HMDB0012180 RDKit 3D 6-Oxocyclohex-1-ene-1-carboxyl-CoA 99102 0 0 0 0 0 0 0 0999 V2000 2.2368 -2.0276 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.8135 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -3.0598 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -0.6132 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -0.7125 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 0.6719 0.1326 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8793 1.7260 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 0.2470 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 1.3702 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 2.1736 -1.5480 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0792 3.0511 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 3.1643 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 1.0825 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.5364 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 0.4749 -0.8122 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5892 0.8123 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5943 0.0229 -0.6213 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8747 0.2827 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5235 1.4314 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7306 1.1908 0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8684 -0.1192 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8992 -0.8737 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0961 -0.2897 1.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7233 -2.2080 1.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5981 -2.7961 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6142 -2.0424 0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7172 -0.6885 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 0.4099 -2.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0763 -0.5147 -2.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9514 0.3896 -2.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5948 -0.8785 -2.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 -0.8046 -4.0829 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.5089 0.6266 -4.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -1.7561 -5.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -1.4185 -3.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -1.8321 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -3.0539 2.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -0.7281 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 0.4613 2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -1.0663 3.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -0.1035 3.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 0.5516 2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 1.5445 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 1.8246 3.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4715 2.2176 1.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4664 3.1505 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 3.8158 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3083 2.7827 0.0446 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4988 1.8236 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 1.9632 -1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3199 0.7755 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5819 0.6027 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3763 -0.4240 -2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 -1.6767 -2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2724 -1.4104 -3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 -0.0694 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7284 0.3295 -3.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.4715 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -3.1108 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -1.8215 -0.6663 H 0 0 0 0 0 0 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1.2125 -1.7003 3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -3.3261 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -2.0763 3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 0.6538 4.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -0.5720 4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 1.0100 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.2423 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 1.9604 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1831 2.6922 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0039 3.9931 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9483 4.5847 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 4.4619 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0164 1.2249 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2394 -0.7001 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8114 0.0380 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4440 -2.2720 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2165 -2.2589 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -2.1911 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -1.5064 -4.2735 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 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 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 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 30 15 1 0 56 51 1 0 27 18 1 0 27 21 1 0 1 58 1 0 1 59 1 0 1 60 1 0 3 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 8 66 1 0 12 67 1 0 14 68 1 0 14 69 1 0 15 70 1 1 17 71 1 6 19 72 1 0 23 73 1 0 23 74 1 0 25 75 1 0 28 76 1 1 29 77 1 0 30 78 1 6 34 79 1 0 35 80 1 0 36 81 1 0 37 82 1 0 40 83 1 0 41 84 1 0 41 85 1 0 42 86 1 0 42 87 1 0 45 88 1 0 46 89 1 0 46 90 1 0 47 91 1 0 47 92 1 0 52 93 1 0 53 94 1 0 53 95 1 0 54 96 1 0 54 97 1 0 55 98 1 0 55 99 1 0 M END