HMDB0041388 RDKit 3D Valeracetate 48 50 0 0 0 0 0 0 0 0999 V2000 4.9615 1.9513 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 0.8412 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -0.2936 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 1.0446 -1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 0.3055 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.6623 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -1.8471 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -1.2224 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -1.5144 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -2.6810 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -2.1000 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -1.1578 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -0.0739 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 1.0998 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.9165 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 1.8921 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 2.5250 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 1.1292 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -0.2647 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -0.4035 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 2.3595 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 1.5611 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 2.7465 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 0.9076 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -0.3304 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 -2.0056 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -1.7648 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -2.8190 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.3591 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -3.4249 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -3.1087 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -3.1524 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -2.0798 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -0.6173 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 -1.7093 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 0.3119 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 1.1984 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.0382 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.8770 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 2.7117 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 3.2302 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.8033 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 3.1429 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 1.0175 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 1.5908 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.0238 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -0.1840 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -0.4018 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 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 18 19 1 0 19 20 1 0 13 6 1 0 20 15 1 0 20 9 1 0 1 21 1 0 1 22 1 0 1 23 1 0 5 24 1 0 5 25 1 0 7 26 1 0 7 27 1 0 7 28 1 0 10 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 M END