HMDB0040516 RDKit 3D Bauerenyl acetate 86 90 0 0 0 0 0 0 0 0999 V2000 8.3570 1.3271 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 1.1143 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 1.1391 -2.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 0.8883 -0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 0.6853 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 1.8597 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 1.6829 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 0.4042 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 0.6180 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.2319 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 1.4868 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 1.3723 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 0.1726 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 0.3503 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 0.1508 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.1663 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 1.0991 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 1.2221 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 2.6690 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 0.4206 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -0.9913 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -1.1796 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -1.7586 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -2.2174 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.2470 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -1.0941 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -1.3673 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.0121 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -2.0706 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -2.0739 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -0.7022 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -0.6527 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -1.2123 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -1.6157 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8126 1.0281 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5830 2.4053 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8136 0.7523 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 0.7571 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 2.2343 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 2.7251 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 2.5778 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 1.4721 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 0.7167 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -0.1579 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 1.5829 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.2240 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 2.2865 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 1.8750 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 2.2949 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 1.3406 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.2560 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.0721 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 1.3984 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 0.6070 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 2.1872 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6217 1.5457 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 0.1549 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 1.7974 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 0.9764 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 2.7550 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 2.9520 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 3.2943 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 0.3769 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 0.9999 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -1.1905 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 -1.7463 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 -1.2425 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -2.7377 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -2.0803 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -2.1752 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -3.2258 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -3.1770 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -2.2945 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.3950 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.6902 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -1.4225 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -3.0392 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -2.2142 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -2.8149 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -0.6202 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -1.5954 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -2.1058 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -0.4811 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -2.6423 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 -1.2909 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -1.6608 -2.1113 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 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 5 1 0 31 8 1 0 28 10 1 0 26 13 1 0 22 15 1 0 1 35 1 0 1 36 1 0 1 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 9 43 1 0 9 44 1 0 9 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 19 60 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 31 80 1 0 33 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 34 85 1 0 34 86 1 0 M END