HMDB0005028 RDKit 3D Escitalopram 45 47 0 0 0 0 0 0 0 0999 V2000 4.0302 1.4853 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 1.3063 -1.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 1.3318 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 0.0660 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 0.2151 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -1.0119 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.7527 0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4657 -1.9798 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 -2.4666 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -3.6036 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -4.1906 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -5.3071 0.3501 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -3.7134 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -2.5892 1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -0.6118 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 0.5703 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 1.2955 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 2.5385 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 2.9643 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 4.2622 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 5.3114 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 2.1422 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 0.9006 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 0.4862 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 2.1390 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.9996 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 0.5378 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 1.9302 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 1.8243 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 0.3001 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -0.7627 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -0.0514 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 1.0900 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 0.3138 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -1.8576 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.2204 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -2.0120 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -3.9843 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -4.1961 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -2.2030 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.3667 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 1.1670 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 3.1669 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 2.5162 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.2870 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 3 0 19 22 2 0 22 23 1 0 23 24 2 0 24 7 1 0 14 8 1 0 24 17 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 9 37 1 0 10 38 1 0 13 39 1 0 14 40 1 0 16 41 1 0 16 42 1 0 18 43 1 0 22 44 1 0 23 45 1 0 M END