HMDB0038027 RDKit 3D beta-Ionyl acetate 41 41 0 0 0 0 0 0 0 0999 V2000 4.5012 -1.4796 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -1.4414 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -2.3695 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -0.4541 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -0.4760 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.7336 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -0.5988 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.4683 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.5858 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 1.7606 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 2.8833 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 1.9894 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 0.6842 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -0.3808 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.6239 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -1.7099 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -1.1841 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -0.9233 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -2.5473 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -1.1082 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -1.3665 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.5932 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 1.0360 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.4801 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -1.5151 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 1.3768 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 2.7468 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 3.0887 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 3.7987 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 2.3663 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 2.7591 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.4198 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 0.8544 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -1.3499 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 -0.1697 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -1.9109 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -2.6643 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -1.4446 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.5879 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -1.0582 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -2.2612 1.7331 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 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 9 1 0 1 18 1 0 1 19 1 0 1 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 8 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 16 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 17 41 1 0 M END