HMDB0251057 RDKit 3D Desmethylescitalopram 42 44 0 0 0 0 0 0 0 0999 V2000 4.6810 1.3043 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 0.2617 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -0.5805 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.1197 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.9062 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -0.4603 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.6063 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -1.8145 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -2.8803 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -3.7214 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -4.7842 -0.9373 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -3.5401 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -2.4560 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 -0.1980 1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 0.4331 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 1.3960 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 2.6030 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 3.2837 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 4.5493 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 5.5750 -1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.6863 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 1.4784 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.7991 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 1.9674 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.8988 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 0.8171 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 0.7107 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -1.5400 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.8905 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 0.4557 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 0.9312 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.8275 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -1.2688 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -1.1316 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -3.0739 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -4.2404 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -2.3159 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 0.9447 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -0.2473 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 3.0115 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 3.2409 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 1.0163 -1.7504 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 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 3 0 18 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 13 7 1 0 23 16 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 8 34 1 0 9 35 1 0 12 36 1 0 13 37 1 0 15 38 1 0 15 39 1 0 17 40 1 0 21 41 1 0 22 42 1 0 M END