HMDB0032082 RDKit 3D Rosmic acid 54 56 0 0 0 0 0 0 0 0999 V2000 4.3762 3.2119 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 1.8513 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.3100 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 2.1519 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.0502 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.7111 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -0.2716 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -1.2418 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -2.3452 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -3.2079 1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.5856 2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -1.0261 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.1387 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -1.8281 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -0.5726 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 0.5263 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 1.7299 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 1.0305 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.2551 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 1.2473 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 0.6749 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.6981 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -1.4991 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.0427 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 1.9644 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -0.7670 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -0.7044 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -0.0958 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 3.7615 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 3.3377 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 3.5988 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -1.8051 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -3.5141 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -2.1576 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -3.1355 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -1.8091 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 -2.7062 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -0.8537 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 -0.2415 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 1.7390 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 2.6831 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 1.5946 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 2.0442 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 0.9928 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 0.3838 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 0.3294 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 2.2631 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -1.8012 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 0.1221 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -0.5667 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 -1.6872 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 0.6425 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 -0.8609 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 0.3932 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 20 24 1 0 24 25 2 0 5 26 1 0 26 27 1 0 26 28 1 0 24 7 1 0 19 12 1 0 22 12 1 0 1 29 1 0 1 30 1 0 1 31 1 0 6 32 1 0 11 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 17 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 18 45 1 0 19 46 1 0 20 47 1 0 26 48 1 0 27 49 1 0 27 50 1 0 27 51 1 0 28 52 1 0 28 53 1 0 28 54 1 0 M END