HMDB0035686 RDKit 3D beta-Citraurinene 73 73 0 0 0 0 0 0 0 0999 V2000 11.2449 -0.2655 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5989 0.4935 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4248 1.2666 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2768 0.4773 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4644 -0.2830 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 -0.2479 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -0.9985 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -1.7894 -2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -1.0234 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.3055 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -0.3833 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 0.3007 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 0.1948 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.6445 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 0.8879 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.8612 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 1.5843 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 1.5561 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 2.3373 3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 0.8049 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 0.7956 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 0.0380 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 0.1419 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0764 0.9981 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6804 -0.5208 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1556 -0.7220 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0807 0.4566 -1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 -1.4386 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 -0.7442 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -1.8467 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 0.0991 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8783 -1.2928 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1088 0.2386 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3489 -0.3341 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4786 0.9383 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 1.1551 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3314 2.3502 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 1.0403 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 -0.8430 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.3240 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -2.4554 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 -1.1596 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.4870 -3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -1.6128 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 0.2927 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.9843 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 0.8966 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -0.2589 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.6843 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.7798 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 1.4908 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 0.2812 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.1788 3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 2.9971 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 2.9748 4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 1.6545 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 0.2374 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 1.3776 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6124 0.6053 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7446 2.0343 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1510 0.8911 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6164 0.0990 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9869 -1.4829 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8845 -1.3825 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9304 0.7547 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 -1.5723 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9995 -2.4878 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -1.8389 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -2.8737 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -1.8480 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 1.1659 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -0.2790 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 0.1055 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 22 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 5 39 1 0 6 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 0 10 45 1 0 11 46 1 0 12 47 1 0 14 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 16 52 1 0 17 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 24 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 31 71 1 0 31 72 1 0 31 73 1 0 M END