HMDB0304584 RDKit 3D buddlenol C 46 47 0 0 0 0 0 0 0 0999 V2000 5.9395 -1.2341 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -1.4435 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -0.8025 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 0.0028 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 0.6289 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 1.4970 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 1.5711 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.5665 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 2.6145 -2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 3.3656 -2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 0.6615 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.1604 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.3893 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 0.9150 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 2.2053 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 2.6145 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 3.8163 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 1.6521 1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -0.9763 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.5322 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -2.9035 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -3.7704 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -0.6887 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.3369 -0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 0.4013 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -0.3990 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -0.9887 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -1.7846 2.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 -0.1151 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.5802 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -1.6171 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.1518 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 2.1773 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 4.0072 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 2.2190 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 0.1828 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 2.9415 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 1.4290 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -1.6234 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -3.5194 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 -3.8041 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -4.7975 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -2.3190 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.8818 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.5593 3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -2.2569 2.7788 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 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 16 18 1 0 13 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 24 1 0 5 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 3 1 0 23 11 1 0 1 29 1 0 1 30 1 0 1 31 1 0 4 32 1 0 6 33 1 0 10 34 1 0 12 35 1 0 14 36 1 0 15 37 1 0 18 38 1 0 19 39 1 0 22 40 1 0 22 41 1 0 22 42 1 0 24 43 1 0 25 44 1 0 26 45 1 0 28 46 1 0 M END