HMDB0031153 RDKit 3D Diisobutylcarbinol 30 29 0 0 0 0 0 0 0 0999 V2000 -2.4522 -1.3615 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.0193 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 0.6758 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 0.8414 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 0.2696 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 1.1996 1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 0.1033 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -0.4792 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 0.3621 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.7811 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 -1.2168 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -1.8266 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -2.0598 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -0.1217 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.5967 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.8394 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -0.0374 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.9981 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 1.8340 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -0.6832 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 1.6564 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 1.0736 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -0.5794 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.4568 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 0.1508 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.1663 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 1.4607 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.0793 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -1.6867 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -0.9977 -1.1417 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 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 10 30 1 0 M END