HMDB0030919 RDKit 3D Acorusdiol 42 43 0 0 0 0 0 0 0 0999 V2000 1.3221 2.7235 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 1.3449 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.5051 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.9449 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 1.8463 -1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 0.3439 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -0.3506 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -0.9380 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 0.7191 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -0.5822 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.5241 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -0.8626 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -1.6242 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -0.8732 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -2.1578 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -0.0169 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 0.8826 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 2.0550 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 3.2421 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 2.7597 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 3.3093 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 1.1475 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -1.1082 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -1.9521 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -0.3244 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 -1.0338 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 0.7343 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 0.4046 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 1.7024 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.0548 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -1.1960 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -1.9271 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -2.4145 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -1.7443 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -2.6289 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -1.1200 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -0.4608 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -2.6484 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 0.5519 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -0.6946 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 0.4731 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 2.4377 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 2 1 0 12 3 1 0 1 19 1 0 1 20 1 0 1 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 13 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 18 42 1 0 M END