HMDB0067034 RDKit 3D TG(a-21:0/i-18:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 4.0694 -11.3958 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -10.8192 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -10.3051 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -9.2418 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -10.0374 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -9.0555 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -7.6799 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -6.7357 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -5.3395 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -5.2765 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -3.9837 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -2.7757 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -2.7458 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -1.3771 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -0.8551 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 0.6151 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 1.2439 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.6902 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 1.3542 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 0.9415 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 1.5519 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 1.2012 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9921 -0.2302 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4771 -0.4186 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7071 0.0563 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7614 0.6033 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 -0.1166 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6045 0.2149 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1884 -0.3098 2.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2035 -1.7217 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 -2.2008 1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 -3.4881 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 -4.1529 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -3.9953 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -3.2975 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -3.6893 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -2.8559 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -3.1233 -3.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -2.2137 -4.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -0.8114 -3.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.2460 -4.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 1.6051 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.7560 -4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 4.0646 -4.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 5.1933 -5.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 6.5339 -4.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 6.6118 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 6.3887 -3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 7.4309 -4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 7.2984 -4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 5.9619 -5.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 7.6101 -3.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 6.8084 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6131 -0.0574 3.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 0.8555 3.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 1.4103 2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 1.2588 4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 2.0905 4.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 2.6550 5.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 3.4458 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 4.1125 4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 3.2399 5.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 4.0765 6.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 3.2666 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 2.2414 6.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 2.9220 5.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 1.9641 4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 0.9325 3.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.4816 2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 2.2540 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 2.7718 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 3.6889 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 1.6756 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -10.7363 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -12.4016 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -11.4667 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -11.6697 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -10.0547 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -11.2107 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6786 -8.7894 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -8.4944 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -9.6622 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -9.6479 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -10.9958 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -9.4203 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -8.9188 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -7.2875 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -7.7275 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -6.6227 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -7.1390 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -4.7231 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -4.9484 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -5.9992 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -5.6924 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -3.7112 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -4.1500 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -2.3467 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -1.9548 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -2.9666 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -3.4561 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.4603 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.6488 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -1.4033 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 -0.8274 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 0.5640 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 1.1727 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 2.3322 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 0.9982 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -0.3677 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 0.5967 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 2.4442 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 1.0527 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 1.4145 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4346 -0.1473 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 2.6556 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.1531 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2120 1.8192 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8534 1.6796 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -0.6268 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3772 -0.8262 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6927 -1.4960 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1384 0.1114 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2918 -0.3737 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7131 1.2823 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 0.2596 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8191 -1.7764 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7333 -2.3539 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -3.7277 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -5.0761 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -3.7217 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -2.2318 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -4.7553 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -3.5661 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.8071 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -3.2116 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -2.9775 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -4.1605 -3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -2.4555 -4.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -2.4124 -5.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -0.4870 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -0.7631 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.1267 -5.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 0.2364 -5.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 1.5899 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 1.7296 -3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 2.8641 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 2.6981 -5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 4.0102 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.1807 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 5.2288 -5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 5.0313 -5.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 7.3173 -5.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 6.6993 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 5.8238 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 7.6335 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 5.3805 -3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 6.3537 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 7.3957 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 8.4463 -3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 8.0747 -5.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 6.1012 -5.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 5.1773 -4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 5.7175 -5.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 7.5976 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 8.6827 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 7.3115 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 5.7580 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 6.7832 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 0.3944 5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 1.7977 5.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.4803 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 2.9657 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 1.9124 5.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 3.4239 5.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 2.7098 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 4.1353 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 4.9417 5.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 4.6596 4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 2.5212 5.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 2.7723 6.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 4.7382 5.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 4.7574 7.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.7806 7.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 3.9093 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 1.5216 5.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 1.7184 7.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 3.5088 4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 3.6519 5.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 1.4898 5.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 2.5661 3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 0.2972 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.2349 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 0.6592 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 2.1843 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 3.0779 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 1.5758 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 3.4098 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 4.3300 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 4.3319 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 3.1137 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 1.0135 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 2.1393 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 1.0516 0.0774 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 3 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 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 2 0 32 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 29 54 1 0 54 55 1 0 55 56 2 0 55 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 71 72 1 0 71 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 4 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 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 6 30126 1 0 30127 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 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 51161 1 0 51162 1 0 51163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 53168 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 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END