117 147 CONECT 229 118 148 CONECT 230 126 146 CONECT 231 128 149 CONECT 232 132 150 CONECT 233 121 161 CONECT 234 119 166 CONECT 235 120 179 CONECT 236 125 162 CONECT 237 123 165 CONECT 238 122 178 CONECT 239 124 182 CONECT 240 127 175 CONECT 241 129 181 CONECT 242 130 190 CONECT 243 131 188 CONECT 244 133 180 CONECT 245 134 185 CONECT 246 136 183 CONECT 247 135 192 CONECT 248 137 193 CONECT 249 138 176 CONECT 250 151 153 CONECT 251 154 184 CONECT 252 156 186 CONECT 253 155 191 CONECT 254 157 163 CONECT 255 160 164 CONECT 256 158 189 CONECT 257 159 194 CONECT 258 81 CONECT 259 82 CONECT 260 98 CONECT 261 99 CONECT 262 100 CONECT 263 101 CONECT 264 109 CONECT 265 110 CONECT 266 139 CONECT 267 140 CONECT 268 141 CONECT 269 142 CONECT 270 143 CONECT 271 144 CONECT 272 145 CONECT 273 146 CONECT 274 147 CONECT 275 148 CONECT 276 149 CONECT 277 150 CONECT 278 151 CONECT 279 152 CONECT 280 152 CONECT 281 161 CONECT 282 162 CONECT 283 163 CONECT 284 164 CONECT 285 165 CONECT 286 166 CONECT 287 167 CONECT 288 168 CONECT 289 169 CONECT 290 170 CONECT 291 171 CONECT 292 172 CONECT 293 173 CONECT 294 174 CONECT 295 175 CONECT 296 176 CONECT 297 177 CONECT 298 178 CONECT 299 179 CONECT 300 180 CONECT 301 181 CONECT 302 182 CONECT 303 183 CONECT 304 184 CONECT 305 185 CONECT 306 186 CONECT 307 187 CONECT 308 188 CONECT 309 189 CONECT 310 190 CONECT 311 191 CONECT 312 192 CONECT 313 193 CONECT 314 194 CONECT 315 195 CONECT 316 196 CONECT 317 195 196 CONECT 318 83 CONECT 319 84 CONECT 320 85 CONECT 321 86 CONECT 322 17 55 CONECT 323 92 CONECT 324 93 CONECT 325 94 CONECT 326 95 CONECT 327 96 CONECT 328 97 CONECT 329 98 CONECT 330 99 CONECT 331 100 CONECT 332 101 CONECT 333 106 CONECT 334 107 CONECT 335 108 CONECT 336 113 CONECT 337 114 CONECT 338 117 CONECT 339 118 CONECT 340 119 CONECT 341 120 CONECT 342 121 CONECT 343 122 CONECT 344 123 CONECT 345 124 CONECT 346 125 CONECT 347 126 CONECT 348 127 CONECT 349 128 CONECT 350 129 CONECT 351 130 CONECT 352 131 CONECT 353 132 CONECT 354 133 CONECT 355 134 CONECT 356 135 CONECT 357 136 CONECT 358 137 CONECT 359 138 CONECT 360 153 CONECT 361 154 CONECT 362 155 CONECT 363 156 CONECT 364 157 CONECT 365 158 CONECT 366 159 CONECT 367 160 MASTER 0 0 0 0 0 0 0 0 367 0 750 0 END SMILES for NP0334004 (Pediocin AcH)[H]C(C)(O)C([H])(\N=C(/O)C([H])(C)\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(C)\N=C(/O)C([H])(CCSC)\N=C(/O)C([H])(C)\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(CS)\N=C(\O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(C)\N=C(\O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(CC(O)=O)\N=C(/O)C([H])(\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CS)\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CC1([H])C=NC=N1)\N=C(/O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CS)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(N)CCCCN)C(C)C)C([H])(C)O)C(C)C)C([H])(C)O)C([H])(C)O)C([H])(C)CC)C([H])(C)CC)C(\O)=N\C\C(O)=N\C\C(O)=N\C([H])(CC1([H])C=NC=N1)C(\O)=N\C([H])(CCC(O)=N)C(\O)=N\C\C(O)=N\C([H])(CC(O)=N)C(=O)OC(=O)C([H])(CS)\N=C(/O)C([H])(CCCCN)\N=C(/O)C([H])(N)CC1([H])C=NC=N1 INCHI for NP0334004 (Pediocin AcH)InChI=1S/C196H297N61O60S5/c1-18-92(7)155(190(310)242-130(65-142(206)269)181(301)241-129(64-141(205)268)171(291)215-75-145(272)224-94(9)161(281)233-121(50-55-322-17)174(294)225-95(10)162(282)236-125(59-105-69-212-116-36-23-21-33-112(105)116)177(297)227-97(12)163(283)254-157(98(13)260)187(307)220-73-144(271)213-74-146(273)230-126(61-107-71-209-88-222-107)179(299)235-120(48-49-139(203)266)167(287)214-79-150(277)232-132(66-143(207)270)195(315)317-196(316)138(86-321)249-176(296)119(39-27-31-54-200)234-166(286)114(202)60-106-70-208-87-221-106)253-191(311)156(93(8)19-2)252-186(306)137(85-320)248-193(313)159(100(15)262)257-194(314)160(101(16)263)255-164(284)96(11)226-173(293)117(37-25-29-52-198)228-147(274)76-217-169(289)124(58-104-68-211-115-35-22-20-32-111(104)115)239-182(302)131(67-152(279)280)243-188(308)154(91(5)6)251-184(304)134(82-259)245-185(305)136(84-319)246-183(303)133(81-258)244-180(300)127(62-108-72-210-89-223-108)240-175(295)118(38-26-30-53-199)229-148(275)77-219-172(292)135(83-318)247-192(312)158(99(14)261)256-189(309)153(90(3)4)250-151(278)80-218-170(290)128(63-140(204)267)231-149(276)78-216-168(288)122(56-102-40-44-109(264)45-41-102)238-178(298)123(57-103-42-46-110(265)47-43-103)237-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,106-108,113-114,117-138,153-160,211-212,258-265,318-321H,18-19,24-31,34,37-39,48-67,73-86,197-202H2,1-17H3,(H2,203,266)(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H,213,271)(H,214,287)(H,215,291)(H,216,288)(H,217,289)(H,218,290)(H,219,292)(H,220,307)(H,224,272)(H,225,294)(H,226,293)(H,227,297)(H,228,274)(H,229,275)(H,230,273)(H,231,276)(H,232,277)(H,233,281)(H,234,286)(H,235,299)(H,236,282)(H,237,285)(H,238,298)(H,239,302)(H,240,295)(H,241,301)(H,242,310)(H,243,308)(H,244,300)(H,245,305)(H,246,303)(H,247,312)(H,248,313)(H,249,296)(H,250,278)(H,251,304)(H,252,306)(H,253,311)(H,254,283)(H,255,284)(H,256,309)(H,257,314)(H,279,280) 3D Structure for NP0334004 (Pediocin AcH) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C196H297N61O60S5 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 4628.2000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 4625.06678 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)(O)C([H])(\N=C(/O)C([H])(C)\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(C)\N=C(/O)C([H])(CCSC)\N=C(/O)C([H])(C)\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(CS)\N=C(\O)C([H])(\N=C(/O)C([H])(\N=C(/O)C([H])(C)\N=C(\O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CC1=CNC2=CC=CC=C12)\N=C(/O)C([H])(CC(O)=O)\N=C(/O)C([H])(\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CS)\N=C(/O)C([H])(CO)\N=C(/O)C([H])(CC1([H])C=NC=N1)\N=C(/O)C([H])(CCCCN)\N=C(/O)C\N=C(/O)C([H])(CS)\N=C(/O)C([H])(\N=C(/O)C([H])(\N=C(/O)C\N=C(/O)C([H])(CC(O)=N)\N=C(/O)C\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(CC1=CC=C(O)C=C1)\N=C(/O)C([H])(N)CCCCN)C(C)C)C([H])(C)O)C(C)C)C([H])(C)O)C([H])(C)O)C([H])(C)CC)C([H])(C)CC)C(\O)=N\C\C(O)=N\C\C(O)=N\C([H])(CC1([H])C=NC=N1)C(\O)=N\C([H])(CCC(O)=N)C(\O)=N\C\C(O)=N\C([H])(CC(O)=N)C(=O)OC(=O)C([H])(CS)\N=C(/O)C([H])(CCCCN)\N=C(/O)C([H])(N)CC1([H])C=NC=N1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C196H297N61O60S5/c1-18-92(7)155(190(310)242-130(65-142(206)269)181(301)241-129(64-141(205)268)171(291)215-75-145(272)224-94(9)161(281)233-121(50-55-322-17)174(294)225-95(10)162(282)236-125(59-105-69-212-116-36-23-21-33-112(105)116)177(297)227-97(12)163(283)254-157(98(13)260)187(307)220-73-144(271)213-74-146(273)230-126(61-107-71-209-88-222-107)179(299)235-120(48-49-139(203)266)167(287)214-79-150(277)232-132(66-143(207)270)195(315)317-196(316)138(86-321)249-176(296)119(39-27-31-54-200)234-166(286)114(202)60-106-70-208-87-221-106)253-191(311)156(93(8)19-2)252-186(306)137(85-320)248-193(313)159(100(15)262)257-194(314)160(101(16)263)255-164(284)96(11)226-173(293)117(37-25-29-52-198)228-147(274)76-217-169(289)124(58-104-68-211-115-35-22-20-32-111(104)115)239-182(302)131(67-152(279)280)243-188(308)154(91(5)6)251-184(304)134(82-259)245-185(305)136(84-319)246-183(303)133(81-258)244-180(300)127(62-108-72-210-89-223-108)240-175(295)118(38-26-30-53-199)229-148(275)77-219-172(292)135(83-318)247-192(312)158(99(14)261)256-189(309)153(90(3)4)250-151(278)80-218-170(290)128(63-140(204)267)231-149(276)78-216-168(288)122(56-102-40-44-109(264)45-41-102)238-178(298)123(57-103-42-46-110(265)47-43-103)237-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,106-108,113-114,117-138,153-160,211-212,258-265,318-321H,18-19,24-31,34,37-39,48-67,73-86,197-202H2,1-17H3,(H2,203,266)(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H,213,271)(H,214,287)(H,215,291)(H,216,288)(H,217,289)(H,218,290)(H,219,292)(H,220,307)(H,224,272)(H,225,294)(H,226,293)(H,227,297)(H,228,274)(H,229,275)(H,230,273)(H,231,276)(H,232,277)(H,233,281)(H,234,286)(H,235,299)(H,236,282)(H,237,285)(H,238,298)(H,239,302)(H,240,295)(H,241,301)(H,242,310)(H,243,308)(H,244,300)(H,245,305)(H,246,303)(H,247,312)(H,248,313)(H,249,296)(H,250,278)(H,251,304)(H,252,306)(H,253,311)(H,254,283)(H,255,284)(H,256,309)(H,257,314)(H,279,280) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FLTWKHKMXZLDNR-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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