HMDB0015654 RDKit 3D Methacholine 29 28 0 0 0 0 0 0 0 0999 V2000 3.4145 1.3276 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 0.3962 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 0.2652 -1.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -0.3290 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -1.2093 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -2.6485 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -0.8881 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 0.3653 0.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.3738 0.5002 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 0.3521 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 1.5180 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.0852 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 2.3756 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 1.3234 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -1.2295 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -3.2907 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -2.7194 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -2.9700 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -1.6798 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -0.9798 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 1.1959 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -0.4616 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.9779 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 0.1902 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -0.5044 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.3280 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 1.3843 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 2.0192 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 2.3059 -0.1361 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 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M CHG 1 8 1 M END