HMDB0035152 RDKit 3D Digeranyl 54 53 0 0 0 0 0 0 0 0999 V2000 6.2235 0.0158 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 0.4908 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 1.3439 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 0.1571 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -0.7048 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.0249 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -0.8699 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -2.1973 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -0.5540 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 0.6908 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 1.5093 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.7084 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 0.3442 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 0.7772 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -0.4946 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 0.1193 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 0.4562 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 -0.1634 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7088 0.1752 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 -1.1956 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 -1.0958 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 0.3300 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 0.3877 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4178 2.4012 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7283 1.3180 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 0.9171 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 0.5149 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.6405 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -0.9417 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 1.0287 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 0.1208 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -2.3295 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -2.9659 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -2.2764 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -1.2846 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 0.3847 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 1.3001 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 1.9297 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 2.3604 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 0.4138 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 0.1016 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 0.6278 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.8157 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -1.4770 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -0.7805 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 1.0496 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.5764 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 1.2183 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 -0.5094 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 1.1957 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8161 0.2351 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 -1.9799 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3806 -0.7528 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -1.6743 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 14 41 1 0 14 42 1 0 14 43 1 0 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 M END