HMDB0030151 RDKit 3D beta-Sitosterol acetate 85 88 0 0 0 0 0 0 0 0999 V2000 -5.3825 2.5583 -2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 1.3540 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 1.4404 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 0.3067 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 0.2475 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -0.8853 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -0.6276 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -0.9300 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -2.1103 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -2.6865 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -1.8396 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -0.7447 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.3314 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -0.6612 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 0.1640 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 0.8168 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 0.6283 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 -0.0589 -0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7618 0.4869 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0345 -0.2320 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7289 1.6330 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 -0.2061 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 -0.0773 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 0.5154 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 2.0443 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 0.2196 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.1928 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -0.0647 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -1.2306 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -2.2897 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7897 1.4408 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 0.2049 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3485 1.5478 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 3.4792 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 2.3783 -3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 2.7484 -3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 1.3485 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 0.4498 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 2.4035 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 0.4502 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -0.6319 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 0.1628 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 1.1863 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -1.8771 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 0.4369 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -0.9645 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 -1.2283 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 0.0386 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -1.8154 3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -2.8874 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -3.7670 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -2.6228 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -2.5062 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.2050 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -2.4440 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -1.3010 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -0.8296 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 1.9005 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 0.4843 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 1.5927 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2752 -0.7886 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8884 0.4539 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 -0.9492 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -1.2871 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 0.0325 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -1.1052 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.4875 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 2.2964 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 2.4301 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 2.5740 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 1.2208 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 0.5595 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -1.1659 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 0.9136 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -0.0440 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -3.2871 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -2.1359 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -2.2576 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 2.3386 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1074 0.0082 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5217 0.2998 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -0.6687 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4202 1.8300 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 0.5327 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 2.2918 1.2683 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 6 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 3 31 1 0 31 32 1 0 31 33 1 0 29 8 1 0 29 11 1 0 26 12 1 0 24 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 11 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 32 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 33 85 1 0 M END