HMDB0003045 RDKit 3D Ergothioneine 30 30 0 0 0 0 0 0 0 0999 V2000 -2.3288 -1.6009 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.3029 -0.1457 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5073 0.7076 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 -0.0753 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.2655 0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4828 0.3905 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 0.3883 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -0.6679 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -0.2589 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.9781 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 1.9039 0.9298 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 1.3834 0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 0.2014 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.2936 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -0.6168 2.6676 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4890 -2.2936 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -2.0799 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.5543 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 1.7276 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 0.4709 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 0.6435 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 0.9455 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -0.2066 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -0.8593 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -1.3529 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.2330 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 1.4227 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -1.6205 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 -0.8030 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 2.3345 0.3839 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 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 12 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 1 6 26 1 0 6 27 1 0 8 28 1 0 9 29 1 0 12 30 1 0 M CHG 2 2 1 15 -1 M END