HMDB0060604 RDKit 3D Salbutamol 4-O-sulfate 42 42 0 0 0 0 0 0 0 0999 V2000 -4.5311 -0.7888 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -0.3794 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -0.7621 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 1.1231 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -1.0789 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -1.0015 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.2867 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.0925 2.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 0.4218 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 1.4822 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 1.6021 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 0.6379 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.7546 -1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.5523 -1.2350 S 0 0 0 0 0 6 0 0 0 0 0 0 5.6348 1.3474 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3989 1.0758 -2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 3.2259 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -0.4352 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -1.5007 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -2.4541 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -0.5092 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 -1.7455 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.0070 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -0.8374 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -0.6762 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -1.7827 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -0.0560 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 1.5034 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 1.5448 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 1.5307 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -2.0255 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -1.3150 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.7890 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 1.1735 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -0.8594 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 2.2686 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 2.4345 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 3.6070 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -1.1284 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -2.0146 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -3.1739 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -1.3442 1.5009 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 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 12 18 1 0 18 19 1 0 19 20 1 0 18 21 2 0 21 9 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 8 35 1 0 10 36 1 0 11 37 1 0 17 38 1 0 19 39 1 0 19 40 1 0 20 41 1 0 21 42 1 0 M END