HMDB0070574 RDKit 3D TG(a-25:0/a-25:0/14:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 1.7903 2.3806 -6.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 3.1793 -6.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 2.3758 -7.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 1.6281 -6.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 2.3283 -4.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 3.0882 -3.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 2.2480 -3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 3.1933 -2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 2.5764 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 1.8486 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 1.2927 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.3047 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.1302 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -1.0829 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -2.3040 1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -0.6896 3.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -1.7586 3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -2.5029 4.2634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8688 -1.6599 5.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.4546 4.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 0.5120 5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.3061 6.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 1.7978 4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 1.8252 3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 2.9962 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 4.3208 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 5.3446 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 6.7210 2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 7.6608 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 9.0528 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 9.0196 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 8.4083 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 8.3812 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 7.6350 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 7.6051 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 6.8592 3.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 6.7199 4.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 6.0582 3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 4.6180 3.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 4.2164 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 2.7388 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 1.8805 3.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 1.7662 3.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 0.8430 5.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 2.7484 4.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 3.1349 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -3.7067 4.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -4.9299 4.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -4.8356 3.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -6.2283 4.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -7.4037 4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 -7.4247 3.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -8.5893 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -8.7160 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -7.5623 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -7.0255 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -7.9405 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 -7.1718 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -5.9766 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -6.3644 -2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 -7.1681 -3.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -7.5658 -4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -8.4955 -4.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -8.8291 -5.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -7.5951 -6.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -7.0267 -5.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -5.7928 -6.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -5.1924 -5.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -4.0623 -5.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.7828 -6.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 -1.7821 -6.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.8303 -7.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -1.4403 -7.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.3632 -6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 2.8200 -5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.3418 -5.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 4.1027 -6.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 3.5329 -7.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 1.6095 -7.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 3.0123 -7.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 1.0435 -6.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 0.8198 -5.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.0611 -5.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 1.6321 -4.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 3.4315 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 4.0423 -4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 1.5789 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 1.5996 -3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 4.0768 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 3.6718 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 1.9710 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.4249 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 2.6147 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 1.1017 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 2.1363 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 0.7826 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -0.5927 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 0.7086 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 0.7501 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -0.6841 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -2.3860 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -1.3321 4.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -2.7004 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.1815 5.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -1.3953 6.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.6150 5.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 1.8334 4.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 0.9305 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 1.5595 3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 3.1760 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 2.8539 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 4.2769 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 4.6564 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 4.9622 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 5.2774 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 6.7643 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 7.1006 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 7.7220 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 7.2737 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 9.7147 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 9.5091 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 8.6155 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 10.1079 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 7.3945 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 9.0120 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 7.8350 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 9.3877 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 8.0009 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 6.5595 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 8.6229 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 7.1093 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 7.6286 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 6.0173 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 6.1669 5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 7.7294 4.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 6.6399 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 6.1706 4.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 4.3243 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 3.9675 4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 4.7368 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 4.5184 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 2.5034 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 2.4785 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.7847 3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 2.0974 4.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 0.9179 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -0.0916 4.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 0.6934 5.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 1.3154 5.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 3.7018 4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 2.3048 4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 2.4529 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 2.8479 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 4.1900 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -6.3093 5.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -6.2902 6.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -7.4455 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -8.3293 4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -7.5957 4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -6.4681 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -8.5422 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 -9.5166 3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -8.9865 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -9.6412 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -7.8366 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -6.7185 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -6.4562 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -6.1884 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -8.2826 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 -8.8700 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6230 -7.8178 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -6.7974 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4369 -5.4188 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -5.2375 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -6.7778 -2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -5.3899 -3.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -8.0428 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4718 -6.5561 -4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -6.6250 -5.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -8.0978 -5.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -8.1385 -3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -9.4333 -4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -9.5188 -5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 -9.2382 -6.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -7.9380 -7.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -6.8129 -6.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -6.7162 -4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -7.7859 -5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -6.0467 -7.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -5.1064 -6.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -5.9862 -4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -4.8394 -4.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -3.7868 -4.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -4.3822 -6.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.2551 -5.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.8000 -6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.7815 -5.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -2.0825 -7.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -3.5815 -7.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -2.9549 -8.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -1.5366 -8.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -0.9403 -6.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -0.7886 -8.2467 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 1 0 21 22 2 0 21 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 18 47 1 0 47 48 1 0 48 49 2 0 48 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 17101 1 0 17102 1 0 18103 1 6 19104 1 0 19105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 25110 1 0 25111 1 0 26112 1 0 26113 1 0 27114 1 0 27115 1 0 28116 1 0 28117 1 0 29118 1 0 29119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 44147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 46154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 71196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END