HMDB0001157 RDKit 3D 2-Methylacetoacetyl-CoA 97 99 0 0 0 0 0 0 0 0999 V2000 8.9492 2.7354 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6172 1.7647 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 1.4477 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9321 1.2222 1.3969 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8734 2.3929 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4857 0.2016 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5074 0.4890 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -1.4215 0.2676 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 -1.6655 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 -3.0546 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 -3.2516 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -2.4703 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 -1.5357 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9482 -2.7125 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 -1.7460 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 -1.8573 -1.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.0210 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.1762 -3.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -1.1539 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4878 -2.1338 -0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -1.4129 -2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -0.2381 -3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -2.6741 -2.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.6008 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.5067 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -0.7943 0.3096 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5979 -2.0506 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -1.1423 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 0.4418 1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.6172 0.7696 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.8585 1.9516 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 3.0379 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 1.1966 0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 0.2594 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -0.1342 1.9791 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2044 1.0285 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3386 1.1013 1.5115 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6934 2.4590 1.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9689 3.5530 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6211 4.6526 0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7625 4.2583 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7851 4.9423 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6624 6.3584 -0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8197 4.2571 -0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8557 2.9133 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8659 2.2401 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 2.8770 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1287 0.2880 0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2690 -0.3665 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0344 -0.6616 0.6918 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4368 -1.9752 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7076 -3.0013 -0.3317 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9644 -2.1889 -1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 -3.8826 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -4.0972 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8731 2.4487 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0938 3.7527 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 2.7432 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8023 0.8003 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4003 2.5462 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 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21 23 1 0 21 24 1 0 24 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 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 37 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 55 1 0 50 35 1 0 47 38 1 0 47 41 1 0 1 56 1 0 1 57 1 0 1 58 1 0 4 59 1 1 5 60 1 0 5 61 1 0 5 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 19 73 1 1 20 74 1 0 22 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 28 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 1 37 88 1 1 39 89 1 0 43 90 1 0 43 91 1 0 45 92 1 0 48 93 1 6 49 94 1 0 50 95 1 6 54 96 1 0 55 97 1 0 M END