HMDB0040446 RDKit 3D Benzyl acetoacetate 26 26 0 0 0 0 0 0 0 0999 V2000 -3.8377 1.0839 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -0.2862 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 -0.5953 -1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.3227 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 -0.9326 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -0.8731 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.6294 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -0.2671 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 0.0248 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 1.3280 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 1.5958 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 0.5827 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.7149 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -0.9775 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 1.1755 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 1.7632 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 1.4482 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -2.2439 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -1.6002 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.5863 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -1.1466 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 2.1355 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 2.6062 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 0.7744 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -1.5041 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -2.0110 0.3715 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 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 1 16 1 0 1 17 1 0 4 18 1 0 4 19 1 0 8 20 1 0 8 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 M END