HMDB0061779 RDKit 3D Isocaryophyllene 39 40 0 0 0 0 0 0 0 0999 V2000 0.9486 3.3240 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 2.1990 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 2.2345 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 1.5281 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.4264 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.8529 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -1.8464 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -1.2549 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.1985 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.2888 -0.0654 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0682 0.9315 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2193 0.7372 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -0.7329 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -1.4411 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 -1.4211 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 3.3527 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 4.2803 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 3.2963 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 1.7843 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.2224 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 2.2343 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.7155 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -1.8516 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -1.6762 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -2.8837 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -0.6550 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -2.3163 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 -2.2253 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -0.9019 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 -0.0827 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.8669 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 1.2311 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 0.9838 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -1.8637 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -0.7872 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -2.3181 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -2.4700 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.8214 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -1.4585 -0.4418 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 2 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 12 13 1 0 13 14 1 0 13 15 1 0 11 2 1 0 13 10 1 0 1 16 1 0 1 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 30 1 1 11 31 1 6 12 32 1 0 12 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 M END