HMDB0251120 RDKit 3D Diacetolol 46 46 0 0 0 0 0 0 0 0999 V2000 0.9485 2.4224 -2.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 1.6789 -2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 2.0251 -3.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.5881 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -0.0927 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 -1.1360 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -1.7973 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -1.8015 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.1636 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -2.4708 0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -1.5072 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -0.8471 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 0.1832 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.8398 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 0.7553 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -0.4937 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -0.6771 -2.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -0.2673 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 -0.0791 1.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 0.1515 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -1.0287 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 1.3718 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 3.2454 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 1.7679 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 2.9157 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 0.1951 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -0.6302 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -0.3959 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -1.8820 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 -2.1756 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -2.3192 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -1.1971 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 1.0469 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 1.5776 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -1.3865 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -1.5190 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -1.1753 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 0.5688 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -0.9083 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 0.2659 3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 -1.9729 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 -0.8578 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -1.1958 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 2.1739 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 1.7469 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 1.1206 0.6929 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 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 6 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 13 4 1 0 1 23 1 0 1 24 1 0 1 25 1 0 5 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 12 32 1 0 15 33 1 0 15 34 1 0 16 35 1 0 17 36 1 0 18 37 1 0 18 38 1 0 19 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 M END