HMDB0040275 RDKit 3D Ethyl aconitate 24 23 0 0 0 0 0 0 0 0999 V2000 4.1335 0.0849 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 0.1590 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 0.0073 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 0.7901 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 1.7603 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 0.7229 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.1375 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -0.0023 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 0.1854 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 0.2171 1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 0.3320 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -1.2126 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -1.4767 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -2.1214 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 0.7325 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 0.4197 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -0.9629 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 1.1015 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.6603 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 1.5093 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -0.9220 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 0.8497 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 1.2668 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -2.6428 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 6 20 1 0 8 21 1 0 8 22 1 0 11 23 1 0 14 24 1 0 M END