HMDB0033537 RDKit 3D Fragransol A 53 55 0 0 0 0 0 0 0 0999 V2000 7.1788 -0.7900 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 -0.1920 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 0.1891 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -0.0061 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 0.3756 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 0.1540 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 1.2870 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.9639 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 1.7429 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 3.0627 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 3.8499 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 1.2243 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -0.0873 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.6813 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -1.3610 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -2.6991 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.2822 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 -0.5566 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 1.2815 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -0.8511 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -0.3451 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -0.9372 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.1705 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 0.9573 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 1.1515 -2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 0.7708 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 0.9666 -3.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -1.5973 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -0.0255 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2107 -1.2039 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -0.4561 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -0.1410 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 3.3836 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 4.8621 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 4.0407 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 1.8821 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -1.4540 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -3.2119 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -2.9363 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -3.1787 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 0.7254 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0750 0.0447 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 -1.3639 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -1.0052 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 1.0295 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.8918 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.2342 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.0301 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -2.3326 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -3.0263 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.2586 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 1.6121 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 0.6680 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 13 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 5 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 3 1 0 22 6 1 0 21 8 1 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 0 6 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 20 46 1 0 22 47 1 0 23 48 1 0 23 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 27 53 1 0 M END