HMDB0257288 RDKit 3D Roflumilast 40 42 0 0 0 0 0 0 0 0999 V2000 3.2897 1.2308 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.4716 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.8109 -0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.1635 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -1.7833 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -2.1078 -2.4493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 -2.1451 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 -1.8775 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -1.2750 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 -0.9126 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -0.1246 2.5236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 0.9686 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 2.2255 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 2.6929 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 1.8965 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 2.3681 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.5894 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 4.2766 -0.4092 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 3.4356 -2.4568 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 0.6120 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -0.1152 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -1.4248 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -1.9650 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -1.1329 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -1.2427 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.1730 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.5039 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -2.6268 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -1.0794 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 2.8299 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 3.7031 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 4.3015 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -2.1370 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -1.3788 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -3.0611 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 -0.1961 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -1.7070 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -0.3371 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 -1.8394 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -0.8275 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 26 2 0 10 4 1 0 26 12 1 0 25 23 1 0 3 27 1 0 7 28 1 0 9 29 1 0 13 30 1 0 14 31 1 0 17 32 1 0 22 33 1 0 22 34 1 0 23 35 1 0 24 36 1 0 24 37 1 0 25 38 1 0 25 39 1 0 26 40 1 0 M END