HMDB0001206 RDKit 3D Acetyl-CoA 89 91 0 0 0 0 0 0 0 0999 V2000 11.5647 0.2166 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3766 -1.0204 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6150 -0.8189 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8218 -2.6646 0.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1049 -3.0216 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 -2.7605 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1833 -1.4211 1.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -0.4828 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -0.8570 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 0.9002 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 1.6602 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 1.0226 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 1.5065 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 2.5551 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 0.9313 -0.9347 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1941 1.6419 -1.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 0.8772 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.0707 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 2.2993 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 0.3557 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 1.1350 -1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 0.4172 -1.3543 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9844 0.8289 -2.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.2537 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 1.0362 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 0.0882 1.0294 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3824 -1.2892 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.8318 2.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -0.1701 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5072 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 0.2592 0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7141 0.9608 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8514 0.2098 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4519 0.6675 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8741 0.7633 -2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7459 1.2336 -3.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9159 1.4458 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1217 1.9191 -3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2752 2.2756 -4.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1183 2.0215 -2.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9378 1.6763 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7624 1.2139 -0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7296 1.0906 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -1.1891 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2306 -2.1559 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -1.1865 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0214 -1.5195 1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3595 -2.8062 2.7050 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.5384 -2.2409 3.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.7884 1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6250 -3.6912 3.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7156 0.0489 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1660 0.4638 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1826 1.0875 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -2.3614 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 -4.0962 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8331 -3.3733 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.2687 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6043 -1.1035 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 0.9089 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 1.4650 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 1.7079 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 2.6635 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.1686 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -0.1030 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 2.5200 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 0.6569 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.1798 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.9136 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 2.2143 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 2.6746 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 2.9593 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -0.6426 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 0.3188 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -1.5681 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 1.5683 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 0.0888 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 1.5881 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1552 0.6790 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5177 0.2485 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 0.4905 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8137 1.6544 -5.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8225 3.1190 -5.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 1.7826 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -1.2812 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8538 -2.9778 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 -1.8396 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.6173 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1534 -3.0324 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 33 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 46 31 1 0 43 34 1 0 43 37 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 15 65 1 6 16 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 24 75 1 0 28 76 1 0 30 77 1 0 30 78 1 0 31 79 1 1 33 80 1 1 35 81 1 0 39 82 1 0 39 83 1 0 41 84 1 0 44 85 1 6 45 86 1 0 46 87 1 6 50 88 1 0 51 89 1 0 M END