Showing metabocard for Pediocin AcH (HMDB0303657)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||
| Creation Date | 2021-09-24 03:37:13 UTC | |||||||||||||||
| Update Date | 2021-09-24 03:37:13 UTC | |||||||||||||||
| HMDB ID | HMDB0303657 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Metabolite Identification | ||||||||||||||||
| Common Name | Pediocin AcH | |||||||||||||||
| Description | Pediocin ach, also known as peda or pediocin pa-1, 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 a significant number of articles have been published on Pediocin ach. | |||||||||||||||
| Structure |  MOL for HMDB0303657 (Pediocin AcH)
Mrv1533007131513522D
367375 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0303657 (Pediocin AcH)HMDB0303657
RDKit 3D
Pediocin AcH
619627 0 0 0 0 0 0 0 0999 V2000
3.5154 -4.2543 -13.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8369 11.2766 1.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0303657 (Pediocin AcH)
Mrv1533007131513522D
367375 0 0 1 0 999 V2000
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> <DATABASE_ID>
HMDB0303657
> <DATABASE_NAME>
hmdb
> <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)CN=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)CN=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)CN=C(O)[C@]([H])(CS)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]([H])(CC(O)=N)N=C(O)CN=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)=NCC(O)=NCC(O)=N[C@@]([H])(CC1([H])C=NC=N1)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=NCC(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)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,106?,107?,108?,113-,114-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1
> <INCHI_KEY>
FLTWKHKMXZLDNR-CVMNUACMSA-N
> <FORMULA>
C196H297N61O60S5
> <MOLECULAR_WEIGHT>
4628.2
> <EXACT_MASS>
4625.066781877
$$$$
3D-SDF for HMDB0303657 (Pediocin AcH)HMDB0303657
RDKit 3D
Pediocin AcH
619627 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for HMDB0303657 (Pediocin AcH)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 -25.779 10.664 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -33.311 9.063 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -51.065 40.739 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -50.510 38.130 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -57.570 12.087 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -58.125 14.696 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -23.718 8.375 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -30.298 9.703 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.558 5.718 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.948 3.245 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -37.830 8.102 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.284 -4.582 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.789 -6.230 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -52.968 34.881 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -35.136 -0.869 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -41.240 1.924 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.432 -1.285 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -26.255 9.199 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -32.281 7.918 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -47.433 20.434 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.258 2.073 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -48.766 21.204 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.258 3.613 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -40.599 47.054 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -41.476 14.145 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -67.477 29.070 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.270 -32.273 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -39.093 47.375 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -41.000 15.609 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -68.508 30.215 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.240 -33.418 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -47.433 18.894 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.924 1.303 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -41.630 48.199 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -50.100 20.434 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.924 4.383 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -40.446 13.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -65.971 29.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.777 -32.594 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -47.812 55.066 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -50.349 55.890 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -41.708 52.273 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -42.263 54.882 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -47.337 56.530 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -49.873 57.354 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -40.202 52.593 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -40.757 55.202 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.506 -20.052 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.476 -21.197 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.943 0.820 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -38.062 46.230 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -42.031 16.754 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -70.014 29.894 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.733 -33.098 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.449 0.500 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -49.795 53.281 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -44.245 53.097 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -48.056 15.473 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.650 0.132 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.843 -27.879 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.104 -16.939 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -66.368 23.852 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -55.741 47.926 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -18.169 8.191 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -22.609 3.157 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.990 -24.582 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -52.496 10.439 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -50.618 16.457 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.220 2.843 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.719 -28.863 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.814 -14.288 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -65.939 21.141 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.651 -11.265 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.140 -13.370 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -15.077 4.758 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -44.965 12.040 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -61.452 30.351 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -51.222 48.887 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.471 -23.622 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -54.632 42.708 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -61.770 20.739 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -54.160 18.266 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -60.024 34.745 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -56.776 23.164 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -31.171 2.700 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.326 -32.410 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.201 -31.300 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.292 -14.549 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -68.309 20.371 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -51.541 39.275 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -57.094 13.552 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -25.225 8.055 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -30.774 8.239 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -11.034 4.254 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -3.424 1.781 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -39.336 7.782 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 0.222 -4.262 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 3.313 -7.695 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -54.475 34.561 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -36.166 0.275 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -40.764 3.388 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -49.319 54.745 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -42.739 53.417 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -49.086 16.617 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 2.126 1.597 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.812 -29.024 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -9.135 -15.795 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -66.844 22.387 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -48.367 57.675 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -39.726 54.057 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -48.766 18.124 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 3.590 2.073 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -43.136 47.879 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.349 -28.200 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -50.100 18.894 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 3.590 3.613 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -40.921 11.536 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -64.941 28.246 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.807 -31.449 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.013 -20.372 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -7.467 2.285 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -48.764 52.136 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -44.721 51.632 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -48.532 14.008 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.143 -0.188 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -6.598 -16.619 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -64.862 24.172 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -54.711 46.782 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -18.645 6.726 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -22.133 4.621 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -52.020 11.903 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -10.959 -25.727 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -61.295 22.203 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -55.666 17.946 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -58.994 33.600 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -57.251 21.699 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -32.202 3.845 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -9.850 -30.945 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -0.970 -20.877 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -55.265 49.391 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -19.199 9.335 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -24.116 2.837 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -13.496 -24.903 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -2.157 -11.585 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -13.571 5.078 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -4.615 -14.834 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -43.458 12.360 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -62.958 30.031 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -52.729 48.567 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -8.977 -23.942 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 -53.602 41.564 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 -51.466 9.294 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -53.047 38.955 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 -55.588 13.872 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 -25.701 6.590 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 -29.744 7.094 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 1.807 -8.015 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 -55.505 35.705 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 -35.690 1.740 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 -39.258 3.708 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 -10.004 3.109 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 -2.393 0.636 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 1.253 -5.406 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -39.812 6.318 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -44.166 49.023 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 -3.825 -29.664 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 -5.489 -21.837 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 -49.240 50.672 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -47.501 12.864 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -55.187 45.317 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -17.614 5.582 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 -59.470 32.136 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 -39.891 10.391 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 -5.961 2.605 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 -65.416 26.781 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 -7.313 -31.769 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 -0.333 -1.652 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 -46.227 51.312 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 -5.567 -17.763 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 -63.831 23.028 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 -20.627 4.942 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 -50.514 12.224 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 -59.788 22.524 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 -56.142 16.481 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 -56.221 20.555 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 -31.726 5.309 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 1.331 -9.480 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 -54.557 12.728 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 -53.523 37.490 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 -24.670 5.446 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 -28.237 7.414 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 -57.012 35.385 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 -34.184 2.060 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 -38.227 2.564 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 -11.435 -27.192 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 -10.881 -29.801 0.000 0.00 0.00 C+0 HETATM 197 N UNK 0 -36.556 46.550 0.000 0.00 0.00 N+0 HETATM 198 N UNK 0 -41.555 18.218 0.000 0.00 0.00 N+0 HETATM 199 N UNK 0 -71.045 31.039 0.000 0.00 0.00 N+0 HETATM 200 N UNK 0 0.297 -34.242 0.000 0.00 0.00 N+0 HETATM 201 N UNK 0 -43.612 46.414 0.000 0.00 0.00 N+0 HETATM 202 N UNK 0 -4.379 -27.055 0.000 0.00 0.00 N+0 HETATM 203 N UNK 0 0.061 -22.021 0.000 0.00 0.00 N+0 HETATM 204 N UNK 0 -53.759 49.711 0.000 0.00 0.00 N+0 HETATM 205 N UNK 0 -18.723 10.800 0.000 0.00 0.00 N+0 HETATM 206 N UNK 0 -25.146 3.981 0.000 0.00 0.00 N+0 HETATM 207 N UNK 0 -13.972 -26.367 0.000 0.00 0.00 N+0 HETATM 208 N UNK 0 1.346 -30.270 0.000 0.00 0.00 N+0 HETATM 209 N UNK 0 -10.148 -13.518 0.000 0.00 0.00 N+0 HETATM 210 N UNK 0 -66.844 19.896 0.000 0.00 0.00 N+0 HETATM 211 N UNK 0 -51.244 17.863 0.000 0.00 0.00 N+0 HETATM 212 N UNK 0 2.126 4.089 0.000 0.00 0.00 N+0 HETATM 213 N UNK 0 -2.633 -13.049 0.000 0.00 0.00 N+0 HETATM 214 N UNK 0 -6.995 -22.157 0.000 0.00 0.00 N+0 HETATM 215 N UNK 0 -16.108 5.902 0.000 0.00 0.00 N+0 HETATM 216 N UNK 0 -50.746 50.352 0.000 0.00 0.00 N+0 HETATM 217 N UNK 0 -45.995 13.184 0.000 0.00 0.00 N+0 HETATM 218 N UNK 0 -54.156 44.173 0.000 0.00 0.00 N+0 HETATM 219 N UNK 0 -60.976 31.815 0.000 0.00 0.00 N+0 HETATM 220 N UNK 0 -0.175 -9.800 0.000 0.00 0.00 N+0 HETATM 221 N UNK 0 -1.132 -30.530 0.000 0.00 0.00 N+0 HETATM 222 N UNK 0 -10.666 -15.956 0.000 0.00 0.00 N+0 HETATM 223 N UNK 0 -68.309 21.911 0.000 0.00 0.00 N+0 HETATM 224 N UNK 0 -12.541 3.933 0.000 0.00 0.00 N+0 HETATM 225 N UNK 0 -4.930 1.461 0.000 0.00 0.00 N+0 HETATM 226 N UNK 0 -40.367 8.927 0.000 0.00 0.00 N+0 HETATM 227 N UNK 0 0.698 -2.797 0.000 0.00 0.00 N+0 HETATM 228 N UNK 0 -42.428 11.215 0.000 0.00 0.00 N+0 HETATM 229 N UNK 0 -63.434 28.566 0.000 0.00 0.00 N+0 HETATM 230 N UNK 0 -6.122 -15.154 0.000 0.00 0.00 N+0 HETATM 231 N UNK 0 -53.205 47.102 0.000 0.00 0.00 N+0 HETATM 232 N UNK 0 -9.453 -25.407 0.000 0.00 0.00 N+0 HETATM 233 N UNK 0 -8.498 3.429 0.000 0.00 0.00 N+0 HETATM 234 N UNK 0 -5.331 -29.984 0.000 0.00 0.00 N+0 HETATM 235 N UNK 0 -6.043 -19.228 0.000 0.00 0.00 N+0 HETATM 236 N UNK 0 -0.887 0.957 0.000 0.00 0.00 N+0 HETATM 237 N UNK 0 -43.691 50.488 0.000 0.00 0.00 N+0 HETATM 238 N UNK 0 -47.258 52.457 0.000 0.00 0.00 N+0 HETATM 239 N UNK 0 -50.038 13.688 0.000 0.00 0.00 N+0 HETATM 240 N UNK 0 -64.386 25.637 0.000 0.00 0.00 N+0 HETATM 241 N UNK 0 -20.151 6.406 0.000 0.00 0.00 N+0 HETATM 242 N UNK 0 -23.164 5.766 0.000 0.00 0.00 N+0 HETATM 243 N UNK 0 -53.051 13.048 0.000 0.00 0.00 N+0 HETATM 244 N UNK 0 -62.325 23.348 0.000 0.00 0.00 N+0 HETATM 245 N UNK 0 -56.697 19.090 0.000 0.00 0.00 N+0 HETATM 246 N UNK 0 -58.758 21.379 0.000 0.00 0.00 N+0 HETATM 247 N UNK 0 -57.488 33.920 0.000 0.00 0.00 N+0 HETATM 248 N UNK 0 -33.708 3.525 0.000 0.00 0.00 N+0 HETATM 249 N UNK 0 -8.344 -30.625 0.000 0.00 0.00 N+0 HETATM 250 N UNK 0 -54.078 40.099 0.000 0.00 0.00 N+0 HETATM 251 N UNK 0 -55.112 15.337 0.000 0.00 0.00 N+0 HETATM 252 N UNK 0 -30.220 5.630 0.000 0.00 0.00 N+0 HETATM 253 N UNK 0 -27.207 6.270 0.000 0.00 0.00 N+0 HETATM 254 N UNK 0 0.777 -6.871 0.000 0.00 0.00 N+0 HETATM 255 N UNK 0 -38.782 5.173 0.000 0.00 0.00 N+0 HETATM 256 N UNK 0 -55.029 37.170 0.000 0.00 0.00 N+0 HETATM 257 N UNK 0 -36.721 2.884 0.000 0.00 0.00 N+0 HETATM 258 O UNK 0 -60.740 19.594 0.000 0.00 0.00 O+0 HETATM 259 O UNK 0 -53.684 19.731 0.000 0.00 0.00 O+0 HETATM 260 O UNK 0 4.344 -8.839 0.000 0.00 0.00 O+0 HETATM 261 O UNK 0 -54.951 33.096 0.000 0.00 0.00 O+0 HETATM 262 O UNK 0 -37.673 -0.045 0.000 0.00 0.00 O+0 HETATM 263 O UNK 0 -41.795 4.533 0.000 0.00 0.00 O+0 HETATM 264 O UNK 0 -47.891 59.139 0.000 0.00 0.00 O+0 HETATM 265 O UNK 0 -38.220 54.378 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 -0.494 -19.412 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 -56.296 50.535 0.000 0.00 0.00 O+0 HETATM 268 O UNK 0 -20.706 9.015 0.000 0.00 0.00 O+0 HETATM 269 O UNK 0 -24.591 1.372 0.000 0.00 0.00 O+0 HETATM 270 O UNK 0 -14.527 -23.758 0.000 0.00 0.00 O+0 HETATM 271 O UNK 0 -3.188 -10.440 0.000 0.00 0.00 O+0 HETATM 272 O UNK 0 -13.095 6.542 0.000 0.00 0.00 O+0 HETATM 273 O UNK 0 -3.585 -15.979 0.000 0.00 0.00 O+0 HETATM 274 O UNK 0 -42.982 13.825 0.000 0.00 0.00 O+0 HETATM 275 O UNK 0 -63.989 31.175 0.000 0.00 0.00 O+0 HETATM 276 O UNK 0 -52.890 50.098 0.000 0.00 0.00 O+0 HETATM 277 O UNK 0 -10.008 -22.798 0.000 0.00 0.00 O+0 HETATM 278 O UNK 0 -52.095 41.884 0.000 0.00 0.00 O+0 HETATM 279 O UNK 0 -51.942 7.830 0.000 0.00 0.00 O+0 HETATM 280 O UNK 0 -49.960 9.615 0.000 0.00 0.00 O+0 HETATM 281 O UNK 0 -10.480 1.645 0.000 0.00 0.00 O+0 HETATM 282 O UNK 0 -2.869 -0.828 0.000 0.00 0.00 O+0 HETATM 283 O UNK 0 2.759 -5.086 0.000 0.00 0.00 O+0 HETATM 284 O UNK 0 -41.319 5.997 0.000 0.00 0.00 O+0 HETATM 285 O UNK 0 -45.673 48.703 0.000 0.00 0.00 O+0 HETATM 286 O UNK 0 -2.794 -30.809 0.000 0.00 0.00 O+0 HETATM 287 O UNK 0 -4.458 -22.982 0.000 0.00 0.00 O+0 HETATM 288 O UNK 0 -48.210 49.527 0.000 0.00 0.00 O+0 HETATM 289 O UNK 0 -47.977 11.399 0.000 0.00 0.00 O+0 HETATM 290 O UNK 0 -56.693 44.997 0.000 0.00 0.00 O+0 HETATM 291 O UNK 0 -18.090 4.117 0.000 0.00 0.00 O+0 HETATM 292 O UNK 0 -58.439 30.991 0.000 0.00 0.00 O+0 HETATM 293 O UNK 0 -38.385 10.711 0.000 0.00 0.00 O+0 HETATM 294 O UNK 0 -5.485 4.070 0.000 0.00 0.00 O+0 HETATM 295 O UNK 0 -66.923 26.461 0.000 0.00 0.00 O+0 HETATM 296 O UNK 0 -7.789 -33.234 0.000 0.00 0.00 O+0 HETATM 297 O UNK 0 -1.839 -1.973 0.000 0.00 0.00 O+0 HETATM 298 O UNK 0 -46.703 49.847 0.000 0.00 0.00 O+0 HETATM 299 O UNK 0 -4.061 -17.443 0.000 0.00 0.00 O+0 HETATM 300 O UNK 0 -64.307 21.563 0.000 0.00 0.00 O+0 HETATM 301 O UNK 0 -19.597 3.797 0.000 0.00 0.00 O+0 HETATM 302 O UNK 0 -49.484 11.079 0.000 0.00 0.00 O+0 HETATM 303 O UNK 0 -59.312 23.988 0.000 0.00 0.00 O+0 HETATM 304 O UNK 0 -57.649 16.161 0.000 0.00 0.00 O+0 HETATM 305 O UNK 0 -54.715 20.875 0.000 0.00 0.00 O+0 HETATM 306 O UNK 0 -32.756 6.454 0.000 0.00 0.00 O+0 HETATM 307 O UNK 0 2.362 -10.624 0.000 0.00 0.00 O+0 HETATM 308 O UNK 0 -55.033 11.263 0.000 0.00 0.00 O+0 HETATM 309 O UNK 0 -52.493 36.346 0.000 0.00 0.00 O+0 HETATM 310 O UNK 0 -25.916 4.540 0.000 0.00 0.00 O+0 HETATM 311 O UNK 0 -27.762 8.879 0.000 0.00 0.00 O+0 HETATM 312 O UNK 0 -58.042 36.530 0.000 0.00 0.00 O+0 HETATM 313 O UNK 0 -33.154 0.915 0.000 0.00 0.00 O+0 HETATM 314 O UNK 0 -38.703 1.099 0.000 0.00 0.00 O+0 HETATM 315 O UNK 0 -12.942 -27.512 0.000 0.00 0.00 O+0 HETATM 316 O UNK 0 -12.387 -30.121 0.000 0.00 0.00 O+0 HETATM 317 O UNK 0 -10.405 -28.336 0.000 0.00 0.00 O+0 HETATM 318 S UNK 0 -59.548 36.209 0.000 0.00 0.00 S+0 HETATM 319 S UNK 0 -55.269 23.484 0.000 0.00 0.00 S+0 HETATM 320 S UNK 0 -31.647 1.236 0.000 0.00 0.00 S+0 HETATM 321 S UNK 0 -9.296 -33.554 0.000 0.00 0.00 S+0 HETATM 322 S UNK 0 -9.925 -0.965 0.000 0.00 0.00 S+0 HETATM 323 H UNK 0 -24.749 9.519 0.000 0.00 0.00 H+0 HETATM 324 H UNK 0 -31.805 9.383 0.000 0.00 0.00 H+0 HETATM 325 H UNK 0 -9.528 4.574 0.000 0.00 0.00 H+0 HETATM 326 H UNK 0 -1.918 2.101 0.000 0.00 0.00 H+0 HETATM 327 H UNK 0 -38.306 6.638 0.000 0.00 0.00 H+0 HETATM 328 H UNK 0 -0.254 -5.726 0.000 0.00 0.00 H+0 HETATM 329 H UNK 0 2.283 -6.550 0.000 0.00 0.00 H+0 HETATM 330 H UNK 0 -53.999 36.025 0.000 0.00 0.00 H+0 HETATM 331 H UNK 0 -34.660 0.595 0.000 0.00 0.00 H+0 HETATM 332 H UNK 0 -39.734 2.244 0.000 0.00 0.00 H+0 HETATM 333 H UNK 0 -2.300 -29.423 0.000 0.00 0.00 H+0 HETATM 334 H UNK 0 -9.686 -17.232 0.000 0.00 0.00 H+0 HETATM 335 H UNK 0 -67.933 23.476 0.000 0.00 0.00 H+0 HETATM 336 H UNK 0 -42.660 49.343 0.000 0.00 0.00 H+0 HETATM 337 H UNK 0 -4.855 -28.520 0.000 0.00 0.00 H+0 HETATM 338 H UNK 0 -39.415 11.856 0.000 0.00 0.00 H+0 HETATM 339 H UNK 0 -66.447 27.926 0.000 0.00 0.00 H+0 HETATM 340 H UNK 0 -6.283 -32.914 0.000 0.00 0.00 H+0 HETATM 341 H UNK 0 -3.982 -21.517 0.000 0.00 0.00 H+0 HETATM 342 H UNK 0 -6.437 1.140 0.000 0.00 0.00 H+0 HETATM 343 H UNK 0 -50.271 51.816 0.000 0.00 0.00 H+0 HETATM 344 H UNK 0 -45.751 52.777 0.000 0.00 0.00 H+0 HETATM 345 H UNK 0 -47.026 14.329 0.000 0.00 0.00 H+0 HETATM 346 H UNK 0 1.174 -1.332 0.000 0.00 0.00 H+0 HETATM 347 H UNK 0 -7.074 -18.084 0.000 0.00 0.00 H+0 HETATM 348 H UNK 0 -65.338 22.707 0.000 0.00 0.00 H+0 HETATM 349 H UNK 0 -56.217 46.462 0.000 0.00 0.00 H+0 HETATM 350 H UNK 0 -17.138 7.047 0.000 0.00 0.00 H+0 HETATM 351 H UNK 0 -21.103 3.477 0.000 0.00 0.00 H+0 HETATM 352 H UNK 0 -50.990 10.759 0.000 0.00 0.00 H+0 HETATM 353 H UNK 0 -12.466 -26.047 0.000 0.00 0.00 H+0 HETATM 354 H UNK 0 -60.264 21.059 0.000 0.00 0.00 H+0 HETATM 355 H UNK 0 -54.636 16.801 0.000 0.00 0.00 H+0 HETATM 356 H UNK 0 -60.500 33.280 0.000 0.00 0.00 H+0 HETATM 357 H UNK 0 -55.745 22.020 0.000 0.00 0.00 H+0 HETATM 358 H UNK 0 -30.696 4.165 0.000 0.00 0.00 H+0 HETATM 359 H UNK 0 -11.357 -31.265 0.000 0.00 0.00 H+0 HETATM 360 H UNK 0 -52.017 37.810 0.000 0.00 0.00 H+0 HETATM 361 H UNK 0 -56.064 12.408 0.000 0.00 0.00 H+0 HETATM 362 H UNK 0 -24.194 6.910 0.000 0.00 0.00 H+0 HETATM 363 H UNK 0 -29.268 8.559 0.000 0.00 0.00 H+0 HETATM 364 H UNK 0 2.838 -9.160 0.000 0.00 0.00 H+0 HETATM 365 H UNK 0 -55.981 34.241 0.000 0.00 0.00 H+0 HETATM 366 H UNK 0 -37.197 1.420 0.000 0.00 0.00 H+0 HETATM 367 H UNK 0 -40.288 4.853 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 18 155 323 CONECT 93 8 19 156 324 CONECT 94 9 161 224 325 CONECT 95 10 162 225 326 CONECT 96 11 164 226 327 CONECT 97 12 163 227 328 CONECT 98 13 157 260 329 CONECT 99 14 158 261 330 CONECT 100 15 159 262 331 CONECT 101 16 160 263 332 CONECT 102 40 41 56 CONECT 103 42 43 57 CONECT 104 58 68 111 CONECT 105 59 69 112 CONECT 106 60 70 221 333 CONECT 107 61 71 222 334 CONECT 108 62 72 223 335 CONECT 109 44 45 264 CONECT 110 46 47 265 CONECT 111 32 104 115 CONECT 112 33 105 116 CONECT 113 34 165 201 336 CONECT 114 60 166 202 337 CONECT 115 35 111 211 CONECT 116 36 112 212 CONECT 117 37 173 228 338 CONECT 118 38 175 229 339 CONECT 119 39 176 234 340 CONECT 120 48 167 235 341 CONECT 121 50 174 233 342 CONECT 122 56 168 238 343 CONECT 123 57 178 237 344 CONECT 124 58 169 239 345 CONECT 125 59 177 236 346 CONECT 126 61 179 230 347 CONECT 127 62 180 240 348 CONECT 128 63 170 231 349 CONECT 129 64 171 241 350 CONECT 130 65 181 242 351 CONECT 131 67 182 243 352 CONECT 132 66 195 232 353 CONECT 133 81 183 244 354 CONECT 134 82 184 245 355 CONECT 135 83 172 247 356 CONECT 136 84 185 246 357 CONECT 137 85 186 248 358 CONECT 138 86 196 249 359 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 90 189 250 360 CONECT 154 91 188 251 361 CONECT 155 92 190 253 362 CONECT 156 93 191 252 363 CONECT 157 98 187 254 364 CONECT 158 99 192 256 365 CONECT 159 100 193 257 366 CONECT 160 101 194 255 367 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 3D PDB for HMDB0303657 (Pediocin AcH)COMPND HMDB0303657 HETATM 1 C1 UNL 1 3.515 -4.254 -13.468 1.00 0.00 C HETATM 2 C2 UNL 1 2.234 -3.694 -13.992 1.00 0.00 C HETATM 3 C3 UNL 1 0.997 -4.458 -13.666 1.00 0.00 C HETATM 4 C4 UNL 1 -0.140 -3.648 -14.375 1.00 0.00 C HETATM 5 C5 UNL 1 0.577 -4.470 -12.236 1.00 0.00 C HETATM 6 N1 UNL 1 0.356 -3.086 -11.781 1.00 0.00 N HETATM 7 C6 UNL 1 -0.728 -2.627 -11.324 1.00 0.00 C HETATM 8 O1 UNL 1 -1.813 -3.531 -11.246 1.00 0.00 O HETATM 9 C7 UNL 1 -0.845 -1.227 -10.905 1.00 0.00 C HETATM 10 N2 UNL 1 -2.143 -1.007 -10.283 1.00 0.00 N HETATM 11 C8 UNL 1 -3.238 -1.180 -10.922 1.00 0.00 C HETATM 12 O2 UNL 1 -3.201 -1.587 -12.233 1.00 0.00 O HETATM 13 C9 UNL 1 -4.526 -0.938 -10.254 1.00 0.00 C HETATM 14 C10 UNL 1 -5.269 0.213 -10.915 1.00 0.00 C HETATM 15 S1 UNL 1 -5.544 -0.275 -12.640 1.00 0.00 S HETATM 16 N3 UNL 1 -4.386 -0.792 -8.856 1.00 0.00 N HETATM 17 C11 UNL 1 -5.178 -0.990 -7.923 1.00 0.00 C HETATM 18 O3 UNL 1 -6.500 -1.456 -8.223 1.00 0.00 O HETATM 19 C12 UNL 1 -4.858 -0.777 -6.499 1.00 0.00 C HETATM 20 N4 UNL 1 -3.553 -0.517 -6.130 1.00 0.00 N HETATM 21 C13 UNL 1 -2.531 0.052 -6.547 1.00 0.00 C HETATM 22 O4 UNL 1 -2.481 0.701 -7.757 1.00 0.00 O HETATM 23 C14 UNL 1 -1.306 -0.006 -5.650 1.00 0.00 C HETATM 24 N5 UNL 1 -0.519 1.076 -5.750 1.00 0.00 N HETATM 25 C15 UNL 1 -0.028 2.158 -5.783 1.00 0.00 C HETATM 26 O5 UNL 1 1.350 2.305 -6.084 1.00 0.00 O HETATM 27 C16 UNL 1 -0.783 3.412 -5.519 1.00 0.00 C HETATM 28 C17 UNL 1 -0.013 4.544 -6.149 1.00 0.00 C HETATM 29 N6 UNL 1 -1.115 3.604 -4.132 1.00 0.00 N HETATM 30 C18 UNL 1 -2.212 4.174 -3.806 1.00 0.00 C HETATM 31 O6 UNL 1 -3.073 4.603 -4.803 1.00 0.00 O HETATM 32 C19 UNL 1 -2.643 4.420 -2.372 1.00 0.00 C HETATM 33 C20 UNL 1 -4.093 4.008 -2.340 1.00 0.00 C HETATM 34 C21 UNL 1 -4.761 4.159 -1.019 1.00 0.00 C HETATM 35 C22 UNL 1 -6.202 3.741 -1.012 1.00 0.00 C HETATM 36 C23 UNL 1 -6.327 2.290 -1.370 1.00 0.00 C HETATM 37 N7 UNL 1 -7.761 1.971 -1.328 1.00 0.00 N HETATM 38 N8 UNL 1 -2.456 5.747 -2.001 1.00 0.00 N HETATM 39 C24 UNL 1 -2.065 6.287 -0.898 1.00 0.00 C HETATM 40 O7 UNL 1 -1.743 5.555 0.189 1.00 0.00 O HETATM 41 C25 UNL 1 -1.983 7.751 -0.909 1.00 0.00 C HETATM 42 N9 UNL 1 -1.840 8.413 0.385 1.00 0.00 N HETATM 43 C26 UNL 1 -2.095 9.674 0.343 1.00 0.00 C HETATM 44 O8 UNL 1 -2.483 10.319 -0.862 1.00 0.00 O HETATM 45 C27 UNL 1 -1.991 10.549 1.565 1.00 0.00 C HETATM 46 C28 UNL 1 -3.434 10.852 1.974 1.00 0.00 C HETATM 47 C29 UNL 1 -3.536 11.723 3.139 1.00 0.00 C HETATM 48 C30 UNL 1 -3.865 13.068 3.118 1.00 0.00 C HETATM 49 N10 UNL 1 -3.864 13.529 4.363 1.00 0.00 N HETATM 50 C31 UNL 1 -3.548 12.554 5.233 1.00 0.00 C HETATM 51 C32 UNL 1 -3.414 12.497 6.604 1.00 0.00 C HETATM 52 C33 UNL 1 -3.071 11.311 7.227 1.00 0.00 C HETATM 53 C34 UNL 1 -2.872 10.217 6.435 1.00 0.00 C HETATM 54 C35 UNL 1 -2.998 10.235 5.084 1.00 0.00 C HETATM 55 C36 UNL 1 -3.342 11.418 4.453 1.00 0.00 C HETATM 56 N11 UNL 1 -1.329 11.726 1.151 1.00 0.00 N HETATM 57 C37 UNL 1 -0.648 12.634 1.595 1.00 0.00 C HETATM 58 O9 UNL 1 -0.235 13.616 0.619 1.00 0.00 O HETATM 59 C38 UNL 1 -0.165 12.919 2.958 1.00 0.00 C HETATM 60 C39 UNL 1 0.847 14.058 2.967 1.00 0.00 C HETATM 61 C40 UNL 1 1.291 14.298 4.350 1.00 0.00 C HETATM 62 O10 UNL 1 2.153 15.167 4.646 1.00 0.00 O HETATM 63 O11 UNL 1 0.773 13.569 5.406 1.00 0.00 O HETATM 64 N12 UNL 1 0.432 11.721 3.504 1.00 0.00 N HETATM 65 C41 UNL 1 1.306 11.007 2.973 1.00 0.00 C HETATM 66 O12 UNL 1 1.837 11.277 1.740 1.00 0.00 O HETATM 67 C42 UNL 1 1.822 9.796 3.706 1.00 0.00 C HETATM 68 N13 UNL 1 1.585 8.646 2.958 1.00 0.00 N HETATM 69 C43 UNL 1 1.097 7.524 3.084 1.00 0.00 C HETATM 70 O13 UNL 1 1.122 6.702 1.914 1.00 0.00 O HETATM 71 C44 UNL 1 0.468 6.850 4.264 1.00 0.00 C HETATM 72 C45 UNL 1 1.476 5.744 4.646 1.00 0.00 C HETATM 73 O14 UNL 1 2.651 6.257 5.139 1.00 0.00 O HETATM 74 N14 UNL 1 -0.681 6.157 3.790 1.00 0.00 N HETATM 75 C46 UNL 1 -1.764 5.790 4.285 1.00 0.00 C HETATM 76 O15 UNL 1 -2.152 5.991 5.566 1.00 0.00 O HETATM 77 C47 UNL 1 -2.704 5.066 3.341 1.00 0.00 C HETATM 78 C48 UNL 1 -3.567 6.182 2.780 1.00 0.00 C HETATM 79 S2 UNL 1 -4.504 6.971 4.099 1.00 0.00 S HETATM 80 N15 UNL 1 -3.536 4.117 3.995 1.00 0.00 N HETATM 81 C49 UNL 1 -4.644 3.723 3.541 1.00 0.00 C HETATM 82 O16 UNL 1 -5.210 4.146 2.354 1.00 0.00 O HETATM 83 C50 UNL 1 -5.525 2.697 4.265 1.00 0.00 C HETATM 84 C51 UNL 1 -5.574 1.545 3.214 1.00 0.00 C HETATM 85 O17 UNL 1 -6.460 0.596 3.669 1.00 0.00 O HETATM 86 N16 UNL 1 -6.769 3.201 4.375 1.00 0.00 N HETATM 87 C52 UNL 1 -7.763 3.830 4.539 1.00 0.00 C HETATM 88 O18 UNL 1 -9.030 3.228 4.271 1.00 0.00 O HETATM 89 C53 UNL 1 -7.803 5.221 5.012 1.00 0.00 C HETATM 90 C54 UNL 1 -8.707 5.324 6.194 1.00 0.00 C HETATM 91 C55 UNL 1 -8.292 4.489 7.374 1.00 0.00 C HETATM 92 C56 UNL 1 -8.242 3.054 7.160 1.00 0.00 C HETATM 93 N17 UNL 1 -7.056 2.637 7.425 1.00 0.00 N HETATM 94 C57 UNL 1 -6.260 3.733 7.818 1.00 0.00 C HETATM 95 N18 UNL 1 -6.938 4.819 7.800 1.00 0.00 N HETATM 96 N19 UNL 1 -8.041 6.204 3.975 1.00 0.00 N HETATM 97 C58 UNL 1 -7.934 7.445 4.248 1.00 0.00 C HETATM 98 O19 UNL 1 -7.589 7.830 5.537 1.00 0.00 O HETATM 99 C59 UNL 1 -8.152 8.558 3.280 1.00 0.00 C HETATM 100 C60 UNL 1 -9.555 9.150 3.565 1.00 0.00 C HETATM 101 C61 UNL 1 -9.700 9.639 4.963 1.00 0.00 C HETATM 102 C62 UNL 1 -8.782 10.717 5.404 1.00 0.00 C HETATM 103 C63 UNL 1 -9.096 11.051 6.867 1.00 0.00 C HETATM 104 N20 UNL 1 -8.248 12.099 7.378 1.00 0.00 N HETATM 105 N21 UNL 1 -7.940 8.273 1.970 1.00 0.00 N HETATM 106 C64 UNL 1 -7.642 8.370 0.825 1.00 0.00 C HETATM 107 O20 UNL 1 -7.799 7.283 -0.061 1.00 0.00 O HETATM 108 C65 UNL 1 -7.080 9.602 0.164 1.00 0.00 C HETATM 109 N22 UNL 1 -6.418 9.466 -1.006 1.00 0.00 N HETATM 110 C66 UNL 1 -5.837 9.053 -1.966 1.00 0.00 C HETATM 111 O21 UNL 1 -5.571 7.676 -2.137 1.00 0.00 O HETATM 112 C67 UNL 1 -5.321 9.915 -3.112 1.00 0.00 C HETATM 113 C68 UNL 1 -6.472 9.848 -4.134 1.00 0.00 C HETATM 114 S3 UNL 1 -6.117 10.826 -5.603 1.00 0.00 S HETATM 115 N23 UNL 1 -4.097 9.653 -3.624 1.00 0.00 N HETATM 116 C69 UNL 1 -3.186 9.027 -4.091 1.00 0.00 C HETATM 117 O22 UNL 1 -3.337 7.637 -4.310 1.00 0.00 O HETATM 118 C70 UNL 1 -1.828 9.567 -4.496 1.00 0.00 C HETATM 119 N24 UNL 1 -0.766 8.914 -3.874 1.00 0.00 N HETATM 120 C71 UNL 1 0.378 8.543 -4.296 1.00 0.00 C HETATM 121 O23 UNL 1 0.645 8.826 -5.652 1.00 0.00 O HETATM 122 C72 UNL 1 1.441 7.866 -3.536 1.00 0.00 C HETATM 123 N25 UNL 1 1.038 6.600 -2.960 1.00 0.00 N HETATM 124 C73 UNL 1 1.492 6.131 -1.842 1.00 0.00 C HETATM 125 O24 UNL 1 2.430 6.891 -1.144 1.00 0.00 O HETATM 126 C74 UNL 1 1.074 4.849 -1.277 1.00 0.00 C HETATM 127 N26 UNL 1 2.059 3.796 -1.257 1.00 0.00 N HETATM 128 C75 UNL 1 2.107 3.044 -0.215 1.00 0.00 C HETATM 129 O25 UNL 1 1.260 3.234 0.849 1.00 0.00 O HETATM 130 C76 UNL 1 3.101 1.940 -0.156 1.00 0.00 C HETATM 131 C77 UNL 1 3.753 1.772 -1.525 1.00 0.00 C HETATM 132 C78 UNL 1 4.775 0.707 -1.486 1.00 0.00 C HETATM 133 N27 UNL 1 5.956 0.890 -1.851 1.00 0.00 N HETATM 134 O26 UNL 1 4.409 -0.579 -1.006 1.00 0.00 O HETATM 135 N28 UNL 1 2.535 0.732 0.322 1.00 0.00 N HETATM 136 C79 UNL 1 2.026 0.383 1.407 1.00 0.00 C HETATM 137 O27 UNL 1 1.946 1.307 2.462 1.00 0.00 O HETATM 138 C80 UNL 1 1.474 -0.973 1.677 1.00 0.00 C HETATM 139 N29 UNL 1 1.799 -1.517 2.956 1.00 0.00 N HETATM 140 C81 UNL 1 1.149 -2.571 3.360 1.00 0.00 C HETATM 141 O28 UNL 1 0.161 -3.192 2.621 1.00 0.00 O HETATM 142 C82 UNL 1 1.462 -3.200 4.710 1.00 0.00 C HETATM 143 C83 UNL 1 1.964 -4.614 4.436 1.00 0.00 C HETATM 144 C84 UNL 1 2.356 -5.373 5.620 1.00 0.00 C HETATM 145 C85 UNL 1 1.558 -6.246 6.307 1.00 0.00 C HETATM 146 C86 UNL 1 1.997 -6.952 7.415 1.00 0.00 C HETATM 147 C87 UNL 1 3.310 -6.771 7.860 1.00 0.00 C HETATM 148 O29 UNL 1 3.735 -7.498 8.987 1.00 0.00 O HETATM 149 C88 UNL 1 4.116 -5.897 7.176 1.00 0.00 C HETATM 150 C89 UNL 1 3.672 -5.203 6.080 1.00 0.00 C HETATM 151 N30 UNL 1 0.412 -3.177 5.541 1.00 0.00 N HETATM 152 C90 UNL 1 -0.710 -3.260 5.982 1.00 0.00 C HETATM 153 O30 UNL 1 -1.798 -3.640 5.162 1.00 0.00 O HETATM 154 C91 UNL 1 -0.973 -2.943 7.443 1.00 0.00 C HETATM 155 C92 UNL 1 -1.705 -4.069 8.144 1.00 0.00 C HETATM 156 C93 UNL 1 -3.011 -4.401 7.648 1.00 0.00 C HETATM 157 C94 UNL 1 -4.106 -3.691 8.118 1.00 0.00 C HETATM 158 C95 UNL 1 -5.397 -3.930 7.736 1.00 0.00 C HETATM 159 C96 UNL 1 -5.635 -4.948 6.819 1.00 0.00 C HETATM 160 O31 UNL 1 -6.921 -5.233 6.397 1.00 0.00 O HETATM 161 C97 UNL 1 -4.582 -5.664 6.339 1.00 0.00 C HETATM 162 C98 UNL 1 -3.274 -5.387 6.756 1.00 0.00 C HETATM 163 N31 UNL 1 -1.645 -1.729 7.464 1.00 0.00 N HETATM 164 C99 UNL 1 -2.012 -0.772 8.078 1.00 0.00 C HETATM 165 O32 UNL 1 -2.760 0.228 7.380 1.00 0.00 O HETATM 166 CA0 UNL 1 -1.797 -0.464 9.504 1.00 0.00 C HETATM 167 N32 UNL 1 -0.770 -1.215 10.142 1.00 0.00 N HETATM 168 CA1 UNL 1 -1.528 1.049 9.560 1.00 0.00 C HETATM 169 CA2 UNL 1 -0.294 1.384 8.759 1.00 0.00 C HETATM 170 CA3 UNL 1 -0.034 2.881 8.740 1.00 0.00 C HETATM 171 CA4 UNL 1 -1.200 3.604 8.079 1.00 0.00 C HETATM 172 N33 UNL 1 -1.301 3.073 6.718 1.00 0.00 N HETATM 173 CA5 UNL 1 2.654 7.701 -4.421 1.00 0.00 C HETATM 174 CA6 UNL 1 3.244 8.989 -4.915 1.00 0.00 C HETATM 175 CA7 UNL 1 3.739 6.850 -3.771 1.00 0.00 C HETATM 176 CA8 UNL 1 -1.806 9.617 -6.012 1.00 0.00 C HETATM 177 CA9 UNL 1 -1.940 8.266 -6.644 1.00 0.00 C HETATM 178 O33 UNL 1 -2.963 10.355 -6.369 1.00 0.00 O HETATM 179 CB0 UNL 1 3.320 10.106 3.869 1.00 0.00 C HETATM 180 CB1 UNL 1 4.015 10.281 2.551 1.00 0.00 C HETATM 181 CB2 UNL 1 3.973 9.120 4.767 1.00 0.00 C HETATM 182 CB3 UNL 1 -1.904 -0.213 -4.239 1.00 0.00 C HETATM 183 CB4 UNL 1 -0.839 -0.466 -3.226 1.00 0.00 C HETATM 184 O34 UNL 1 -2.694 0.895 -3.920 1.00 0.00 O HETATM 185 CB5 UNL 1 -5.919 0.185 -5.968 1.00 0.00 C HETATM 186 CB6 UNL 1 -6.177 0.019 -4.507 1.00 0.00 C HETATM 187 O35 UNL 1 -5.670 1.473 -6.368 1.00 0.00 O HETATM 188 CB7 UNL 1 0.311 -0.764 -10.096 1.00 0.00 C HETATM 189 CB8 UNL 1 0.576 -1.557 -8.857 1.00 0.00 C HETATM 190 CB9 UNL 1 1.534 -0.581 -10.919 1.00 0.00 C HETATM 191 CC0 UNL 1 1.310 0.467 -12.017 1.00 0.00 C HETATM 192 CC1 UNL 1 1.406 -5.124 -11.245 1.00 0.00 C HETATM 193 O36 UNL 1 2.456 -4.431 -10.690 1.00 0.00 O HETATM 194 N34 UNL 1 1.187 -6.311 -10.871 1.00 0.00 N HETATM 195 CC2 UNL 1 1.703 -7.249 -10.004 1.00 0.00 C HETATM 196 CC3 UNL 1 2.822 -6.752 -9.133 1.00 0.00 C HETATM 197 CC4 UNL 1 4.043 -6.368 -9.855 1.00 0.00 C HETATM 198 N35 UNL 1 4.292 -6.830 -11.036 1.00 0.00 N HETATM 199 O37 UNL 1 4.982 -5.501 -9.307 1.00 0.00 O HETATM 200 CC5 UNL 1 0.673 -7.937 -9.191 1.00 0.00 C HETATM 201 O38 UNL 1 -0.349 -8.565 -9.928 1.00 0.00 O HETATM 202 N36 UNL 1 0.685 -7.975 -7.883 1.00 0.00 N HETATM 203 CC6 UNL 1 -0.362 -8.683 -7.239 1.00 0.00 C HETATM 204 CC7 UNL 1 -0.109 -10.193 -7.498 1.00 0.00 C HETATM 205 CC8 UNL 1 -1.180 -10.949 -6.795 1.00 0.00 C HETATM 206 N37 UNL 1 -2.052 -11.624 -7.437 1.00 0.00 N HETATM 207 O39 UNL 1 -1.222 -10.907 -5.417 1.00 0.00 O HETATM 208 CC9 UNL 1 -0.544 -8.517 -5.809 1.00 0.00 C HETATM 209 O40 UNL 1 0.570 -8.663 -4.984 1.00 0.00 O HETATM 210 N38 UNL 1 -1.697 -8.248 -5.304 1.00 0.00 N HETATM 211 CD0 UNL 1 -2.002 -8.069 -3.930 1.00 0.00 C HETATM 212 CD1 UNL 1 -3.119 -7.135 -3.684 1.00 0.00 C HETATM 213 O41 UNL 1 -4.313 -7.317 -4.345 1.00 0.00 O HETATM 214 N39 UNL 1 -2.967 -6.180 -2.871 1.00 0.00 N HETATM 215 CD2 UNL 1 -3.860 -5.157 -2.457 1.00 0.00 C HETATM 216 CD3 UNL 1 -4.510 -4.413 -3.619 1.00 0.00 C HETATM 217 CD4 UNL 1 -4.981 -5.679 -1.643 1.00 0.00 C HETATM 218 O42 UNL 1 -6.088 -6.201 -2.277 1.00 0.00 O HETATM 219 N40 UNL 1 -4.930 -5.659 -0.374 1.00 0.00 N HETATM 220 CD5 UNL 1 -3.862 -5.166 0.443 1.00 0.00 C HETATM 221 CD6 UNL 1 -4.243 -3.728 0.817 1.00 0.00 C HETATM 222 CD7 UNL 1 -3.175 -3.139 1.701 1.00 0.00 C HETATM 223 S4 UNL 1 -3.588 -1.460 2.192 1.00 0.00 S HETATM 224 CD8 UNL 1 -2.419 -0.763 3.354 1.00 0.00 C HETATM 225 CD9 UNL 1 -3.790 -5.951 1.692 1.00 0.00 C HETATM 226 O43 UNL 1 -4.659 -5.713 2.714 1.00 0.00 O HETATM 227 N41 UNL 1 -2.872 -6.883 1.810 1.00 0.00 N HETATM 228 CE0 UNL 1 -2.794 -7.651 3.036 1.00 0.00 C HETATM 229 CE1 UNL 1 -4.046 -8.507 3.152 1.00 0.00 C HETATM 230 CE2 UNL 1 -1.572 -8.426 3.225 1.00 0.00 C HETATM 231 O44 UNL 1 -1.051 -8.469 4.535 1.00 0.00 O HETATM 232 N42 UNL 1 -0.964 -9.053 2.291 1.00 0.00 N HETATM 233 CE3 UNL 1 0.266 -9.795 2.659 1.00 0.00 C HETATM 234 CE4 UNL 1 -0.205 -10.951 3.509 1.00 0.00 C HETATM 235 CE5 UNL 1 0.883 -11.798 4.044 1.00 0.00 C HETATM 236 CE6 UNL 1 1.422 -11.631 5.322 1.00 0.00 C HETATM 237 N43 UNL 1 2.403 -12.514 5.498 1.00 0.00 N HETATM 238 CE7 UNL 1 2.521 -13.248 4.386 1.00 0.00 C HETATM 239 CE8 UNL 1 3.382 -14.284 4.095 1.00 0.00 C HETATM 240 CE9 UNL 1 3.324 -14.925 2.868 1.00 0.00 C HETATM 241 CF0 UNL 1 2.387 -14.502 1.946 1.00 0.00 C HETATM 242 CF1 UNL 1 1.534 -13.466 2.252 1.00 0.00 C HETATM 243 CF2 UNL 1 1.579 -12.817 3.468 1.00 0.00 C HETATM 244 CF3 UNL 1 0.891 -10.296 1.386 1.00 0.00 C HETATM 245 O45 UNL 1 -0.028 -10.819 0.473 1.00 0.00 O HETATM 246 N44 UNL 1 2.133 -10.255 1.147 1.00 0.00 N HETATM 247 CF4 UNL 1 2.834 -10.699 -0.000 1.00 0.00 C HETATM 248 CF5 UNL 1 1.841 -10.850 -1.169 1.00 0.00 C HETATM 249 CF6 UNL 1 3.862 -9.764 -0.504 1.00 0.00 C HETATM 250 O46 UNL 1 3.483 -8.562 -1.045 1.00 0.00 O HETATM 251 N45 UNL 1 5.111 -10.062 -0.444 1.00 0.00 N HETATM 252 CF7 UNL 1 6.166 -9.189 -0.928 1.00 0.00 C HETATM 253 CF8 UNL 1 6.475 -9.564 -2.368 1.00 0.00 C HETATM 254 O47 UNL 1 7.481 -8.922 -3.054 1.00 0.00 O HETATM 255 N46 UNL 1 5.791 -10.467 -2.901 1.00 0.00 N HETATM 256 CF9 UNL 1 5.768 -11.073 -4.157 1.00 0.00 C HETATM 257 CG0 UNL 1 5.723 -10.154 -5.334 1.00 0.00 C HETATM 258 O48 UNL 1 5.376 -10.728 -6.547 1.00 0.00 O HETATM 259 N47 UNL 1 5.982 -8.925 -5.265 1.00 0.00 N HETATM 260 CG1 UNL 1 5.943 -7.995 -6.398 1.00 0.00 C HETATM 261 CG2 UNL 1 5.973 -6.604 -5.844 1.00 0.00 C HETATM 262 O49 UNL 1 7.070 -6.275 -5.034 1.00 0.00 O HETATM 263 N48 UNL 1 5.089 -5.723 -6.057 1.00 0.00 N HETATM 264 CG3 UNL 1 5.211 -4.382 -5.455 1.00 0.00 C HETATM 265 CG4 UNL 1 5.978 -3.502 -6.340 1.00 0.00 C HETATM 266 CG5 UNL 1 6.230 -2.104 -5.859 1.00 0.00 C HETATM 267 CG6 UNL 1 5.034 -1.298 -5.598 1.00 0.00 C HETATM 268 N49 UNL 1 5.086 -0.307 -6.411 1.00 0.00 N HETATM 269 CG7 UNL 1 6.237 -0.366 -7.219 1.00 0.00 C HETATM 270 N50 UNL 1 6.913 -1.402 -6.916 1.00 0.00 N HETATM 271 CG8 UNL 1 3.749 -3.937 -5.410 1.00 0.00 C HETATM 272 O50 UNL 1 3.281 -3.303 -6.534 1.00 0.00 O HETATM 273 N51 UNL 1 3.156 -4.208 -4.358 1.00 0.00 N HETATM 274 CG9 UNL 1 1.825 -3.966 -3.939 1.00 0.00 C HETATM 275 CH0 UNL 1 0.876 -4.311 -5.041 1.00 0.00 C HETATM 276 CH1 UNL 1 -0.573 -4.062 -4.753 1.00 0.00 C HETATM 277 CH2 UNL 1 -1.344 -4.470 -5.961 1.00 0.00 C HETATM 278 N52 UNL 1 -0.878 -5.299 -6.857 1.00 0.00 N HETATM 279 O51 UNL 1 -2.623 -3.968 -6.175 1.00 0.00 O HETATM 280 CH3 UNL 1 1.615 -4.852 -2.738 1.00 0.00 C HETATM 281 O52 UNL 1 0.698 -5.876 -2.846 1.00 0.00 O HETATM 282 N53 UNL 1 2.233 -4.721 -1.625 1.00 0.00 N HETATM 283 CH4 UNL 1 3.197 -3.700 -1.424 1.00 0.00 C HETATM 284 CH5 UNL 1 4.312 -4.090 -0.470 1.00 0.00 C HETATM 285 O53 UNL 1 5.163 -5.057 -0.954 1.00 0.00 O HETATM 286 N54 UNL 1 4.373 -3.546 0.606 1.00 0.00 N HETATM 287 CH6 UNL 1 5.096 -3.473 1.808 1.00 0.00 C HETATM 288 CH7 UNL 1 5.777 -4.774 2.122 1.00 0.00 C HETATM 289 CH8 UNL 1 4.746 -5.835 2.273 1.00 0.00 C HETATM 290 N55 UNL 1 4.906 -6.690 3.250 1.00 0.00 N HETATM 291 O54 UNL 1 3.646 -5.955 1.449 1.00 0.00 O HETATM 292 CH9 UNL 1 6.101 -2.373 1.770 1.00 0.00 C HETATM 293 O55 UNL 1 6.643 -2.105 0.669 1.00 0.00 O HETATM 294 O56 UNL 1 6.476 -1.599 2.888 1.00 0.00 O HETATM 295 CI0 UNL 1 7.374 -0.573 2.742 1.00 0.00 C HETATM 296 O57 UNL 1 7.855 -0.395 1.596 1.00 0.00 O HETATM 297 CI1 UNL 1 7.796 0.344 3.864 1.00 0.00 C HETATM 298 CI2 UNL 1 9.055 1.043 3.457 1.00 0.00 C HETATM 299 S5 UNL 1 9.538 2.217 4.747 1.00 0.00 S HETATM 300 N56 UNL 1 7.764 -0.347 5.068 1.00 0.00 N HETATM 301 CI3 UNL 1 8.202 -0.343 6.218 1.00 0.00 C HETATM 302 O58 UNL 1 9.053 0.567 6.765 1.00 0.00 O HETATM 303 CI4 UNL 1 7.728 -1.495 7.142 1.00 0.00 C HETATM 304 CI5 UNL 1 8.007 -2.778 6.350 1.00 0.00 C HETATM 305 CI6 UNL 1 9.501 -2.862 6.091 1.00 0.00 C HETATM 306 CI7 UNL 1 9.855 -4.055 5.258 1.00 0.00 C HETATM 307 CI8 UNL 1 9.215 -3.907 3.887 1.00 0.00 C HETATM 308 N57 UNL 1 9.498 -5.005 3.011 1.00 0.00 N HETATM 309 N58 UNL 1 6.378 -1.318 7.388 1.00 0.00 N HETATM 310 CI9 UNL 1 5.405 -1.865 7.923 1.00 0.00 C HETATM 311 O59 UNL 1 5.518 -3.096 8.552 1.00 0.00 O HETATM 312 CJ0 UNL 1 4.065 -1.215 7.911 1.00 0.00 C HETATM 313 N59 UNL 1 3.027 -2.187 8.007 1.00 0.00 N HETATM 314 CJ1 UNL 1 3.843 -0.054 8.773 1.00 0.00 C HETATM 315 CJ2 UNL 1 4.008 -0.192 10.239 1.00 0.00 C HETATM 316 CJ3 UNL 1 5.343 -0.555 10.724 1.00 0.00 C HETATM 317 N60 UNL 1 5.739 0.429 11.492 1.00 0.00 N HETATM 318 CJ4 UNL 1 4.753 1.431 11.550 1.00 0.00 C HETATM 319 N61 UNL 1 3.745 1.098 10.839 1.00 0.00 N HETATM 320 CJ5 UNL 1 7.435 -9.260 -0.158 1.00 0.00 C HETATM 321 CJ6 UNL 1 7.237 -8.812 1.278 1.00 0.00 C HETATM 322 O60 UNL 1 8.048 -10.490 -0.118 1.00 0.00 O HETATM 323 H1 UNL 1 4.283 -4.370 -14.307 1.00 0.00 H HETATM 324 H2 UNL 1 3.365 -5.291 -13.126 1.00 0.00 H HETATM 325 H3 UNL 1 4.052 -3.602 -12.743 1.00 0.00 H HETATM 326 H4 UNL 1 2.121 -2.594 -13.726 1.00 0.00 H HETATM 327 H5 UNL 1 2.300 -3.663 -15.109 1.00 0.00 H HETATM 328 H6 UNL 1 1.013 -5.426 -14.155 1.00 0.00 H HETATM 329 H7 UNL 1 -1.041 -4.255 -14.342 1.00 0.00 H HETATM 330 H8 UNL 1 0.198 -3.311 -15.361 1.00 0.00 H HETATM 331 H9 UNL 1 -0.308 -2.733 -13.748 1.00 0.00 H HETATM 332 H10 UNL 1 -0.467 -4.905 -12.229 1.00 0.00 H HETATM 333 H11 UNL 1 -1.780 -4.328 -10.639 1.00 0.00 H HETATM 334 H12 UNL 1 -0.882 -0.543 -11.824 1.00 0.00 H HETATM 335 H13 UNL 1 -2.458 -1.295 -12.832 1.00 0.00 H HETATM 336 H14 UNL 1 -5.156 -1.859 -10.487 1.00 0.00 H HETATM 337 H15 UNL 1 -4.671 1.149 -10.836 1.00 0.00 H HETATM 338 H16 UNL 1 -6.231 0.336 -10.416 1.00 0.00 H HETATM 339 H17 UNL 1 -6.821 0.118 -13.057 1.00 0.00 H HETATM 340 H18 UNL 1 -7.266 -0.843 -8.342 1.00 0.00 H HETATM 341 H19 UNL 1 -5.139 -1.788 -6.007 1.00 0.00 H HETATM 342 H20 UNL 1 -2.870 1.569 -8.018 1.00 0.00 H HETATM 343 H21 UNL 1 -0.754 -0.954 -5.850 1.00 0.00 H HETATM 344 H22 UNL 1 1.984 2.403 -5.326 1.00 0.00 H HETATM 345 H23 UNL 1 -1.764 3.395 -6.083 1.00 0.00 H HETATM 346 H24 UNL 1 -0.593 5.426 -6.386 1.00 0.00 H HETATM 347 H25 UNL 1 0.339 4.139 -7.148 1.00 0.00 H HETATM 348 H26 UNL 1 0.941 4.744 -5.608 1.00 0.00 H HETATM 349 H27 UNL 1 -2.825 5.202 -5.553 1.00 0.00 H HETATM 350 H28 UNL 1 -2.104 3.664 -1.752 1.00 0.00 H HETATM 351 H29 UNL 1 -4.196 2.926 -2.669 1.00 0.00 H HETATM 352 H30 UNL 1 -4.635 4.559 -3.162 1.00 0.00 H HETATM 353 H31 UNL 1 -4.152 3.560 -0.282 1.00 0.00 H HETATM 354 H32 UNL 1 -4.754 5.253 -0.760 1.00 0.00 H HETATM 355 H33 UNL 1 -6.687 4.327 -1.857 1.00 0.00 H HETATM 356 H34 UNL 1 -6.728 4.029 -0.093 1.00 0.00 H HETATM 357 H35 UNL 1 -5.776 1.690 -0.622 1.00 0.00 H HETATM 358 H36 UNL 1 -5.962 2.083 -2.373 1.00 0.00 H HETATM 359 H37 UNL 1 -8.030 2.032 -0.316 1.00 0.00 H HETATM 360 H38 UNL 1 -7.835 0.990 -1.690 1.00 0.00 H HETATM 361 H39 UNL 1 -1.588 4.568 0.251 1.00 0.00 H HETATM 362 H40 UNL 1 -1.051 8.090 -1.450 1.00 0.00 H HETATM 363 H41 UNL 1 -2.874 8.186 -1.384 1.00 0.00 H HETATM 364 H42 UNL 1 -1.752 10.567 -1.545 1.00 0.00 H HETATM 365 H43 UNL 1 -1.460 9.956 2.327 1.00 0.00 H HETATM 366 H44 UNL 1 -3.896 11.276 1.046 1.00 0.00 H HETATM 367 H45 UNL 1 -3.922 9.864 2.102 1.00 0.00 H HETATM 368 H46 UNL 1 -4.093 13.668 2.233 1.00 0.00 H HETATM 369 H47 UNL 1 -4.077 14.516 4.695 1.00 0.00 H HETATM 370 H48 UNL 1 -3.565 13.365 7.239 1.00 0.00 H HETATM 371 H49 UNL 1 -2.971 11.305 8.325 1.00 0.00 H HETATM 372 H50 UNL 1 -2.603 9.260 6.904 1.00 0.00 H HETATM 373 H51 UNL 1 -2.820 9.329 4.526 1.00 0.00 H HETATM 374 H52 UNL 1 0.204 13.229 -0.205 1.00 0.00 H HETATM 375 H53 UNL 1 -1.005 13.236 3.601 1.00 0.00 H HETATM 376 H54 UNL 1 1.673 13.892 2.259 1.00 0.00 H HETATM 377 H55 UNL 1 0.318 14.966 2.615 1.00 0.00 H HETATM 378 H56 UNL 1 -0.226 13.492 5.516 1.00 0.00 H HETATM 379 H57 UNL 1 1.401 11.420 0.869 1.00 0.00 H HETATM 380 H58 UNL 1 1.417 9.823 4.727 1.00 0.00 H HETATM 381 H59 UNL 1 1.971 6.324 1.545 1.00 0.00 H HETATM 382 H60 UNL 1 0.258 7.530 5.075 1.00 0.00 H HETATM 383 H61 UNL 1 1.661 5.131 3.720 1.00 0.00 H HETATM 384 H62 UNL 1 1.007 5.066 5.375 1.00 0.00 H HETATM 385 H63 UNL 1 2.975 5.638 5.840 1.00 0.00 H HETATM 386 H64 UNL 1 -2.194 6.951 5.929 1.00 0.00 H HETATM 387 H65 UNL 1 -2.113 4.527 2.598 1.00 0.00 H HETATM 388 H66 UNL 1 -4.091 5.972 1.867 1.00 0.00 H HETATM 389 H67 UNL 1 -2.785 6.986 2.478 1.00 0.00 H HETATM 390 H68 UNL 1 -5.215 8.073 3.527 1.00 0.00 H HETATM 391 H69 UNL 1 -6.220 4.224 2.230 1.00 0.00 H HETATM 392 H70 UNL 1 -4.986 2.353 5.175 1.00 0.00 H HETATM 393 H71 UNL 1 -6.042 2.063 2.326 1.00 0.00 H HETATM 394 H72 UNL 1 -4.575 1.216 2.973 1.00 0.00 H HETATM 395 H73 UNL 1 -7.369 0.690 3.231 1.00 0.00 H HETATM 396 H74 UNL 1 -9.670 3.803 3.746 1.00 0.00 H HETATM 397 H75 UNL 1 -6.750 5.430 5.403 1.00 0.00 H HETATM 398 H76 UNL 1 -9.735 4.894 5.903 1.00 0.00 H HETATM 399 H77 UNL 1 -8.941 6.323 6.556 1.00 0.00 H HETATM 400 H78 UNL 1 -8.976 4.676 8.247 1.00 0.00 H HETATM 401 H79 UNL 1 -9.015 2.349 6.841 1.00 0.00 H HETATM 402 H80 UNL 1 -5.200 3.585 8.084 1.00 0.00 H HETATM 403 H81 UNL 1 -6.667 8.146 5.790 1.00 0.00 H HETATM 404 H82 UNL 1 -7.469 9.409 3.600 1.00 0.00 H HETATM 405 H83 UNL 1 -9.716 10.044 2.896 1.00 0.00 H HETATM 406 H84 UNL 1 -10.305 8.361 3.377 1.00 0.00 H HETATM 407 H85 UNL 1 -10.750 10.051 5.058 1.00 0.00 H HETATM 408 H86 UNL 1 -9.700 8.800 5.714 1.00 0.00 H HETATM 409 H87 UNL 1 -9.052 11.653 4.845 1.00 0.00 H HETATM 410 H88 UNL 1 -7.718 10.564 5.249 1.00 0.00 H HETATM 411 H89 UNL 1 -8.930 10.170 7.529 1.00 0.00 H HETATM 412 H90 UNL 1 -10.181 11.286 6.927 1.00 0.00 H HETATM 413 H91 UNL 1 -7.253 11.745 7.256 1.00 0.00 H HETATM 414 H92 UNL 1 -8.376 12.077 8.434 1.00 0.00 H HETATM 415 H93 UNL 1 -7.534 6.366 0.289 1.00 0.00 H HETATM 416 H94 UNL 1 -6.366 10.014 0.960 1.00 0.00 H HETATM 417 H95 UNL 1 -7.951 10.355 0.130 1.00 0.00 H HETATM 418 H96 UNL 1 -5.817 7.208 -3.001 1.00 0.00 H HETATM 419 H97 UNL 1 -5.393 10.954 -2.700 1.00 0.00 H HETATM 420 H98 UNL 1 -6.760 8.818 -4.341 1.00 0.00 H HETATM 421 H99 UNL 1 -7.342 10.338 -3.622 1.00 0.00 H HETATM 422 HA0 UNL 1 -5.207 11.869 -5.309 1.00 0.00 H HETATM 423 HA1 UNL 1 -4.118 7.357 -4.911 1.00 0.00 H HETATM 424 HA2 UNL 1 -1.789 10.658 -4.188 1.00 0.00 H HETATM 425 HA3 UNL 1 0.882 8.094 -6.284 1.00 0.00 H HETATM 426 HA4 UNL 1 1.788 8.482 -2.668 1.00 0.00 H HETATM 427 HA5 UNL 1 3.291 6.514 -0.806 1.00 0.00 H HETATM 428 HA6 UNL 1 0.850 5.057 -0.187 1.00 0.00 H HETATM 429 HA7 UNL 1 0.131 4.469 -1.704 1.00 0.00 H HETATM 430 HA8 UNL 1 0.282 3.072 0.886 1.00 0.00 H HETATM 431 HA9 UNL 1 3.914 2.267 0.521 1.00 0.00 H HETATM 432 HB0 UNL 1 4.224 2.733 -1.782 1.00 0.00 H HETATM 433 HB1 UNL 1 2.973 1.571 -2.295 1.00 0.00 H HETATM 434 HB2 UNL 1 6.779 0.328 -1.907 1.00 0.00 H HETATM 435 HB3 UNL 1 4.903 -1.397 -1.348 1.00 0.00 H HETATM 436 HB4 UNL 1 1.174 1.266 3.108 1.00 0.00 H HETATM 437 HB5 UNL 1 0.378 -0.977 1.540 1.00 0.00 H HETATM 438 HB6 UNL 1 1.861 -1.691 0.910 1.00 0.00 H HETATM 439 HB7 UNL 1 0.081 -3.194 1.630 1.00 0.00 H HETATM 440 HB8 UNL 1 2.340 -2.603 5.133 1.00 0.00 H HETATM 441 HB9 UNL 1 1.124 -5.213 3.955 1.00 0.00 H HETATM 442 HC0 UNL 1 2.711 -4.517 3.653 1.00 0.00 H HETATM 443 HC1 UNL 1 0.517 -6.430 6.003 1.00 0.00 H HETATM 444 HC2 UNL 1 1.392 -7.645 7.968 1.00 0.00 H HETATM 445 HC3 UNL 1 4.684 -7.377 9.318 1.00 0.00 H HETATM 446 HC4 UNL 1 5.129 -5.777 7.544 1.00 0.00 H HETATM 447 HC5 UNL 1 4.362 -4.528 5.591 1.00 0.00 H HETATM 448 HC6 UNL 1 -1.740 -4.406 4.529 1.00 0.00 H HETATM 449 HC7 UNL 1 0.033 -2.816 7.905 1.00 0.00 H HETATM 450 HC8 UNL 1 -1.000 -4.955 8.064 1.00 0.00 H HETATM 451 HC9 UNL 1 -1.664 -3.831 9.245 1.00 0.00 H HETATM 452 HD0 UNL 1 -3.947 -2.894 8.834 1.00 0.00 H HETATM 453 HD1 UNL 1 -6.268 -3.397 8.085 1.00 0.00 H HETATM 454 HD2 UNL 1 -7.264 -4.734 5.575 1.00 0.00 H HETATM 455 HD3 UNL 1 -4.731 -6.459 5.628 1.00 0.00 H HETATM 456 HD4 UNL 1 -2.495 -5.992 6.343 1.00 0.00 H HETATM 457 HD5 UNL 1 -3.661 0.054 6.997 1.00 0.00 H HETATM 458 HD6 UNL 1 -2.784 -0.579 10.038 1.00 0.00 H HETATM 459 HD7 UNL 1 -0.283 -0.574 10.843 1.00 0.00 H HETATM 460 HD8 UNL 1 -1.189 -1.989 10.692 1.00 0.00 H HETATM 461 HD9 UNL 1 -2.415 1.529 9.120 1.00 0.00 H HETATM 462 HE0 UNL 1 -1.383 1.409 10.579 1.00 0.00 H HETATM 463 HE1 UNL 1 0.622 0.948 9.241 1.00 0.00 H HETATM 464 HE2 UNL 1 -0.436 1.052 7.718 1.00 0.00 H HETATM 465 HE3 UNL 1 0.861 3.098 8.133 1.00 0.00 H HETATM 466 HE4 UNL 1 0.151 3.297 9.743 1.00 0.00 H HETATM 467 HE5 UNL 1 -0.975 4.683 8.011 1.00 0.00 H HETATM 468 HE6 UNL 1 -2.141 3.490 8.643 1.00 0.00 H HETATM 469 HE7 UNL 1 -0.647 3.592 6.126 1.00 0.00 H HETATM 470 HE8 UNL 1 -2.281 3.055 6.409 1.00 0.00 H HETATM 471 HE9 UNL 1 2.372 7.107 -5.347 1.00 0.00 H HETATM 472 HF0 UNL 1 3.177 9.815 -4.152 1.00 0.00 H HETATM 473 HF1 UNL 1 2.800 9.406 -5.829 1.00 0.00 H HETATM 474 HF2 UNL 1 4.326 8.801 -5.166 1.00 0.00 H HETATM 475 HF3 UNL 1 4.290 7.462 -3.036 1.00 0.00 H HETATM 476 HF4 UNL 1 4.531 6.608 -4.554 1.00 0.00 H HETATM 477 HF5 UNL 1 3.397 5.869 -3.431 1.00 0.00 H HETATM 478 HF6 UNL 1 -0.969 10.214 -6.368 1.00 0.00 H HETATM 479 HF7 UNL 1 -1.249 8.204 -7.500 1.00 0.00 H HETATM 480 HF8 UNL 1 -2.972 8.105 -7.066 1.00 0.00 H HETATM 481 HF9 UNL 1 -1.708 7.439 -5.956 1.00 0.00 H HETATM 482 HG0 UNL 1 -3.585 9.763 -6.839 1.00 0.00 H HETATM 483 HG1 UNL 1 3.343 11.113 4.381 1.00 0.00 H HETATM 484 HG2 UNL 1 5.097 9.999 2.734 1.00 0.00 H HETATM 485 HG3 UNL 1 4.097 11.362 2.235 1.00 0.00 H HETATM 486 HG4 UNL 1 3.583 9.733 1.717 1.00 0.00 H HETATM 487 HG5 UNL 1 3.300 8.886 5.610 1.00 0.00 H HETATM 488 HG6 UNL 1 4.347 8.215 4.241 1.00 0.00 H HETATM 489 HG7 UNL 1 4.878 9.619 5.214 1.00 0.00 H HETATM 490 HG8 UNL 1 -2.560 -1.089 -4.313 1.00 0.00 H HETATM 491 HG9 UNL 1 -0.779 0.420 -2.542 1.00 0.00 H HETATM 492 HH0 UNL 1 0.147 -0.705 -3.678 1.00 0.00 H HETATM 493 HH1 UNL 1 -1.072 -1.318 -2.559 1.00 0.00 H HETATM 494 HH2 UNL 1 -2.449 1.211 -3.022 1.00 0.00 H HETATM 495 HH3 UNL 1 -6.878 -0.142 -6.488 1.00 0.00 H HETATM 496 HH4 UNL 1 -5.357 0.342 -3.870 1.00 0.00 H HETATM 497 HH5 UNL 1 -7.102 0.598 -4.244 1.00 0.00 H HETATM 498 HH6 UNL 1 -6.418 -1.031 -4.266 1.00 0.00 H HETATM 499 HH7 UNL 1 -6.438 2.063 -6.160 1.00 0.00 H HETATM 500 HH8 UNL 1 0.012 0.287 -9.720 1.00 0.00 H HETATM 501 HH9 UNL 1 0.836 -0.872 -8.028 1.00 0.00 H HETATM 502 HI0 UNL 1 -0.318 -2.144 -8.546 1.00 0.00 H HETATM 503 HI1 UNL 1 1.465 -2.228 -8.962 1.00 0.00 H HETATM 504 HI2 UNL 1 1.918 -1.460 -11.449 1.00 0.00 H HETATM 505 HI3 UNL 1 2.395 -0.201 -10.286 1.00 0.00 H HETATM 506 HI4 UNL 1 0.440 1.085 -11.761 1.00 0.00 H HETATM 507 HI5 UNL 1 2.241 1.101 -12.113 1.00 0.00 H HETATM 508 HI6 UNL 1 1.157 -0.016 -13.004 1.00 0.00 H HETATM 509 HI7 UNL 1 2.709 -3.503 -10.792 1.00 0.00 H HETATM 510 HI8 UNL 1 2.231 -8.099 -10.632 1.00 0.00 H HETATM 511 HI9 UNL 1 2.478 -5.862 -8.513 1.00 0.00 H HETATM 512 HJ0 UNL 1 3.067 -7.511 -8.339 1.00 0.00 H HETATM 513 HJ1 UNL 1 5.118 -6.608 -11.599 1.00 0.00 H HETATM 514 HJ2 UNL 1 5.959 -5.626 -9.423 1.00 0.00 H HETATM 515 HJ3 UNL 1 -0.051 -9.164 -10.674 1.00 0.00 H HETATM 516 HJ4 UNL 1 -1.323 -8.402 -7.759 1.00 0.00 H HETATM 517 HJ5 UNL 1 -0.047 -10.418 -8.561 1.00 0.00 H HETATM 518 HJ6 UNL 1 0.867 -10.445 -7.041 1.00 0.00 H HETATM 519 HJ7 UNL 1 -2.135 -11.736 -8.450 1.00 0.00 H HETATM 520 HJ8 UNL 1 -2.077 -11.047 -4.912 1.00 0.00 H HETATM 521 HJ9 UNL 1 0.576 -8.592 -3.991 1.00 0.00 H HETATM 522 HK0 UNL 1 -2.304 -9.097 -3.537 1.00 0.00 H HETATM 523 HK1 UNL 1 -1.134 -7.806 -3.293 1.00 0.00 H HETATM 524 HK2 UNL 1 -4.724 -8.209 -4.568 1.00 0.00 H HETATM 525 HK3 UNL 1 -3.278 -4.416 -1.832 1.00 0.00 H HETATM 526 HK4 UNL 1 -5.506 -4.002 -3.365 1.00 0.00 H HETATM 527 HK5 UNL 1 -3.868 -3.497 -3.775 1.00 0.00 H HETATM 528 HK6 UNL 1 -4.603 -5.016 -4.526 1.00 0.00 H HETATM 529 HK7 UNL 1 -6.975 -6.348 -1.831 1.00 0.00 H HETATM 530 HK8 UNL 1 -2.874 -5.124 -0.052 1.00 0.00 H HETATM 531 HK9 UNL 1 -5.215 -3.725 1.344 1.00 0.00 H HETATM 532 HL0 UNL 1 -4.346 -3.130 -0.088 1.00 0.00 H HETATM 533 HL1 UNL 1 -2.255 -3.083 1.081 1.00 0.00 H HETATM 534 HL2 UNL 1 -2.987 -3.766 2.580 1.00 0.00 H HETATM 535 HL3 UNL 1 -1.388 -1.045 3.130 1.00 0.00 H HETATM 536 HL4 UNL 1 -2.646 -1.131 4.386 1.00 0.00 H HETATM 537 HL5 UNL 1 -2.446 0.345 3.400 1.00 0.00 H HETATM 538 HL6 UNL 1 -5.560 -5.271 2.656 1.00 0.00 H HETATM 539 HL7 UNL 1 -2.904 -6.881 3.862 1.00 0.00 H HETATM 540 HL8 UNL 1 -3.944 -9.200 4.007 1.00 0.00 H HETATM 541 HL9 UNL 1 -4.313 -9.020 2.213 1.00 0.00 H HETATM 542 HM0 UNL 1 -4.886 -7.840 3.409 1.00 0.00 H HETATM 543 HM1 UNL 1 -1.634 -8.312 5.333 1.00 0.00 H HETATM 544 HM2 UNL 1 0.907 -9.099 3.192 1.00 0.00 H HETATM 545 HM3 UNL 1 -0.947 -10.682 4.278 1.00 0.00 H HETATM 546 HM4 UNL 1 -0.806 -11.599 2.786 1.00 0.00 H HETATM 547 HM5 UNL 1 1.094 -10.906 6.042 1.00 0.00 H HETATM 548 HM6 UNL 1 2.983 -12.614 6.364 1.00 0.00 H HETATM 549 HM7 UNL 1 4.103 -14.598 4.825 1.00 0.00 H HETATM 550 HM8 UNL 1 4.006 -15.730 2.668 1.00 0.00 H HETATM 551 HM9 UNL 1 2.338 -15.006 0.974 1.00 0.00 H HETATM 552 HN0 UNL 1 0.792 -13.135 1.555 1.00 0.00 H HETATM 553 HN1 UNL 1 -0.754 -10.235 0.061 1.00 0.00 H HETATM 554 HN2 UNL 1 3.288 -11.710 0.209 1.00 0.00 H HETATM 555 HN3 UNL 1 2.430 -10.886 -2.139 1.00 0.00 H HETATM 556 HN4 UNL 1 1.333 -11.813 -1.065 1.00 0.00 H HETATM 557 HN5 UNL 1 1.201 -9.965 -1.283 1.00 0.00 H HETATM 558 HN6 UNL 1 3.339 -7.707 -0.561 1.00 0.00 H HETATM 559 HN7 UNL 1 5.784 -8.154 -0.908 1.00 0.00 H HETATM 560 HN8 UNL 1 8.276 -9.398 -3.470 1.00 0.00 H HETATM 561 HN9 UNL 1 4.926 -11.794 -4.221 1.00 0.00 H HETATM 562 HO0 UNL 1 6.733 -11.656 -4.294 1.00 0.00 H HETATM 563 HO1 UNL 1 5.818 -10.443 -7.386 1.00 0.00 H HETATM 564 HO2 UNL 1 4.979 -8.189 -6.939 1.00 0.00 H HETATM 565 HO3 UNL 1 6.766 -8.220 -7.070 1.00 0.00 H HETATM 566 HO4 UNL 1 7.911 -5.959 -5.524 1.00 0.00 H HETATM 567 HO5 UNL 1 5.628 -4.438 -4.431 1.00 0.00 H HETATM 568 HO6 UNL 1 5.449 -3.408 -7.323 1.00 0.00 H HETATM 569 HO7 UNL 1 6.988 -3.966 -6.496 1.00 0.00 H HETATM 570 HO8 UNL 1 6.877 -2.118 -4.926 1.00 0.00 H HETATM 571 HO9 UNL 1 4.216 -1.408 -4.889 1.00 0.00 H HETATM 572 HP0 UNL 1 6.457 0.402 -7.975 1.00 0.00 H HETATM 573 HP1 UNL 1 3.048 -3.822 -7.368 1.00 0.00 H HETATM 574 HP2 UNL 1 1.678 -2.922 -3.621 1.00 0.00 H HETATM 575 HP3 UNL 1 1.126 -3.620 -5.903 1.00 0.00 H HETATM 576 HP4 UNL 1 0.990 -5.365 -5.372 1.00 0.00 H HETATM 577 HP5 UNL 1 -0.893 -4.628 -3.885 1.00 0.00 H HETATM 578 HP6 UNL 1 -0.778 -2.974 -4.608 1.00 0.00 H HETATM 579 HP7 UNL 1 -1.473 -5.542 -7.695 1.00 0.00 H HETATM 580 HP8 UNL 1 -3.370 -4.492 -6.561 1.00 0.00 H HETATM 581 HP9 UNL 1 -0.055 -6.011 -2.156 1.00 0.00 H HETATM 582 HQ0 UNL 1 2.697 -2.800 -1.010 1.00 0.00 H HETATM 583 HQ1 UNL 1 3.718 -3.343 -2.342 1.00 0.00 H HETATM 584 HQ2 UNL 1 6.142 -5.122 -0.894 1.00 0.00 H HETATM 585 HQ3 UNL 1 4.459 -3.244 2.706 1.00 0.00 H HETATM 586 HQ4 UNL 1 6.580 -5.043 1.435 1.00 0.00 H HETATM 587 HQ5 UNL 1 6.276 -4.694 3.141 1.00 0.00 H HETATM 588 HQ6 UNL 1 4.195 -7.431 3.366 1.00 0.00 H HETATM 589 HQ7 UNL 1 2.840 -6.497 1.621 1.00 0.00 H HETATM 590 HQ8 UNL 1 6.996 1.164 3.863 1.00 0.00 H HETATM 591 HQ9 UNL 1 9.874 0.260 3.452 1.00 0.00 H HETATM 592 HR0 UNL 1 8.979 1.550 2.484 1.00 0.00 H HETATM 593 HR1 UNL 1 8.371 2.808 5.328 1.00 0.00 H HETATM 594 HR2 UNL 1 9.047 0.853 7.744 1.00 0.00 H HETATM 595 HR3 UNL 1 8.394 -1.486 8.021 1.00 0.00 H HETATM 596 HR4 UNL 1 7.708 -3.625 6.962 1.00 0.00 H HETATM 597 HR5 UNL 1 7.484 -2.658 5.411 1.00 0.00 H HETATM 598 HR6 UNL 1 9.795 -1.953 5.534 1.00 0.00 H HETATM 599 HR7 UNL 1 10.066 -2.854 7.048 1.00 0.00 H HETATM 600 HR8 UNL 1 9.527 -5.015 5.731 1.00 0.00 H HETATM 601 HR9 UNL 1 10.948 -4.056 5.090 1.00 0.00 H HETATM 602 HS0 UNL 1 8.131 -3.781 3.974 1.00 0.00 H HETATM 603 HS1 UNL 1 9.576 -2.963 3.395 1.00 0.00 H HETATM 604 HS2 UNL 1 9.570 -5.908 3.494 1.00 0.00 H HETATM 605 HS3 UNL 1 8.843 -5.026 2.187 1.00 0.00 H HETATM 606 HS4 UNL 1 4.748 -3.553 8.985 1.00 0.00 H HETATM 607 HS5 UNL 1 3.981 -0.868 6.790 1.00 0.00 H HETATM 608 HS6 UNL 1 2.867 -2.621 8.915 1.00 0.00 H HETATM 609 HS7 UNL 1 2.194 -1.955 7.436 1.00 0.00 H HETATM 610 HS8 UNL 1 2.793 0.309 8.584 1.00 0.00 H HETATM 611 HS9 UNL 1 4.563 0.768 8.446 1.00 0.00 H HETATM 612 HT0 UNL 1 3.226 -0.897 10.669 1.00 0.00 H HETATM 613 HT1 UNL 1 5.942 -1.424 10.544 1.00 0.00 H HETATM 614 HT2 UNL 1 4.816 2.382 12.125 1.00 0.00 H HETATM 615 HT3 UNL 1 8.183 -8.524 -0.579 1.00 0.00 H HETATM 616 HT4 UNL 1 8.181 -8.753 1.826 1.00 0.00 H HETATM 617 HT5 UNL 1 6.816 -7.766 1.228 1.00 0.00 H HETATM 618 HT6 UNL 1 6.478 -9.451 1.756 1.00 0.00 H HETATM 619 HT7 UNL 1 8.998 -10.441 -0.368 1.00 0.00 H CONECT 1 2 323 324 325 CONECT 2 3 326 327 CONECT 3 4 5 328 CONECT 4 329 330 331 CONECT 5 6 192 332 CONECT 6 7 7 CONECT 7 8 9 CONECT 8 333 CONECT 9 10 188 334 CONECT 10 11 11 CONECT 11 12 13 CONECT 12 335 CONECT 13 14 16 336 CONECT 14 15 337 338 CONECT 15 339 CONECT 16 17 17 CONECT 17 18 19 CONECT 18 340 CONECT 19 20 185 341 CONECT 20 21 21 CONECT 21 22 23 CONECT 22 342 CONECT 23 24 182 343 CONECT 24 25 25 CONECT 25 26 27 CONECT 26 344 CONECT 27 28 29 345 CONECT 28 346 347 348 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 349 CONECT 32 33 38 350 CONECT 33 34 351 352 CONECT 34 35 353 354 CONECT 35 36 355 356 CONECT 36 37 357 358 CONECT 37 359 360 CONECT 38 39 39 CONECT 39 40 41 CONECT 40 361 CONECT 41 42 362 363 CONECT 42 43 43 CONECT 43 44 45 CONECT 44 364 CONECT 45 46 56 365 CONECT 46 47 366 367 CONECT 47 48 48 55 CONECT 48 49 368 CONECT 49 50 369 CONECT 50 51 51 55 CONECT 51 52 370 CONECT 52 53 53 371 CONECT 53 54 372 CONECT 54 55 55 373 CONECT 56 57 57 CONECT 57 58 59 CONECT 58 374 CONECT 59 60 64 375 CONECT 60 61 376 377 CONECT 61 62 62 63 CONECT 63 378 CONECT 64 65 65 CONECT 65 66 67 CONECT 66 379 CONECT 67 68 179 380 CONECT 68 69 69 CONECT 69 70 71 CONECT 70 381 CONECT 71 72 74 382 CONECT 72 73 383 384 CONECT 73 385 CONECT 74 75 75 CONECT 75 76 77 CONECT 76 386 CONECT 77 78 80 387 CONECT 78 79 388 389 CONECT 79 390 CONECT 80 81 81 CONECT 81 82 83 CONECT 82 391 CONECT 83 84 86 392 CONECT 84 85 393 394 CONECT 85 395 CONECT 86 87 87 CONECT 87 88 89 CONECT 88 396 CONECT 89 90 96 397 CONECT 90 91 398 399 CONECT 91 92 95 400 CONECT 92 93 93 401 CONECT 93 94 CONECT 94 95 95 402 CONECT 96 97 97 CONECT 97 98 99 CONECT 98 403 CONECT 99 100 105 404 CONECT 100 101 405 406 CONECT 101 102 407 408 CONECT 102 103 409 410 CONECT 103 104 411 412 CONECT 104 413 414 CONECT 105 106 106 CONECT 106 107 108 CONECT 107 415 CONECT 108 109 416 417 CONECT 109 110 110 CONECT 110 111 112 CONECT 111 418 CONECT 112 113 115 419 CONECT 113 114 420 421 CONECT 114 422 CONECT 115 116 116 CONECT 116 117 118 CONECT 117 423 CONECT 118 119 176 424 CONECT 119 120 120 CONECT 120 121 122 CONECT 121 425 CONECT 122 123 173 426 CONECT 123 124 124 CONECT 124 125 126 CONECT 125 427 CONECT 126 127 428 429 CONECT 127 128 128 CONECT 128 129 130 CONECT 129 430 CONECT 130 131 135 431 CONECT 131 132 432 433 CONECT 132 133 133 134 CONECT 133 434 CONECT 134 435 CONECT 135 136 136 CONECT 136 137 138 CONECT 137 436 CONECT 138 139 437 438 CONECT 139 140 140 CONECT 140 141 142 CONECT 141 439 CONECT 142 143 151 440 CONECT 143 144 441 442 CONECT 144 145 145 150 CONECT 145 146 443 CONECT 146 147 147 444 CONECT 147 148 149 CONECT 148 445 CONECT 149 150 150 446 CONECT 150 447 CONECT 151 152 152 CONECT 152 153 154 CONECT 153 448 CONECT 154 155 163 449 CONECT 155 156 450 451 CONECT 156 157 157 162 CONECT 157 158 452 CONECT 158 159 159 453 CONECT 159 160 161 CONECT 160 454 CONECT 161 162 162 455 CONECT 162 456 CONECT 163 164 164 CONECT 164 165 166 CONECT 165 457 CONECT 166 167 168 458 CONECT 167 459 460 CONECT 168 169 461 462 CONECT 169 170 463 464 CONECT 170 171 465 466 CONECT 171 172 467 468 CONECT 172 469 470 CONECT 173 174 175 471 CONECT 174 472 473 474 CONECT 175 475 476 477 CONECT 176 177 178 478 CONECT 177 479 480 481 CONECT 178 482 CONECT 179 180 181 483 CONECT 180 484 485 486 CONECT 181 487 488 489 CONECT 182 183 184 490 CONECT 183 491 492 493 CONECT 184 494 CONECT 185 186 187 495 CONECT 186 496 497 498 CONECT 187 499 CONECT 188 189 190 500 CONECT 189 501 502 503 CONECT 190 191 504 505 CONECT 191 506 507 508 CONECT 192 193 194 194 CONECT 193 509 CONECT 194 195 CONECT 195 196 200 510 CONECT 196 197 511 512 CONECT 197 198 198 199 CONECT 198 513 CONECT 199 514 CONECT 200 201 202 202 CONECT 201 515 CONECT 202 203 CONECT 203 204 208 516 CONECT 204 205 517 518 CONECT 205 206 206 207 CONECT 206 519 CONECT 207 520 CONECT 208 209 210 210 CONECT 209 521 CONECT 210 211 CONECT 211 212 522 523 CONECT 212 213 214 214 CONECT 213 524 CONECT 214 215 CONECT 215 216 217 525 CONECT 216 526 527 528 CONECT 217 218 219 219 CONECT 218 529 CONECT 219 220 CONECT 220 221 225 530 CONECT 221 222 531 532 CONECT 222 223 533 534 CONECT 223 224 CONECT 224 535 536 537 CONECT 225 226 227 227 CONECT 226 538 CONECT 227 228 CONECT 228 229 230 539 CONECT 229 540 541 542 CONECT 230 231 232 232 CONECT 231 543 CONECT 232 233 CONECT 233 234 244 544 CONECT 234 235 545 546 CONECT 235 236 236 243 CONECT 236 237 547 CONECT 237 238 548 CONECT 238 239 239 243 CONECT 239 240 549 CONECT 240 241 241 550 CONECT 241 242 551 CONECT 242 243 243 552 CONECT 244 245 246 246 CONECT 245 553 CONECT 246 247 CONECT 247 248 249 554 CONECT 248 555 556 557 CONECT 249 250 251 251 CONECT 250 558 CONECT 251 252 CONECT 252 253 320 559 CONECT 253 254 255 255 CONECT 254 560 CONECT 255 256 CONECT 256 257 561 562 CONECT 257 258 259 259 CONECT 258 563 CONECT 259 260 CONECT 260 261 564 565 CONECT 261 262 263 263 CONECT 262 566 CONECT 263 264 CONECT 264 265 271 567 CONECT 265 266 568 569 CONECT 266 267 270 570 CONECT 267 268 268 571 CONECT 268 269 CONECT 269 270 270 572 CONECT 271 272 273 273 CONECT 272 573 CONECT 273 274 CONECT 274 275 280 574 CONECT 275 276 575 576 CONECT 276 277 577 578 CONECT 277 278 278 279 CONECT 278 579 CONECT 279 580 CONECT 280 281 282 282 CONECT 281 581 CONECT 282 283 CONECT 283 284 582 583 CONECT 284 285 286 286 CONECT 285 584 CONECT 286 287 CONECT 287 288 292 585 CONECT 288 289 586 587 CONECT 289 290 290 291 CONECT 290 588 CONECT 291 589 CONECT 292 293 293 294 CONECT 294 295 CONECT 295 296 296 297 CONECT 297 298 300 590 CONECT 298 299 591 592 CONECT 299 593 CONECT 300 301 301 CONECT 301 302 303 CONECT 302 594 CONECT 303 304 309 595 CONECT 304 305 596 597 CONECT 305 306 598 599 CONECT 306 307 600 601 CONECT 307 308 602 603 CONECT 308 604 605 CONECT 309 310 310 CONECT 310 311 312 CONECT 311 606 CONECT 312 313 314 607 CONECT 313 608 609 CONECT 314 315 610 611 CONECT 315 316 319 612 CONECT 316 317 317 613 CONECT 317 318 CONECT 318 319 319 614 CONECT 320 321 322 615 CONECT 321 616 617 618 CONECT 322 619 END SMILES for HMDB0303657 (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)CN=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)CN=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)CN=C(O)[C@]([H])(CS)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]([H])(CC(O)=N)N=C(O)CN=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)=NCC(O)=NCC(O)=N[C@@]([H])(CC1([H])C=NC=N1)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=NCC(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 HMDB0303657 (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)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,106?,107?,108?,113-,114-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1 3D Structure for HMDB0303657 (Pediocin AcH) | |||||||||||||||
| Synonyms |
| |||||||||||||||
| Chemical Formula | C196H297N61O60S5 | |||||||||||||||
| Average Molecular Weight | 4628.2 | |||||||||||||||
| Monoisotopic Molecular Weight | 4625.066781877 | |||||||||||||||
| 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)CN=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)CN=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)CN=C(O)[C@]([H])(CS)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]([H])(CC(O)=N)N=C(O)CN=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)=NCC(O)=NCC(O)=N[C@@]([H])(CC1([H])C=NC=N1)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=NCC(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)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,106?,107?,108?,113-,114-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1 | |||||||||||||||
| InChI Key | FLTWKHKMXZLDNR-CVMNUACMSA-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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Ontology | ||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||
| Disposition | Not Available | |||||||||||||||
| Process | Not Available | |||||||||||||||
| Role | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||
| Spectra | ||||||||||||||||
| Biological Properties | ||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||
| Pathways |
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| 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 | FDB017588 | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 17287842 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 16131130 | |||||||||||||||
| 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 | Not Available | |||||||||||||||
