HMDB0039034 RDKit 3D Casegravol isovalerate 50 51 0 0 0 0 0 0 0 0999 V2000 -4.0581 -3.2104 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -2.1808 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -1.0284 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -0.9110 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8755 0.1996 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1236 1.2177 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 2.3466 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 3.3194 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 3.1129 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 3.9788 -2.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 2.0213 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 1.0654 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.0533 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -0.0931 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.0692 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -1.0362 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -2.4360 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -0.1789 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -0.7382 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -0.7331 1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.0591 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 0.9141 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.1567 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 0.7925 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.4832 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 2.2218 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -2.9135 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -3.6355 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -4.0528 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -1.7047 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 0.3419 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 2.4451 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 4.2333 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 0.7441 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.9582 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -2.8995 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -2.3825 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -3.0384 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -0.2629 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.2345 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -1.5521 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 0.0610 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -1.2119 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 0.6764 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -0.6093 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 1.0580 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 0.7482 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 2.2900 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 2.9074 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 2.5746 1.1908 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 4 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 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 13 3 1 0 12 6 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 5 31 1 0 7 32 1 0 8 33 1 0 14 34 1 0 15 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 19 40 1 0 19 41 1 0 23 42 1 0 23 43 1 0 24 44 1 0 25 45 1 0 25 46 1 0 25 47 1 0 26 48 1 0 26 49 1 0 26 50 1 0 M END