HMDB0031865 RDKit 3D 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone 39 39 0 0 0 0 0 0 0 0999 V2000 4.2437 0.6968 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.4364 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 0.3653 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 0.2591 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 1.3085 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 2.6763 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 1.0813 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 2.2535 -0.0963 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5800 2.7536 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 2.8713 1.0965 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8922 -0.1723 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -0.3680 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 0.0624 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 0.5302 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -1.7442 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2227 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -2.5943 0.3016 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7164 -3.3567 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -3.1338 1.5106 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3741 -0.9953 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -2.1462 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 0.0862 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 1.7845 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 0.4628 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 2.7352 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 2.9007 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 3.4525 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 0.2146 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.9869 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -0.7400 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -0.0575 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.6780 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 1.4110 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -2.4118 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -2.1451 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 -1.6180 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -2.7771 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -2.7372 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -1.7869 -0.2820 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 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 20 21 1 0 20 4 1 0 1 22 1 0 1 23 1 0 1 24 1 0 6 25 1 0 6 26 1 0 6 27 1 0 13 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 15 36 1 0 21 37 1 0 21 38 1 0 21 39 1 0 M CHG 4 8 1 10 -1 17 1 19 -1 M END