HMDB0249057 RDKit 3D Benzoylprop-ethyl 41 42 0 0 0 0 0 0 0 0999 V2000 4.7765 -1.2318 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -1.5156 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -0.3906 0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -0.3070 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -1.3209 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 0.8197 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 1.3385 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.7625 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.2593 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.1819 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 -1.6620 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -2.4891 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -3.8198 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -4.4216 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -3.6285 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -2.2770 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.0862 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 2.6978 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 3.9618 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 4.5542 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 6.1410 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 3.9370 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 4.6729 2.8745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 2.6779 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -1.0191 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -2.0966 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -0.3507 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -2.3663 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -1.7807 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 1.7571 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 2.2972 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.3855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 0.5580 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -2.0888 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -4.4781 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -5.4601 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -4.0922 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -1.6831 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 2.2892 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 4.4724 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 2.1484 2.0113 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 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 16 11 1 0 24 17 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 7 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 18 39 1 0 19 40 1 0 24 41 1 0 M END