Showing metabocard for CL(i-12:0/i-22:0/i-24:0/i-21:0) (HMDB0089191)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-05-17 04:29:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:15:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0089191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CL(i-12:0/i-22:0/i-24:0/i-21:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CL(i-12:0/i-22:0/i-24:0/i-21:0) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(i-12:0/i-22:0/i-24:0/i-21:0) contains one chain of 10-methylundecanoic acid at the C1 position, one chain of 20-methylheneicosanoic acid at the C2 position, one chain of 22-methyltricosanoic acid at the C3 position, one chain of 19-methyleicosanoic acid at the C4 position fatty acids. Cardiolipins are known to be present in all mammalian cells, especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP-DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID: 16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID: 16442164 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))1'-[1-10-methylundecanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-19-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/i-22:0/i-24:0/i-21:0) Mrv1652308091913532D 110109 0 0 0 0 999 V2000 28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9207 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3231 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6089 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8948 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4666 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7525 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3242 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6313 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9172 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -10.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0045 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5763 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8621 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1480 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7198 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 -11.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 6 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 9 13 1 6 0 0 0 9 14 1 1 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 1 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 12 28 1 0 0 0 0 22 64 1 0 0 0 0 13 41 1 0 0 0 0 23 89 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 M END 3D MOL for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))HMDB0089191 RDKit 3D CL(i-12:0/i-22:0/i-24:0/i-21:0) 279278 0 0 0 0 0 0 0 0999 V2000 3.3913 -9.1218 -12.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -10.0573 -12.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -11.2373 -13.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -10.4569 -11.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -11.1457 -10.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -11.5294 -9.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -10.3542 -8.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -10.8231 -6.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -9.6997 -5.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 -9.0112 -6.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -7.8940 -5.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 -7.1705 -5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -6.0686 -4.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -5.3020 -4.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0111 -4.5869 -5.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 -3.8285 -5.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7041 -3.1066 -6.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7304 -2.0089 -7.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2247 -1.3433 -8.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -0.2190 -8.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 0.9104 -7.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 1.9896 -8.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 3.1979 -7.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 3.0131 -6.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 3.7790 -5.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 2.0777 -6.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 2.0174 -4.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 0.9395 -4.7180 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3446 1.0406 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 0.1617 -3.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 0.2816 -1.7072 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4193 -1.0694 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 1.2253 -0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 1.0193 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 2.3974 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.0515 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 4.4318 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.5729 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.2085 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 2.6230 0.8404 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3337 1.1233 0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 3.2517 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 3.0228 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.1450 3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 3.5196 4.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0661 4.9105 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 5.8121 4.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 7.1468 3.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 7.6775 3.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 7.9389 3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 8.4124 4.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 9.1376 4.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9505 9.6537 5.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1535 10.3172 4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1163 10.8937 5.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5303 11.9609 6.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5688 12.4678 7.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7827 13.0168 6.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7445 13.5101 8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5237 14.1159 6.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 3.6569 5.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 2.8696 6.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 1.9085 6.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 3.0569 8.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 1.9022 8.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 2.0043 10.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 2.2091 10.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 2.2929 11.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4527 2.5543 11.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8141 2.5989 13.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2360 2.9068 13.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3985 2.8789 14.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7526 3.2156 15.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2319 4.6061 15.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5981 4.7858 15.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1841 6.1574 15.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5039 6.2018 16.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2194 7.5192 16.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5362 7.4089 16.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2737 8.7024 16.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5765 8.7943 17.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6466 8.5842 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2259 7.2247 19.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0697 8.8335 19.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.3312 -5.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -1.0276 -6.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 -0.4957 -6.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -2.3773 -6.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -2.9733 -7.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -4.3709 -7.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 -4.9679 -9.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -6.3297 -9.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -6.7156 -9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -6.0314 -11.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -6.5410 -11.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4409 -6.6575 -11.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 -5.4103 -10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5971 -5.6999 -10.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -6.6993 -9.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7256 -6.4024 -8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3048 -7.5629 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1024 -7.2188 -5.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6631 -8.2791 -5.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4452 -7.7397 -3.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9636 -8.6821 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4542 -8.9188 -2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7167 -8.0679 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -9.6628 -12.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -8.5315 -13.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -8.4264 -11.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 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8.1800 -7.8653 -5.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3846 -6.7255 -6.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 -6.4572 -3.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -5.3454 -4.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7025 -4.5273 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 -5.9528 -4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -3.8614 -5.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -5.2895 -6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1164 -4.5693 -5.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2687 -3.1327 -4.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6812 -3.8429 -7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7363 -2.7090 -6.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5440 -1.3030 -6.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 -2.4963 -7.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3872 -2.1041 -9.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2155 -0.8974 -8.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -0.6385 -9.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7775 0.1561 -9.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 0.4790 -7.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2948 1.2522 -7.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 2.3309 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0 0 0 0 0 0 0 0 0 0 0 0 -9.9400 14.9592 6.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5327 14.5425 5.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1459 13.7101 5.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 3.9796 8.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 3.2341 7.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 1.8237 9.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 0.9287 8.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 2.8129 10.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 1.0828 10.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 3.1741 9.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 1.3971 9.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 1.2866 12.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 3.0408 12.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 3.5400 11.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 1.7002 11.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 3.4155 13.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5590 1.6332 13.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9585 2.2085 13.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5376 3.9325 13.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0880 1.8482 15.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6471 3.5557 15.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7927 3.1370 16.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5356 2.4799 15.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3243 4.7664 13.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5760 5.3692 15.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3283 4.0470 15.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5128 4.6230 16.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3562 6.3489 14.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5559 6.9710 15.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1667 5.3512 15.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2609 6.0341 17.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4393 7.8635 15.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6251 8.2975 16.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1899 7.2478 17.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1103 6.5649 16.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5769 9.5527 17.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4491 8.9120 15.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.3044 8.0834 17.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0482 9.8097 17.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0230 9.3420 19.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 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-7.5401 -12.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 -5.8828 -12.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 -7.0573 -12.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5559 -7.4686 -10.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6719 -4.9502 -10.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1123 -4.7051 -11.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1231 -5.9457 -11.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1125 -4.7157 -10.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6057 -7.7261 -9.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1480 -6.7906 -9.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3155 -5.5134 -7.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6710 -6.3201 -8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3721 -7.7019 -7.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -8.4996 -7.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6723 -6.3023 -5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0123 -7.1254 -5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1219 -9.2466 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7542 -8.4155 -5.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3440 -7.6255 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8706 -6.7176 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4425 -9.6460 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5627 -9.8343 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9401 -8.0531 -3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9069 -9.1205 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7097 -7.8648 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 -8.7108 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2122 -7.1075 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 45 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 28 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 105107 1 0 1108 1 0 1109 1 0 1110 1 0 2111 1 0 3112 1 0 3113 1 0 3114 1 0 4115 1 0 4116 1 0 5117 1 0 5118 1 0 6119 1 0 6120 1 0 7121 1 0 7122 1 0 8123 1 0 8124 1 0 9125 1 0 9126 1 0 10127 1 0 10128 1 0 11129 1 0 11130 1 0 12131 1 0 12132 1 0 13133 1 0 13134 1 0 14135 1 0 14136 1 0 15137 1 0 15138 1 0 16139 1 0 16140 1 0 17141 1 0 17142 1 0 18143 1 0 18144 1 0 19145 1 0 19146 1 0 20147 1 0 20148 1 0 21149 1 0 21150 1 0 22151 1 0 22152 1 0 23153 1 0 23154 1 0 27155 1 0 27156 1 0 28157 1 6 29158 1 0 29159 1 0 33160 1 0 35161 1 0 35162 1 0 36163 1 0 37164 1 0 38165 1 0 38166 1 0 42167 1 0 44168 1 0 44169 1 0 45170 1 1 46171 1 0 46172 1 0 50173 1 0 50174 1 0 51175 1 0 51176 1 0 52177 1 0 52178 1 0 53179 1 0 53180 1 0 54181 1 0 54182 1 0 55183 1 0 55184 1 0 56185 1 0 56186 1 0 57187 1 0 57188 1 0 58189 1 0 59190 1 0 59191 1 0 59192 1 0 60193 1 0 60194 1 0 60195 1 0 64196 1 0 64197 1 0 65198 1 0 65199 1 0 66200 1 0 66201 1 0 67202 1 0 67203 1 0 68204 1 0 68205 1 0 69206 1 0 69207 1 0 70208 1 0 70209 1 0 71210 1 0 71211 1 0 72212 1 0 72213 1 0 73214 1 0 73215 1 0 74216 1 0 74217 1 0 75218 1 0 75219 1 0 76220 1 0 76221 1 0 77222 1 0 77223 1 0 78224 1 0 78225 1 0 79226 1 0 79227 1 0 80228 1 0 80229 1 0 81230 1 0 81231 1 0 82232 1 0 83233 1 0 83234 1 0 83235 1 0 84236 1 0 84237 1 0 84238 1 0 88239 1 0 88240 1 0 89241 1 0 89242 1 0 90243 1 0 90244 1 0 91245 1 0 91246 1 0 92247 1 0 92248 1 0 93249 1 0 93250 1 0 94251 1 0 94252 1 0 95253 1 0 95254 1 0 96255 1 0 96256 1 0 97257 1 0 97258 1 0 98259 1 0 98260 1 0 99261 1 0 99262 1 0 100263 1 0 100264 1 0 101265 1 0 101266 1 0 102267 1 0 102268 1 0 103269 1 0 103270 1 0 104271 1 0 104272 1 0 105273 1 0 106274 1 0 106275 1 0 106276 1 0 107277 1 0 107278 1 0 107279 1 0 M END 3D SDF for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))1'-[1-10-methylundecanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-19-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/i-22:0/i-24:0/i-21:0) Mrv1652308091913532D 110109 0 0 0 0 999 V2000 28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9207 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3231 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6089 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8948 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4666 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7525 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3242 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6313 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9172 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -10.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0045 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5763 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8621 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1480 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7198 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 -11.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 6 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 9 13 1 6 0 0 0 9 14 1 1 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 1 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 12 28 1 0 0 0 0 22 64 1 0 0 0 0 13 41 1 0 0 0 0 23 89 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 M END > <DATABASE_ID> HMDB0089191 > <DATABASE_NAME> hmdb > <SMILES> [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C88H172O17P2/c1-78(2)64-56-48-40-34-28-22-16-11-9-10-12-19-25-31-37-43-52-60-68-85(90)98-74-83(104-87(92)70-63-55-45-39-33-27-21-15-18-24-30-36-42-50-58-66-80(5)6)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-51-59-67-81(7)8)105-88(93)71-62-54-44-38-32-26-20-14-13-17-23-29-35-41-49-57-65-79(3)4/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t82-,83-,84-/m1/s1 > <INCHI_KEY> XJOMAFNIHYHUBN-RMYKLPBMSA-N > <FORMULA> C88H172O17P2 > <MOLECULAR_WEIGHT> 1564.275 > <EXACT_MASS> 1563.206978074 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 279 > <JCHEM_AVERAGE_POLARIZABILITY> 194.514624505048 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-hydroxy-3-({hydroxy[(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 8.68 > <JCHEM_LOGP> 29.751448761666666 > <ALOGPS_LOGS> -7.35 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 2.191804358217231 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.589737614322373 > <JCHEM_PKA_STRONGEST_BASIC> -3.4105029523385797 > <JCHEM_POLAR_SURFACE_AREA> 236.94999999999996 > <JCHEM_REFRACTIVITY> 438.90709999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 89 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.05e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-hydroxy-3-{[hydroxy((2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))HMDB0089191 RDKit 3D CL(i-12:0/i-22:0/i-24:0/i-21:0) 279278 0 0 0 0 0 0 0 0999 V2000 3.3913 -9.1218 -12.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -10.0573 -12.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -11.2373 -13.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -10.4569 -11.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -11.1457 -10.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -11.5294 -9.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -10.3542 -8.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -10.8231 -6.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -9.6997 -5.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 -9.0112 -6.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -7.8940 -5.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 -7.1705 -5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -6.0686 -4.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -5.3020 -4.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0111 -4.5869 -5.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 -3.8285 -5.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7041 -3.1066 -6.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7304 -2.0089 -7.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2247 -1.3433 -8.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -0.2190 -8.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 0.9104 -7.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 1.9896 -8.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 3.1979 -7.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 3.0131 -6.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 3.7790 -5.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 2.0777 -6.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 2.0174 -4.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 0.9395 -4.7180 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3446 1.0406 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 0.1617 -3.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 0.2816 -1.7072 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4193 -1.0694 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 1.2253 -0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 1.0193 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 2.3974 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.0515 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 4.4318 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.5729 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.2085 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 2.6230 0.8404 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3337 1.1233 0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 3.2517 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 3.0228 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.1450 3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 3.5196 4.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0661 4.9105 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 5.8121 4.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 7.1468 3.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 7.6775 3.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 7.9389 3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 8.4124 4.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 9.1376 4.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9505 9.6537 5.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1535 10.3172 4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1163 10.8937 5.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5303 11.9609 6.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5688 12.4678 7.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7827 13.0168 6.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7445 13.5101 8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5237 14.1159 6.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 3.6569 5.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 2.8696 6.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 1.9085 6.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 3.0569 8.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 1.9022 8.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 2.0043 10.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 2.2091 10.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 2.2929 11.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4527 2.5543 11.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8141 2.5989 13.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2360 2.9068 13.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3985 2.8789 14.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7526 3.2156 15.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2319 4.6061 15.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5981 4.7858 15.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1841 6.1574 15.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5039 6.2018 16.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2194 7.5192 16.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5362 7.4089 16.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2737 8.7024 16.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5765 8.7943 17.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6466 8.5842 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2259 7.2247 19.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0697 8.8335 19.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.3312 -5.0106 O 0 0 0 0 0 0 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0 91245 1 0 91246 1 0 92247 1 0 92248 1 0 93249 1 0 93250 1 0 94251 1 0 94252 1 0 95253 1 0 95254 1 0 96255 1 0 96256 1 0 97257 1 0 97258 1 0 98259 1 0 98260 1 0 99261 1 0 99262 1 0 100263 1 0 100264 1 0 101265 1 0 101266 1 0 102267 1 0 102268 1 0 103269 1 0 103270 1 0 104271 1 0 104272 1 0 105273 1 0 106274 1 0 106275 1 0 106276 1 0 107277 1 0 107278 1 0 107279 1 0 M END PDB for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))HEADER PROTEIN 09-AUG-19 NONE TITLE NULL COMPND MOLECULE: 1'-[1-10-methylundecanoyl,2-20-methylheneicosanoyl SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-AUG-19 0 HETATM 1 C UNK 0 54.097 -16.520 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.011 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.224 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.081 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.560 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.383 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.467 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.429 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.849 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.849 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.307 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.763 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.307 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.383 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.050 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.717 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.051 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.718 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.385 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.052 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.719 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.719 -10.615 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 30.470 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.137 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.804 -11.367 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.471 -12.139 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 25.138 -11.367 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 23.805 -12.139 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.139 -12.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.806 -11.367 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.473 -12.139 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.473 -10.599 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 38.507 -18.344 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 35.841 -18.344 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.175 -18.344 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 30.509 -18.344 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 27.843 -18.344 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 25.177 -18.344 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.511 -18.344 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 19.845 -18.344 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.179 -18.344 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.846 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 14.513 -18.344 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.180 -17.572 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 11.847 -18.344 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.514 -17.572 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.514 -19.112 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 16.545 -21.457 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 3 6 7 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 10 13 14 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 41 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 20 23 24 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 64 CONECT 23 19 89 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 13 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 22 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 23 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 MASTER 0 0 0 0 0 0 0 0 110 0 218 0 END 3D PDB for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))COMPND HMDB0089191 HETATM 1 C1 UNL 1 3.391 -9.122 -12.819 1.00 0.00 C HETATM 2 C2 UNL 1 4.562 -10.057 -12.664 1.00 0.00 C HETATM 3 C3 UNL 1 4.478 -11.237 -13.584 1.00 0.00 C HETATM 4 C4 UNL 1 4.768 -10.457 -11.210 1.00 0.00 C HETATM 5 C5 UNL 1 3.554 -11.146 -10.660 1.00 0.00 C HETATM 6 C6 UNL 1 3.758 -11.529 -9.228 1.00 0.00 C HETATM 7 C7 UNL 1 4.045 -10.354 -8.323 1.00 0.00 C HETATM 8 C8 UNL 1 4.172 -10.823 -6.876 1.00 0.00 C HETATM 9 C9 UNL 1 4.458 -9.700 -5.929 1.00 0.00 C HETATM 10 C10 UNL 1 5.790 -9.011 -6.196 1.00 0.00 C HETATM 11 C11 UNL 1 6.003 -7.894 -5.235 1.00 0.00 C HETATM 12 C12 UNL 1 7.329 -7.171 -5.401 1.00 0.00 C HETATM 13 C13 UNL 1 7.447 -6.069 -4.384 1.00 0.00 C HETATM 14 C14 UNL 1 8.718 -5.302 -4.412 1.00 0.00 C HETATM 15 C15 UNL 1 9.011 -4.587 -5.695 1.00 0.00 C HETATM 16 C16 UNL 1 10.334 -3.829 -5.595 1.00 0.00 C HETATM 17 C17 UNL 1 10.704 -3.107 -6.831 1.00 0.00 C HETATM 18 C18 UNL 1 9.730 -2.009 -7.239 1.00 0.00 C HETATM 19 C19 UNL 1 10.225 -1.343 -8.513 1.00 0.00 C HETATM 20 C20 UNL 1 9.351 -0.219 -8.985 1.00 0.00 C HETATM 21 C21 UNL 1 9.264 0.910 -7.956 1.00 0.00 C HETATM 22 C22 UNL 1 8.413 1.990 -8.546 1.00 0.00 C HETATM 23 C23 UNL 1 8.220 3.198 -7.709 1.00 0.00 C HETATM 24 C24 UNL 1 7.567 3.013 -6.417 1.00 0.00 C HETATM 25 O1 UNL 1 7.900 3.779 -5.439 1.00 0.00 O HETATM 26 O2 UNL 1 6.597 2.078 -6.117 1.00 0.00 O HETATM 27 C25 UNL 1 6.046 2.017 -4.821 1.00 0.00 C HETATM 28 C26 UNL 1 4.984 0.940 -4.718 1.00 0.00 C HETATM 29 C27 UNL 1 4.345 1.041 -3.368 1.00 0.00 C HETATM 30 O3 UNL 1 3.275 0.162 -3.223 1.00 0.00 O HETATM 31 P1 UNL 1 2.559 0.282 -1.707 1.00 0.00 P HETATM 32 O4 UNL 1 2.419 -1.069 -1.043 1.00 0.00 O HETATM 33 O5 UNL 1 3.548 1.225 -0.702 1.00 0.00 O HETATM 34 O6 UNL 1 1.040 1.019 -1.749 1.00 0.00 O HETATM 35 C28 UNL 1 1.124 2.397 -1.555 1.00 0.00 C HETATM 36 C29 UNL 1 -0.225 3.052 -1.592 1.00 0.00 C HETATM 37 O7 UNL 1 -0.067 4.432 -1.409 1.00 0.00 O HETATM 38 C30 UNL 1 -1.110 2.573 -0.450 1.00 0.00 C HETATM 39 O8 UNL 1 -2.341 3.209 -0.471 1.00 0.00 O HETATM 40 P2 UNL 1 -3.268 2.623 0.840 1.00 0.00 P HETATM 41 O9 UNL 1 -3.334 1.123 0.703 1.00 0.00 O HETATM 42 O10 UNL 1 -4.835 3.252 0.701 1.00 0.00 O HETATM 43 O11 UNL 1 -2.547 3.023 2.292 1.00 0.00 O HETATM 44 C31 UNL 1 -3.466 3.145 3.358 1.00 0.00 C HETATM 45 C32 UNL 1 -2.678 3.520 4.606 1.00 0.00 C HETATM 46 C33 UNL 1 -2.066 4.911 4.368 1.00 0.00 C HETATM 47 O12 UNL 1 -3.105 5.812 4.073 1.00 0.00 O HETATM 48 C34 UNL 1 -2.945 7.147 3.838 1.00 0.00 C HETATM 49 O13 UNL 1 -1.830 7.678 3.880 1.00 0.00 O HETATM 50 C35 UNL 1 -4.154 7.939 3.530 1.00 0.00 C HETATM 51 C36 UNL 1 -4.878 8.412 4.780 1.00 0.00 C HETATM 52 C37 UNL 1 -6.114 9.138 4.303 1.00 0.00 C HETATM 53 C38 UNL 1 -6.951 9.654 5.458 1.00 0.00 C HETATM 54 C39 UNL 1 -8.153 10.317 4.844 1.00 0.00 C HETATM 55 C40 UNL 1 -9.116 10.894 5.845 1.00 0.00 C HETATM 56 C41 UNL 1 -8.530 11.961 6.702 1.00 0.00 C HETATM 57 C42 UNL 1 -9.569 12.468 7.679 1.00 0.00 C HETATM 58 C43 UNL 1 -10.783 13.017 6.989 1.00 0.00 C HETATM 59 C44 UNL 1 -11.744 13.510 8.054 1.00 0.00 C HETATM 60 C45 UNL 1 -10.524 14.116 6.019 1.00 0.00 C HETATM 61 O14 UNL 1 -3.521 3.657 5.705 1.00 0.00 O HETATM 62 C46 UNL 1 -3.516 2.870 6.829 1.00 0.00 C HETATM 63 O15 UNL 1 -2.688 1.908 6.847 1.00 0.00 O HETATM 64 C47 UNL 1 -4.386 3.057 8.012 1.00 0.00 C HETATM 65 C48 UNL 1 -4.231 1.902 8.952 1.00 0.00 C HETATM 66 C49 UNL 1 -4.938 2.004 10.238 1.00 0.00 C HETATM 67 C50 UNL 1 -6.443 2.209 10.175 1.00 0.00 C HETATM 68 C51 UNL 1 -6.972 2.293 11.590 1.00 0.00 C HETATM 69 C52 UNL 1 -8.453 2.554 11.661 1.00 0.00 C HETATM 70 C53 UNL 1 -8.814 2.599 13.125 1.00 0.00 C HETATM 71 C54 UNL 1 -10.236 2.907 13.446 1.00 0.00 C HETATM 72 C55 UNL 1 -10.398 2.879 14.960 1.00 0.00 C HETATM 73 C56 UNL 1 -11.753 3.216 15.425 1.00 0.00 C HETATM 74 C57 UNL 1 -12.232 4.606 15.078 1.00 0.00 C HETATM 75 C58 UNL 1 -13.598 4.786 15.705 1.00 0.00 C HETATM 76 C59 UNL 1 -14.184 6.157 15.474 1.00 0.00 C HETATM 77 C60 UNL 1 -15.504 6.202 16.199 1.00 0.00 C HETATM 78 C61 UNL 1 -16.219 7.519 16.098 1.00 0.00 C HETATM 79 C62 UNL 1 -17.536 7.409 16.920 1.00 0.00 C HETATM 80 C63 UNL 1 -18.274 8.702 16.853 1.00 0.00 C HETATM 81 C64 UNL 1 -19.577 8.794 17.541 1.00 0.00 C HETATM 82 C65 UNL 1 -19.647 8.584 19.013 1.00 0.00 C HETATM 83 C66 UNL 1 -19.226 7.225 19.455 1.00 0.00 C HETATM 84 C67 UNL 1 -21.070 8.833 19.531 1.00 0.00 C HETATM 85 O16 UNL 1 5.496 -0.331 -5.011 1.00 0.00 O HETATM 86 C68 UNL 1 5.028 -1.028 -6.127 1.00 0.00 C HETATM 87 O17 UNL 1 4.162 -0.496 -6.836 1.00 0.00 O HETATM 88 C69 UNL 1 5.571 -2.377 -6.442 1.00 0.00 C HETATM 89 C70 UNL 1 4.943 -2.973 -7.647 1.00 0.00 C HETATM 90 C71 UNL 1 5.507 -4.371 -7.912 1.00 0.00 C HETATM 91 C72 UNL 1 4.797 -4.968 -9.094 1.00 0.00 C HETATM 92 C73 UNL 1 5.165 -6.330 -9.436 1.00 0.00 C HETATM 93 C74 UNL 1 6.507 -6.716 -9.925 1.00 0.00 C HETATM 94 C75 UNL 1 6.915 -6.031 -11.185 1.00 0.00 C HETATM 95 C76 UNL 1 8.092 -6.541 -11.896 1.00 0.00 C HETATM 96 C77 UNL 1 9.441 -6.657 -11.379 1.00 0.00 C HETATM 97 C78 UNL 1 10.154 -5.410 -10.919 1.00 0.00 C HETATM 98 C79 UNL 1 11.597 -5.700 -10.689 1.00 0.00 C HETATM 99 C80 UNL 1 12.020 -6.699 -9.701 1.00 0.00 C HETATM 100 C81 UNL 1 11.726 -6.402 -8.264 1.00 0.00 C HETATM 101 C82 UNL 1 12.305 -7.563 -7.433 1.00 0.00 C HETATM 102 C83 UNL 1 12.102 -7.219 -5.983 1.00 0.00 C HETATM 103 C84 UNL 1 12.663 -8.279 -5.050 1.00 0.00 C HETATM 104 C85 UNL 1 12.445 -7.740 -3.640 1.00 0.00 C HETATM 105 C86 UNL 1 12.964 -8.682 -2.590 1.00 0.00 C HETATM 106 C87 UNL 1 14.454 -8.919 -2.797 1.00 0.00 C HETATM 107 C88 UNL 1 12.717 -8.068 -1.222 1.00 0.00 C HETATM 108 H1 UNL 1 2.410 -9.663 -12.904 1.00 0.00 H HETATM 109 H2 UNL 1 3.588 -8.531 -13.738 1.00 0.00 H HETATM 110 H3 UNL 1 3.377 -8.426 -11.953 1.00 0.00 H HETATM 111 H4 UNL 1 5.479 -9.475 -12.959 1.00 0.00 H HETATM 112 H5 UNL 1 3.422 -11.553 -13.696 1.00 0.00 H HETATM 113 H6 UNL 1 5.074 -12.104 -13.216 1.00 0.00 H HETATM 114 H7 UNL 1 4.854 -11.004 -14.608 1.00 0.00 H HETATM 115 H8 UNL 1 4.917 -9.529 -10.620 1.00 0.00 H HETATM 116 H9 UNL 1 5.671 -11.096 -11.162 1.00 0.00 H HETATM 117 H10 UNL 1 3.268 -12.018 -11.286 1.00 0.00 H HETATM 118 H11 UNL 1 2.686 -10.439 -10.682 1.00 0.00 H HETATM 119 H12 UNL 1 4.614 -12.253 -9.125 1.00 0.00 H HETATM 120 H13 UNL 1 2.870 -12.066 -8.830 1.00 0.00 H HETATM 121 H14 UNL 1 4.978 -9.848 -8.635 1.00 0.00 H HETATM 122 H15 UNL 1 3.202 -9.648 -8.435 1.00 0.00 H HETATM 123 H16 UNL 1 3.196 -11.261 -6.606 1.00 0.00 H HETATM 124 H17 UNL 1 4.942 -11.612 -6.783 1.00 0.00 H HETATM 125 H18 UNL 1 4.456 -10.016 -4.871 1.00 0.00 H HETATM 126 H19 UNL 1 3.612 -8.979 -6.026 1.00 0.00 H HETATM 127 H20 UNL 1 6.561 -9.811 -5.975 1.00 0.00 H HETATM 128 H21 UNL 1 5.957 -8.729 -7.227 1.00 0.00 H HETATM 129 H22 UNL 1 5.161 -7.165 -5.390 1.00 0.00 H HETATM 130 H23 UNL 1 5.947 -8.235 -4.179 1.00 0.00 H HETATM 131 H24 UNL 1 8.180 -7.865 -5.253 1.00 0.00 H HETATM 132 H25 UNL 1 7.385 -6.725 -6.405 1.00 0.00 H HETATM 133 H26 UNL 1 7.264 -6.457 -3.341 1.00 0.00 H HETATM 134 H27 UNL 1 6.607 -5.345 -4.552 1.00 0.00 H HETATM 135 H28 UNL 1 8.703 -4.527 -3.598 1.00 0.00 H HETATM 136 H29 UNL 1 9.599 -5.953 -4.156 1.00 0.00 H HETATM 137 H30 UNL 1 8.219 -3.861 -5.859 1.00 0.00 H HETATM 138 H31 UNL 1 9.098 -5.289 -6.548 1.00 0.00 H HETATM 139 H32 UNL 1 11.116 -4.569 -5.369 1.00 0.00 H HETATM 140 H33 UNL 1 10.269 -3.133 -4.720 1.00 0.00 H HETATM 141 H34 UNL 1 10.681 -3.843 -7.685 1.00 0.00 H HETATM 142 H35 UNL 1 11.736 -2.709 -6.831 1.00 0.00 H HETATM 143 H36 UNL 1 9.544 -1.303 -6.425 1.00 0.00 H HETATM 144 H37 UNL 1 8.763 -2.496 -7.531 1.00 0.00 H HETATM 145 H38 UNL 1 10.387 -2.104 -9.304 1.00 0.00 H HETATM 146 H39 UNL 1 11.215 -0.897 -8.242 1.00 0.00 H HETATM 147 H40 UNL 1 8.341 -0.638 -9.205 1.00 0.00 H HETATM 148 H41 UNL 1 9.778 0.156 -9.938 1.00 0.00 H HETATM 149 H42 UNL 1 8.861 0.479 -7.038 1.00 0.00 H HETATM 150 H43 UNL 1 10.295 1.252 -7.752 1.00 0.00 H HETATM 151 H44 UNL 1 8.939 2.331 -9.488 1.00 0.00 H HETATM 152 H45 UNL 1 7.457 1.555 -8.921 1.00 0.00 H HETATM 153 H46 UNL 1 9.226 3.666 -7.539 1.00 0.00 H HETATM 154 H47 UNL 1 7.592 3.912 -8.320 1.00 0.00 H HETATM 155 H48 UNL 1 5.515 2.989 -4.676 1.00 0.00 H HETATM 156 H49 UNL 1 6.774 1.908 -4.024 1.00 0.00 H HETATM 157 H50 UNL 1 4.211 1.189 -5.489 1.00 0.00 H HETATM 158 H51 UNL 1 5.086 0.762 -2.581 1.00 0.00 H HETATM 159 H52 UNL 1 4.032 2.076 -3.120 1.00 0.00 H HETATM 160 H53 UNL 1 3.525 2.149 -1.087 1.00 0.00 H HETATM 161 H54 UNL 1 1.767 2.815 -2.362 1.00 0.00 H HETATM 162 H55 UNL 1 1.625 2.655 -0.585 1.00 0.00 H HETATM 163 H56 UNL 1 -0.682 2.888 -2.568 1.00 0.00 H HETATM 164 H57 UNL 1 0.209 4.672 -0.490 1.00 0.00 H HETATM 165 H58 UNL 1 -0.590 2.660 0.525 1.00 0.00 H HETATM 166 H59 UNL 1 -1.246 1.477 -0.619 1.00 0.00 H HETATM 167 H60 UNL 1 -5.182 2.912 -0.164 1.00 0.00 H HETATM 168 H61 UNL 1 -4.063 2.252 3.521 1.00 0.00 H HETATM 169 H62 UNL 1 -4.117 4.006 3.136 1.00 0.00 H HETATM 170 H63 UNL 1 -1.940 2.754 4.756 1.00 0.00 H HETATM 171 H64 UNL 1 -1.271 4.896 3.622 1.00 0.00 H HETATM 172 H65 UNL 1 -1.607 5.212 5.334 1.00 0.00 H HETATM 173 H66 UNL 1 -4.850 7.328 2.906 1.00 0.00 H HETATM 174 H67 UNL 1 -3.906 8.864 2.938 1.00 0.00 H HETATM 175 H68 UNL 1 -5.085 7.579 5.456 1.00 0.00 H HETATM 176 H69 UNL 1 -4.198 9.154 5.277 1.00 0.00 H HETATM 177 H70 UNL 1 -5.794 9.992 3.672 1.00 0.00 H HETATM 178 H71 UNL 1 -6.706 8.456 3.657 1.00 0.00 H HETATM 179 H72 UNL 1 -6.351 10.344 6.077 1.00 0.00 H HETATM 180 H73 UNL 1 -7.260 8.733 6.035 1.00 0.00 H HETATM 181 H74 UNL 1 -8.694 9.547 4.252 1.00 0.00 H HETATM 182 H75 UNL 1 -7.778 11.069 4.127 1.00 0.00 H HETATM 183 H76 UNL 1 -9.951 11.333 5.263 1.00 0.00 H HETATM 184 H77 UNL 1 -9.556 10.081 6.458 1.00 0.00 H HETATM 185 H78 UNL 1 -7.628 11.681 7.242 1.00 0.00 H HETATM 186 H79 UNL 1 -8.243 12.866 6.086 1.00 0.00 H HETATM 187 H80 UNL 1 -9.176 13.203 8.391 1.00 0.00 H HETATM 188 H81 UNL 1 -9.933 11.589 8.284 1.00 0.00 H HETATM 189 H82 UNL 1 -11.342 12.218 6.443 1.00 0.00 H HETATM 190 H83 UNL 1 -11.191 14.088 8.849 1.00 0.00 H HETATM 191 H84 UNL 1 -12.482 14.243 7.639 1.00 0.00 H HETATM 192 H85 UNL 1 -12.247 12.687 8.595 1.00 0.00 H HETATM 193 H86 UNL 1 -9.940 14.959 6.384 1.00 0.00 H HETATM 194 H87 UNL 1 -11.533 14.543 5.746 1.00 0.00 H HETATM 195 H88 UNL 1 -10.146 13.710 5.030 1.00 0.00 H HETATM 196 H89 UNL 1 -4.050 3.980 8.536 1.00 0.00 H HETATM 197 H90 UNL 1 -5.449 3.234 7.735 1.00 0.00 H HETATM 198 H91 UNL 1 -3.125 1.824 9.176 1.00 0.00 H HETATM 199 H92 UNL 1 -4.479 0.929 8.460 1.00 0.00 H HETATM 200 H93 UNL 1 -4.467 2.813 10.877 1.00 0.00 H HETATM 201 H94 UNL 1 -4.801 1.083 10.879 1.00 0.00 H HETATM 202 H95 UNL 1 -6.639 3.174 9.682 1.00 0.00 H HETATM 203 H96 UNL 1 -6.902 1.397 9.612 1.00 0.00 H HETATM 204 H97 UNL 1 -6.801 1.287 12.070 1.00 0.00 H HETATM 205 H98 UNL 1 -6.396 3.041 12.189 1.00 0.00 H HETATM 206 H99 UNL 1 -8.707 3.540 11.220 1.00 0.00 H HETATM 207 HA0 UNL 1 -8.946 1.700 11.147 1.00 0.00 H HETATM 208 HA1 UNL 1 -8.167 3.415 13.562 1.00 0.00 H HETATM 209 HA2 UNL 1 -8.559 1.633 13.632 1.00 0.00 H HETATM 210 HA3 UNL 1 -10.959 2.208 13.003 1.00 0.00 H HETATM 211 HA4 UNL 1 -10.538 3.933 13.129 1.00 0.00 H HETATM 212 HA5 UNL 1 -10.088 1.848 15.290 1.00 0.00 H HETATM 213 HA6 UNL 1 -9.647 3.556 15.437 1.00 0.00 H HETATM 214 HA7 UNL 1 -11.793 3.137 16.544 1.00 0.00 H HETATM 215 HA8 UNL 1 -12.536 2.480 15.091 1.00 0.00 H HETATM 216 HA9 UNL 1 -12.324 4.766 13.994 1.00 0.00 H HETATM 217 HB0 UNL 1 -11.576 5.369 15.529 1.00 0.00 H HETATM 218 HB1 UNL 1 -14.328 4.047 15.302 1.00 0.00 H HETATM 219 HB2 UNL 1 -13.513 4.623 16.790 1.00 0.00 H HETATM 220 HB3 UNL 1 -14.356 6.349 14.385 1.00 0.00 H HETATM 221 HB4 UNL 1 -13.556 6.971 15.909 1.00 0.00 H HETATM 222 HB5 UNL 1 -16.167 5.351 15.918 1.00 0.00 H HETATM 223 HB6 UNL 1 -15.261 6.034 17.280 1.00 0.00 H HETATM 224 HB7 UNL 1 -16.439 7.863 15.092 1.00 0.00 H HETATM 225 HB8 UNL 1 -15.625 8.298 16.645 1.00 0.00 H HETATM 226 HB9 UNL 1 -17.190 7.248 17.987 1.00 0.00 H HETATM 227 HC0 UNL 1 -18.110 6.565 16.538 1.00 0.00 H HETATM 228 HC1 UNL 1 -17.577 9.553 17.168 1.00 0.00 H HETATM 229 HC2 UNL 1 -18.449 8.912 15.755 1.00 0.00 H HETATM 230 HC3 UNL 1 -20.304 8.083 17.008 1.00 0.00 H HETATM 231 HC4 UNL 1 -20.048 9.810 17.355 1.00 0.00 H HETATM 232 HC5 UNL 1 -19.023 9.342 19.566 1.00 0.00 H HETATM 233 HC6 UNL 1 -18.247 7.194 19.990 1.00 0.00 H HETATM 234 HC7 UNL 1 -20.003 6.813 20.181 1.00 0.00 H HETATM 235 HC8 UNL 1 -19.283 6.519 18.611 1.00 0.00 H HETATM 236 HC9 UNL 1 -21.489 9.763 19.125 1.00 0.00 H HETATM 237 HD0 UNL 1 -21.727 7.999 19.258 1.00 0.00 H HETATM 238 HD1 UNL 1 -21.057 8.881 20.652 1.00 0.00 H HETATM 239 HD2 UNL 1 6.659 -2.284 -6.533 1.00 0.00 H HETATM 240 HD3 UNL 1 5.376 -3.065 -5.580 1.00 0.00 H HETATM 241 HD4 UNL 1 3.860 -3.151 -7.412 1.00 0.00 H HETATM 242 HD5 UNL 1 4.981 -2.340 -8.539 1.00 0.00 H HETATM 243 HD6 UNL 1 5.311 -5.036 -7.048 1.00 0.00 H HETATM 244 HD7 UNL 1 6.585 -4.296 -8.068 1.00 0.00 H HETATM 245 HD8 UNL 1 4.928 -4.319 -10.009 1.00 0.00 H HETATM 246 HD9 UNL 1 3.691 -4.927 -8.863 1.00 0.00 H HETATM 247 HE0 UNL 1 4.417 -6.794 -10.166 1.00 0.00 H HETATM 248 HE1 UNL 1 4.991 -7.008 -8.509 1.00 0.00 H HETATM 249 HE2 UNL 1 6.488 -7.814 -10.148 1.00 0.00 H HETATM 250 HE3 UNL 1 7.308 -6.597 -9.158 1.00 0.00 H HETATM 251 HE4 UNL 1 6.043 -6.094 -11.909 1.00 0.00 H HETATM 252 HE5 UNL 1 7.101 -4.941 -10.954 1.00 0.00 H HETATM 253 HE6 UNL 1 7.800 -7.540 -12.444 1.00 0.00 H HETATM 254 HE7 UNL 1 8.180 -5.883 -12.852 1.00 0.00 H HETATM 255 HE8 UNL 1 10.097 -7.057 -12.222 1.00 0.00 H HETATM 256 HE9 UNL 1 9.556 -7.469 -10.592 1.00 0.00 H HETATM 257 HF0 UNL 1 9.672 -4.950 -10.052 1.00 0.00 H HETATM 258 HF1 UNL 1 10.112 -4.705 -11.803 1.00 0.00 H HETATM 259 HF2 UNL 1 12.123 -5.946 -11.663 1.00 0.00 H HETATM 260 HF3 UNL 1 12.112 -4.716 -10.393 1.00 0.00 H HETATM 261 HF4 UNL 1 11.606 -7.726 -9.941 1.00 0.00 H HETATM 262 HF5 UNL 1 13.148 -6.791 -9.763 1.00 0.00 H HETATM 263 HF6 UNL 1 12.315 -5.513 -7.918 1.00 0.00 H HETATM 264 HF7 UNL 1 10.671 -6.320 -8.024 1.00 0.00 H HETATM 265 HF8 UNL 1 13.372 -7.702 -7.655 1.00 0.00 H HETATM 266 HF9 UNL 1 11.761 -8.500 -7.669 1.00 0.00 H HETATM 267 HG0 UNL 1 12.672 -6.302 -5.782 1.00 0.00 H HETATM 268 HG1 UNL 1 11.012 -7.125 -5.807 1.00 0.00 H HETATM 269 HG2 UNL 1 12.122 -9.247 -5.126 1.00 0.00 H HETATM 270 HG3 UNL 1 13.754 -8.416 -5.172 1.00 0.00 H HETATM 271 HG4 UNL 1 11.344 -7.625 -3.514 1.00 0.00 H HETATM 272 HG5 UNL 1 12.871 -6.718 -3.534 1.00 0.00 H HETATM 273 HG6 UNL 1 12.443 -9.646 -2.674 1.00 0.00 H HETATM 274 HG7 UNL 1 14.563 -9.834 -3.417 1.00 0.00 H HETATM 275 HG8 UNL 1 14.940 -8.053 -3.304 1.00 0.00 H HETATM 276 HG9 UNL 1 14.907 -9.121 -1.814 1.00 0.00 H HETATM 277 HH0 UNL 1 13.710 -7.865 -0.747 1.00 0.00 H HETATM 278 HH1 UNL 1 12.094 -8.711 -0.599 1.00 0.00 H HETATM 279 HH2 UNL 1 12.212 -7.108 -1.363 1.00 0.00 H CONECT 1 2 108 109 110 CONECT 2 3 4 111 CONECT 3 112 113 114 CONECT 4 5 115 116 CONECT 5 6 117 118 CONECT 6 7 119 120 CONECT 7 8 121 122 CONECT 8 9 123 124 CONECT 9 10 125 126 CONECT 10 11 127 128 CONECT 11 12 129 130 CONECT 12 13 131 132 CONECT 13 14 133 134 CONECT 14 15 135 136 CONECT 15 16 137 138 CONECT 16 17 139 140 CONECT 17 18 141 142 CONECT 18 19 143 144 CONECT 19 20 145 146 CONECT 20 21 147 148 CONECT 21 22 149 150 CONECT 22 23 151 152 CONECT 23 24 153 154 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 155 156 CONECT 28 29 85 157 CONECT 29 30 158 159 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 160 CONECT 34 35 CONECT 35 36 161 162 CONECT 36 37 38 163 CONECT 37 164 CONECT 38 39 165 166 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 167 CONECT 43 44 CONECT 44 45 168 169 CONECT 45 46 61 170 CONECT 46 47 171 172 CONECT 47 48 CONECT 48 49 49 50 CONECT 50 51 173 174 CONECT 51 52 175 176 CONECT 52 53 177 178 CONECT 53 54 179 180 CONECT 54 55 181 182 CONECT 55 56 183 184 CONECT 56 57 185 186 CONECT 57 58 187 188 CONECT 58 59 60 189 CONECT 59 190 191 192 CONECT 60 193 194 195 CONECT 61 62 CONECT 62 63 63 64 CONECT 64 65 196 197 CONECT 65 66 198 199 CONECT 66 67 200 201 CONECT 67 68 202 203 CONECT 68 69 204 205 CONECT 69 70 206 207 CONECT 70 71 208 209 CONECT 71 72 210 211 CONECT 72 73 212 213 CONECT 73 74 214 215 CONECT 74 75 216 217 CONECT 75 76 218 219 CONECT 76 77 220 221 CONECT 77 78 222 223 CONECT 78 79 224 225 CONECT 79 80 226 227 CONECT 80 81 228 229 CONECT 81 82 230 231 CONECT 82 83 84 232 CONECT 83 233 234 235 CONECT 84 236 237 238 CONECT 85 86 CONECT 86 87 87 88 CONECT 88 89 239 240 CONECT 89 90 241 242 CONECT 90 91 243 244 CONECT 91 92 245 246 CONECT 92 93 247 248 CONECT 93 94 249 250 CONECT 94 95 251 252 CONECT 95 96 253 254 CONECT 96 97 255 256 CONECT 97 98 257 258 CONECT 98 99 259 260 CONECT 99 100 261 262 CONECT 100 101 263 264 CONECT 101 102 265 266 CONECT 102 103 267 268 CONECT 103 104 269 270 CONECT 104 105 271 272 CONECT 105 106 107 273 CONECT 106 274 275 276 CONECT 107 277 278 279 END SMILES for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C INCHI for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0))InChI=1S/C88H172O17P2/c1-78(2)64-56-48-40-34-28-22-16-11-9-10-12-19-25-31-37-43-52-60-68-85(90)98-74-83(104-87(92)70-63-55-45-39-33-27-21-15-18-24-30-36-42-50-58-66-80(5)6)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-51-59-67-81(7)8)105-88(93)71-62-54-44-38-32-26-20-14-13-17-23-29-35-41-49-57-65-79(3)4/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t82-,83-,84-/m1/s1 3D Structure for HMDB0089191 (CL(i-12:0/i-22:0/i-24:0/i-21:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C88H172O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1564.275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1563.206978074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [2-hydroxy-3-({hydroxy[(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-hydroxy-3-{[hydroxy((2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C88H172O17P2/c1-78(2)64-56-48-40-34-28-22-16-11-9-10-12-19-25-31-37-43-52-60-68-85(90)98-74-83(104-87(92)70-63-55-45-39-33-27-21-15-18-24-30-36-42-50-58-66-80(5)6)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-51-59-67-81(7)8)105-88(93)71-62-54-44-38-32-26-20-14-13-17-23-29-35-41-49-57-65-79(3)4/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t82-,83-,84-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XJOMAFNIHYHUBN-RMYKLPBMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoglycerophosphoglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cardiolipins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Health effect
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Disposition | Biological location
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Process | Naturally occurring process
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Role | Biological role
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Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References |
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Associated OMIM IDs |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB061155 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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