HMDB0110222 RDKit 3D TG(19:0/i-15:0/a-21:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 -2.4580 -3.9597 -5.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -3.3387 -5.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -3.6135 -4.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -2.9890 -3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -3.1467 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -4.5784 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 -4.7627 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -4.1388 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -4.3383 2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -3.7631 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 -2.2970 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -1.6756 3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -0.2138 3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 0.5700 3.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 2.0244 3.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 2.9062 4.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 4.3349 4.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 5.0411 2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 5.4792 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 6.5989 2.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 5.0158 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 5.8479 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 5.6391 0.3485 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6441 6.9560 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 6.9001 1.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 6.1178 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 5.3754 1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 6.1264 3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 5.1059 4.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 3.7698 3.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 2.7007 4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 1.4770 3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 0.3398 3.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 0.8244 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.2627 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 0.1778 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 0.7820 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 1.1040 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 1.7453 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 1.9598 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 2.6303 -3.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 4.0087 -3.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 4.9409 -3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 6.3091 -3.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 6.9037 -4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 7.2339 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 8.6279 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 4.5912 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 3.7166 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8736 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 2.6505 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 1.2878 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 0.3173 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -1.0964 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -2.0130 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -3.4403 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 -4.3314 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 -5.7742 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -6.6360 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -6.7038 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 -7.2352 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5193 -7.3178 2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 -5.9983 3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -7.9176 3.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -4.8035 -5.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -3.2529 -5.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -4.3134 -6.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -2.2424 -5.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 -3.6651 -6.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -4.6906 -3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -3.1131 -3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -1.8937 -3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -3.4330 -3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -2.5800 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -2.5803 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -4.9869 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -5.1896 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -5.8550 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -4.3127 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -4.6186 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 -3.0393 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -5.4531 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -4.0102 2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -4.0235 4.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8956 -4.3521 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -1.7947 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -2.1750 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 -2.2409 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 -1.9169 4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 0.1231 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.0909 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 0.1392 3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 0.4425 4.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 2.1698 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 2.3572 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 2.6341 4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 2.7161 5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 4.8984 4.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 4.4953 4.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 4.5333 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.9865 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 6.9140 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 5.9030 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 5.7251 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 6.8876 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 7.7535 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 7.1397 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 5.8306 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 5.5336 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 5.1188 5.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 3.8426 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 3.4015 4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 3.0110 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 2.5104 5.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 1.1145 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 1.6726 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.4757 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -0.0466 4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 1.5396 3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.2975 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -0.6565 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -1.1183 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.6930 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 1.0030 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 1.7392 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 0.0906 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 1.7920 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 0.1781 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 2.7647 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.1662 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 2.5767 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 0.9739 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 2.0341 -4.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 2.6804 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 3.9062 -3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 4.4596 -5.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 5.0732 -3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 4.5508 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 6.2544 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 6.8375 -4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 7.9970 -4.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 6.4520 -5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 6.7776 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 7.2776 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 8.6938 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 8.9357 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 9.3836 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 2.6752 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 2.9411 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 0.9895 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.2598 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 0.3298 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.7137 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -1.4861 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -1.1377 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -1.8852 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 -1.7090 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -3.4793 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -3.8585 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 -4.3037 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4619 -4.0239 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -5.8504 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -6.1714 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 -6.4304 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -7.6911 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -5.6766 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -7.3709 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -6.6102 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -8.2670 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 -8.0144 2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -5.1564 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -5.8309 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 -5.9680 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 -7.9227 4.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -8.9778 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -7.2978 4.0036 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 23 48 1 0 48 49 1 0 49 50 2 0 49 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 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 22102 1 0 22103 1 0 23104 1 6 24105 1 0 24106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END