HMDB0037224 RDKit 3D alpha-Caryophyllene alcohol acetate 47 49 0 0 0 0 0 0 0 0999 V2000 4.5706 2.1636 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 0.9360 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.2260 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.9534 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -0.1002 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -0.2348 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 0.1591 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -1.6515 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.4459 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -1.7038 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -0.2108 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 0.3011 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 0.5203 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -0.2226 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 0.2617 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.8268 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 1.4272 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 0.6201 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 0.7658 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 1.9831 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 2.8815 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 2.6012 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -1.0041 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.2363 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.3169 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 -0.2998 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -2.1417 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -1.7572 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -3.2414 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -3.0557 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.0465 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -1.9421 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.3598 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.2153 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -0.2576 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 1.4928 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 0.0313 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -1.2990 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -1.7775 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -0.5092 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.0123 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 2.3520 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 1.1643 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 1.5632 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -0.0764 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 1.5998 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 1.7708 0.8832 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 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 11 5 1 0 19 13 1 0 19 6 1 0 1 20 1 0 1 21 1 0 1 22 1 0 5 23 1 0 7 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 12 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 M END