HMDB0037273 RDKit 3D beta-Caryophyllene alcohol acetate 47 49 0 0 0 0 0 0 0 0999 V2000 -1.9626 3.9307 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 2.5040 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.8477 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.8774 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 0.5703 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 0.2750 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -1.0388 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 -2.1697 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -1.8330 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -2.7016 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.2191 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -1.2704 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 0.1236 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 0.2807 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 1.4858 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.6912 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.2423 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 1.5386 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -0.4080 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 4.0630 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 4.6180 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 4.1672 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.2392 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 1.0692 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -1.2903 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.0035 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -2.3572 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.0896 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -2.3049 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.6048 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -3.7615 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -3.2131 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -2.3983 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -1.3003 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.6970 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 0.8958 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -0.5045 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 2.3797 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 1.6990 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -0.0595 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -0.0559 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -1.3144 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 2.4612 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7006 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.9324 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -0.3136 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -0.1990 1.6876 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 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 9 19 1 0 14 5 1 0 19 5 1 0 16 13 1 0 1 20 1 0 1 21 1 0 1 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 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 15 38 1 0 15 39 1 0 17 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 18 45 1 0 19 46 1 0 19 47 1 0 M END