HMDB0110053 RDKit 3D TG(i-19:0/14:0/a-21:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -4.3103 -5.7237 -6.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -6.0383 -6.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -5.6526 -7.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -4.1833 -7.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -3.3903 -6.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -1.9083 -6.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -1.1051 -5.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.3918 -5.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 1.2446 -4.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 2.7039 -5.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.0342 -5.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 2.7736 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 3.0817 -4.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 2.8333 -2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 2.6267 -2.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 2.8304 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 2.6274 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5872 3.8338 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 3.4629 1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 3.0404 2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0861 2.9612 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 2.6546 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 3.6344 4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 3.2876 6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 1.9334 6.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 1.6784 6.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 2.2154 6.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 3.6270 7.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 4.6132 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 6.0198 6.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 5.9901 7.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 5.6201 6.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 5.5500 7.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 4.4883 8.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 4.4665 8.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 4.2213 7.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 2.9403 6.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 2.6287 5.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 1.2853 5.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 3.6856 4.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 3.4377 3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 1.4692 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 0.2182 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -0.8686 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -0.6435 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 -2.2495 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -2.7190 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -2.6600 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -3.3685 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -3.2714 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -3.8459 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -3.9880 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -2.8745 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -2.4285 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -3.5458 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -3.1882 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -2.8704 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -2.5284 -4.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -2.2748 -5.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -1.8865 -7.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.6924 -8.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -1.2733 -9.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -3.0425 -8.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 -6.3580 -6.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 -6.0103 -7.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -4.6649 -6.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -5.5498 -5.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -7.1274 -6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -5.7900 -7.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -6.3171 -8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -3.9555 -8.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -3.9972 -8.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -3.6399 -6.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -3.5681 -5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -1.6155 -7.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.7200 -7.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -1.3388 -4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.3324 -5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 0.6093 -6.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 0.6018 -6.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 0.9162 -3.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 1.0803 -4.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.9554 -6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 3.3295 -4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 4.1444 -5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 2.5408 -6.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 1.7594 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 3.4851 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 2.5426 -4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 4.1812 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 2.4069 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 4.6857 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 4.1091 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3545 2.8326 4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 1.6083 4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 3.6886 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 4.6248 4.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 4.0950 6.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5287 3.2352 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.7346 7.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 1.1451 5.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 1.8986 4.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 0.5335 6.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 1.7494 6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 1.6253 7.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 3.9816 7.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.7077 7.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 4.3446 5.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 4.7825 5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 6.2263 7.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 6.7353 5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 7.0693 7.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 5.3988 8.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 6.3525 5.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 4.5997 5.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 6.5128 7.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 5.2770 6.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 4.6997 8.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 3.4925 7.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 3.6380 9.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 5.3905 9.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 5.0699 6.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.0579 8.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 2.1178 7.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 2.8619 6.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 2.5157 6.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 1.1294 4.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 1.2995 5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.4885 5.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 4.6423 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 3.7764 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 2.5712 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 4.3231 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 3.3564 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 1.4154 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 1.6971 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -2.8886 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -2.3876 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -2.1180 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -3.7653 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -3.1932 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.6454 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -2.9123 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -4.4385 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -2.1626 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -3.7030 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -4.9183 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -3.3895 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -4.4165 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.8695 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -1.9796 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 -3.1236 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -2.1157 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.5821 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -4.5144 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.7305 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -4.0834 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.3180 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -3.7521 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -1.9671 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -3.4033 -5.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -1.6552 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 -3.2503 -5.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -1.4850 -5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -0.9635 -7.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -2.7316 -7.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -1.0047 -7.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -2.1383 -10.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.5929 -9.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -0.7399 -9.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 -3.8745 -8.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -3.2133 -7.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -3.0467 -9.3879 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 17 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 17 91 1 6 18 92 1 0 18 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 39127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END