HMDB0043945 RDKit 3D TG(16:0/20:0/24:0) 191190 0 0 0 0 0 0 0 0999 V2000 7.2550 -0.8820 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 0.4253 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 0.2199 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.5828 -5.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 1.4401 -6.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 2.7340 -7.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 3.4706 -6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 2.6557 -6.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 3.4675 -5.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.7425 -5.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.4620 -4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.6917 -4.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 0.2992 -5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.5022 -5.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 0.1778 -4.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -0.7601 -4.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 -0.1340 -3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 0.2010 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.8701 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -1.9084 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -1.5609 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 -2.8004 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -3.7522 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -4.9531 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -5.8927 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -5.0139 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -6.0491 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -5.6051 0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2930 -6.4741 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -5.8106 2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -4.5744 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -4.0035 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -3.9031 3.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -2.5495 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -2.4348 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -0.9955 2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -0.0483 1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -0.3814 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.4277 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 0.3603 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -1.0689 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -1.5667 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -3.0018 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.5045 -3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -2.7751 -4.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -2.9147 -4.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -4.3737 -5.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -5.4490 1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -4.2855 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -3.2250 1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -4.1733 3.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -2.7372 3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 -2.6736 4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 -1.3018 5.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 -0.3587 4.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 1.0667 4.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 1.8789 3.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 3.3193 3.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 4.1345 2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 4.4206 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 5.2764 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 4.9438 3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 3.6816 3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 3.5469 4.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 2.2982 4.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 2.3167 6.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 1.1135 6.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.1514 6.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 -1.3510 6.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -1.7160 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -0.8493 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 -1.0944 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 1.1297 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 0.8988 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -0.4083 -4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -0.1890 -5.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 1.9740 -4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 2.2817 -5.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 0.8991 -7.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 0.7875 -6.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 2.5592 -8.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 3.4030 -7.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 4.3832 -6.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 3.8000 -5.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 2.4091 -7.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.7529 -5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 3.8255 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 4.3983 -5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 2.5728 -6.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 3.3953 -4.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 0.7898 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 1.7248 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 1.3525 -3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.1872 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 1.2629 -6.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.2403 -6.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -0.6987 -6.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.5020 -5.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 0.6355 -3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.0372 -5.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 -0.8220 -5.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -1.7676 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2733 -0.7947 -4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 0.7969 -4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 1.0265 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 0.7758 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 -0.4320 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1001 -1.4382 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -2.5541 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -2.6962 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -1.0028 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.9692 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -2.5120 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -3.3090 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -4.1473 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -3.3274 -3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -6.1580 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -7.0448 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -4.5916 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -6.4298 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -7.5058 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.5293 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.8043 4.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -2.1699 4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -1.8385 3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -2.9822 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -2.8863 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 -0.9323 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -0.6503 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.9659 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -0.0251 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 -0.2227 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4977 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 1.5178 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 0.3100 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 0.9708 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 0.7718 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -1.7516 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -1.0091 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -0.9674 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -1.4197 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -3.6088 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 -3.0656 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -4.6145 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -3.3389 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -1.7007 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -3.1155 -5.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -2.4741 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -2.3962 -5.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -4.7630 -6.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -4.4032 -5.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -5.0128 -4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -4.5207 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -4.8190 4.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -2.4673 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -2.0533 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 -3.3499 5.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -3.0475 4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -1.3129 5.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -1.0224 5.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -0.6989 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -0.2994 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 1.0016 5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 1.4433 5.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 1.3402 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 1.7897 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 3.2735 3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 3.7871 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 3.7126 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 5.1377 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 3.5142 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 4.9422 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 6.3756 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 5.2852 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 5.0734 4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 5.8047 3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 3.8005 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 2.7764 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 4.4043 4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 3.6476 5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 2.1606 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 1.3950 4.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.3384 6.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 3.2430 6.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.0481 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.2253 7.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -0.1301 6.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 -0.3095 5.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.2504 6.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.1022 6.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 -1.4537 7.7270 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 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 45 46 1 0 46 47 1 0 28 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 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 22113 1 0 22114 1 0 23115 1 0 23116 1 0 27117 1 0 27118 1 0 28119 1 6 29120 1 0 29121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 47152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END