HMDB0002056 RDKit 3D Monoisobutyl phthalic acid 30 30 0 0 0 0 0 0 0 0999 V2000 4.4071 -0.7661 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.5695 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.8772 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -0.8884 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -0.8528 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 0.1699 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 1.3022 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -0.1471 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -1.4811 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -1.8780 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -0.9308 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 0.3912 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.8022 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 2.2099 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 2.7746 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 3.0688 -0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -1.8422 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -0.3450 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -0.2027 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -1.2548 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 1.1007 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.1373 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.5220 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -0.2218 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -1.9157 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -2.2375 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -2.9056 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -1.1701 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 1.1219 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 3.1313 0.6138 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 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 8 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 12 29 1 0 16 30 1 0 M END