HMDB0066197 RDKit 3D TG(a-21:0/10:0/a-25:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 -2.9353 -7.2331 -4.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -7.0341 -4.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 -8.3125 -4.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5084 -8.2767 -4.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3197 -7.2295 -4.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3567 -7.4211 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2372 -6.3488 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3226 -6.3585 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9784 -6.0898 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0318 -6.0418 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8124 -6.7356 2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1732 -5.1742 2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1183 -4.9996 3.5315 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9367 -3.6954 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -2.7116 3.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -1.3884 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6830 -0.9434 3.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 -0.6181 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2738 -0.1218 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 0.5969 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.3817 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 0.3919 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -0.3796 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -1.3982 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -2.0097 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.9472 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.4803 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.5888 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 0.4546 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 1.7900 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 1.9066 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 3.2406 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 3.3922 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3371 4.6561 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7914 5.9263 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 7.1487 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8351 8.3926 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4290 9.6563 2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 9.6699 3.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 10.8190 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 12.1588 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -4.9808 4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -4.0194 3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -2.7275 4.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -2.2249 5.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -1.8659 3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -0.5004 4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 0.3289 3.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 1.6901 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 2.5890 3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 2.8570 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 3.8544 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 4.3571 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 3.6332 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 3.0370 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.4943 -3.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.9254 -4.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 0.7355 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.2570 -4.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -0.9487 -4.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -0.7621 -3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -1.9767 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 -1.6640 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 -2.3274 -3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -3.5333 -3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -7.5563 -3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -8.0259 -4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -6.2920 -4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -6.1637 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -6.8112 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 -9.0849 -5.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 -8.6942 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9549 -9.2895 -4.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -7.9922 -6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8339 -6.2461 -4.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -7.2219 -4.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 -8.4024 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -7.4241 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8949 -5.3550 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2529 -6.4869 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0702 -5.5780 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6677 -7.3582 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3516 -6.9949 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -5.2194 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7582 -5.7682 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 -3.9384 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 -3.5497 4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 0.2502 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -1.2081 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -0.9692 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 0.6045 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 1.0405 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 1.4024 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -0.8935 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -1.1347 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 1.1170 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 1.0195 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 0.3298 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.8386 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -2.2766 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -1.0843 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -2.3219 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -2.8469 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -1.4744 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -0.1079 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -0.1880 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -1.3733 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 0.7825 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.5180 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 0.3766 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 -0.3987 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 1.8102 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 2.6297 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 1.7256 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2876 1.0998 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 4.0844 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 3.2339 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 3.1673 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2757 2.5511 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 4.6200 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4428 4.6556 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 5.9858 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 5.9926 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 7.0929 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 7.1533 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 8.4182 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 8.4366 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4731 9.7812 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1262 9.6018 3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 8.8210 4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 10.6240 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 10.7135 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 10.8407 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 12.9382 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 12.3208 3.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1591 12.2992 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -5.1234 5.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 -5.9817 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -2.3722 3.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -1.7822 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.0283 4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -0.5466 5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -0.1984 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.4099 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 2.1711 4.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 1.5664 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 2.2426 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 3.6170 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 1.8578 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 3.2731 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 4.7553 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 3.5751 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 4.9177 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 5.3171 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 4.3418 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 2.8528 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 3.8862 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 2.2734 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 1.8079 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 3.3615 -3.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 2.6916 -4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 1.6671 -5.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -0.1123 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.9658 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 1.0707 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -0.0717 -5.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -1.8092 -4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -1.3815 -5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -0.5586 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.0973 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.8532 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 -0.5704 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -2.2816 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 -1.7729 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -2.5639 -4.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -1.4681 -3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4771 -3.2615 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -3.9370 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -4.3538 -3.9656 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 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 13 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 62 63 1 0 62 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 13 85 1 1 14 86 1 0 14 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 39129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 63172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END