HMDB0061151 RDKit 3D Hydroxylated N-acetyl desmethyl frovatriptan 40 42 0 0 0 0 0 0 0 0999 V2000 3.5249 2.4436 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 1.6035 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.6964 2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.6968 0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -0.1510 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -1.5981 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.4638 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -2.1393 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -2.6320 -1.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -1.5493 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.4496 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.5966 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -0.2303 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 0.9525 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 2.2511 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 3.4230 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 2.3372 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 0.8461 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.3882 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -0.6698 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 0.1586 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 2.7136 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.9287 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.4215 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 0.6189 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 0.0734 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.9829 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.6926 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -2.4215 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -3.5189 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -2.6175 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -3.6225 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 -3.5281 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -0.1340 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 3.8881 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 3.8715 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 1.7662 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -0.4545 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -0.0730 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 1.2226 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 5 1 0 20 8 1 0 19 10 1 0 1 22 1 0 1 23 1 0 1 24 1 0 4 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 9 32 1 0 12 33 1 0 13 34 1 0 16 35 1 0 16 36 1 0 18 37 1 0 20 38 1 0 21 39 1 0 21 40 1 0 M END