HMDB0015596 RDKit 3D Vildagliptin 47 50 0 0 0 0 0 0 0 0999 V2000 4.3600 2.9767 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 2.1437 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 1.0524 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9958 0.8270 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 0.0952 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.2235 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.1800 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.1505 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -2.1717 -1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -1.2379 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.1844 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -0.1950 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 0.8114 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 0.8882 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 -0.4836 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.3866 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -0.8529 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 0.5012 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 1.0354 -2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 1.4212 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 0.3686 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -1.5454 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.3385 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.1620 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.7687 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -0.9055 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 0.6831 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -1.1893 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 0.6356 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -1.2476 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.2556 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -0.3874 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 0.5054 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 1.7928 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 1.6194 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 -0.5307 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.8594 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -2.3944 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 -0.7246 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -1.5224 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 0.3198 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 1.3727 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 2.4460 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -0.3033 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 1.3907 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -2.1563 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -2.0678 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 16 22 1 0 7 3 1 0 21 12 1 0 22 12 1 0 20 14 1 0 3 23 1 1 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 19 41 1 0 20 42 1 0 20 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 22 47 1 0 M END