HMDB0035631 RDKit 3D alpha-Irone 37 37 0 0 0 0 0 0 0 0999 V2000 4.5967 -0.4363 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 0.3440 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 1.3829 0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -0.0264 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 0.6983 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 0.4772 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.7147 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 2.9254 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.7064 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 0.5548 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -0.7387 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.7838 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -0.6823 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -0.5956 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.0210 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 0.2369 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.2391 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -0.8643 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -0.8994 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 1.6010 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 0.4623 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 3.5954 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 3.4223 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 2.6488 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 2.5929 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 0.4987 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 0.7833 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -1.1245 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -2.6385 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 -1.3116 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -2.2012 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -1.6524 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.1333 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -0.0521 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -2.6248 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -1.9228 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -2.6967 1.1464 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 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 6 1 0 1 16 1 0 1 17 1 0 1 18 1 0 4 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 12 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 M END