HMDB0301707 RDKit 3D Valoneic acid dilactone 44 48 0 0 0 0 0 0 0 0999 V2000 -5.2255 1.5745 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 1.4144 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.4711 -1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 0.1438 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -0.8142 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 -2.0088 -3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 -2.9377 -3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -2.2671 -3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -3.4673 -3.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -1.3217 -2.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -1.6237 -3.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.1232 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 0.7484 -1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 0.7089 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 0.8026 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 0.7597 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 0.8462 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.9717 -1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.8017 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 0.6711 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 0.6250 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.7229 2.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 0.4890 4.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 0.4398 5.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.3971 4.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.4406 3.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 0.3498 3.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 0.2247 4.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.3971 2.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 0.5273 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 0.5735 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.4695 0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.6232 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 0.5787 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 2.9390 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 -0.5990 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 -2.6957 -3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -4.1218 -4.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -2.4983 -3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 0.9082 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 0.6960 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 0.5002 5.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.2913 5.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 0.3717 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 30 33 1 0 33 34 1 0 12 4 1 0 31 14 1 0 33 16 2 0 34 20 2 0 34 26 1 0 3 35 1 0 5 36 1 0 7 37 1 0 9 38 1 0 11 39 1 0 15 40 1 0 22 41 1 0 24 42 1 0 25 43 1 0 32 44 1 0 M END