HMDB0036789 RDKit 3D Caryophyllene alpha-oxide 40 42 0 0 0 0 0 0 0 0999 V2000 0.3327 3.1413 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 2.0840 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 1.9314 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 1.2565 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 0.1735 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -0.3165 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.1278 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -2.2658 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -1.5269 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.2128 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -0.2439 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 1.0683 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.1390 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.3992 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -0.8970 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -0.9414 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 3.8761 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 3.2990 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 2.9368 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.3376 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 2.0672 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 0.9174 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 0.3625 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -2.8894 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -1.8698 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.8351 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.0772 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -2.6388 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -2.1100 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -0.8242 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.0993 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 0.8267 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.5060 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 1.5623 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -1.0353 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -1.8632 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 -0.1502 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -0.6218 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.5005 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -2.0390 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 12 2 1 0 7 5 1 0 14 11 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END