HMDB0040290 RDKit 3D Butyl octadecanoate 68 67 0 0 0 0 0 0 0 0999 V2000 -8.6847 -0.7400 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6351 0.5227 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 0.9558 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 1.2240 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 0.1209 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -0.9697 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -0.3981 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -1.5432 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -1.3499 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -0.8009 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.5967 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.0059 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 0.9171 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 1.3650 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.3234 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -0.0494 2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.0287 1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -0.5073 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -0.5646 2.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 0.0324 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 0.5091 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 1.0431 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 -0.0557 -2.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -1.2339 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6921 -0.5017 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9095 -1.4327 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7125 -1.2190 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 0.3597 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1244 1.3394 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5447 1.9021 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9580 0.2020 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5975 1.9855 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 1.7996 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -0.3274 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.5030 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -1.7515 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -1.3995 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 0.5022 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -0.1209 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -2.1495 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -2.3098 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.4003 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.7855 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.8585 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.5046 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 0.7996 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 1.2728 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 0.3050 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 2.0186 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 1.5887 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -0.1010 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 0.7363 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 2.4207 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 1.7223 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 2.0040 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 0.0143 3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -0.3779 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -1.0889 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 -2.0335 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -0.2544 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 1.3649 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 1.8298 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 1.4665 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.3507 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 0.3332 -3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 -1.3898 -3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 -1.1549 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -2.1715 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 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 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 M END