HMDB0109454 RDKit 3D TG(i-18:0/i-24:0/18:0) 191190 0 0 0 0 0 0 0 0999 V2000 -0.0704 0.9708 7.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 2.2865 7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 3.0807 6.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 4.3853 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 5.1572 5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 6.4580 5.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 7.2386 4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 6.4610 3.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 6.1967 2.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 7.4671 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 7.2935 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 6.4510 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 6.2750 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 5.6749 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 5.5696 -3.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 5.0415 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 5.8678 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 5.2575 -3.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 5.8795 -3.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 3.9744 -4.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 3.2597 -4.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.8418 -4.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4591 2.0694 -5.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.9396 -6.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 1.1712 -7.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 2.3699 -7.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 0.1542 -7.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 0.2972 -7.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 0.2434 -5.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.9538 -4.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 -1.4024 -4.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -2.6370 -3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -3.1227 -3.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -4.3090 -2.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -4.7549 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -5.9224 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -6.4363 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 -7.0155 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -6.2953 -3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 -5.0070 -3.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -4.3634 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -4.0274 -5.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2305 -3.0726 -4.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.3565 -3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 0.2512 -3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -0.3547 -3.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -0.2908 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 0.7323 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.1835 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.1302 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.6117 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 0.7039 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.3647 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -1.2417 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -1.9660 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -3.0116 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -2.6156 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -3.7665 2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -4.2687 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -3.2027 5.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -3.5993 6.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -4.0735 6.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -3.0614 6.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 -3.6848 6.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -2.8390 5.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -2.4085 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -3.5805 3.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6550 -4.4000 3.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 -2.9788 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 0.3195 7.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.1334 8.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 0.4608 7.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 2.0767 6.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 2.8457 7.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.5155 6.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 3.3602 7.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 4.1580 5.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 4.9692 6.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 5.3486 6.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 4.5495 5.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 6.3689 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 7.1335 5.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 7.4453 5.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 8.2257 4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 7.0515 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 5.5498 4.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 5.5582 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 5.5878 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 8.0759 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 8.0436 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 6.8130 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 8.2554 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 6.9241 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 5.4513 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 7.2629 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 5.5795 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 6.3588 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 4.6764 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 6.5659 -3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 4.9232 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 3.9752 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 5.0425 -4.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 6.8859 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 5.8368 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 3.7253 -5.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 3.2119 -4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 1.1995 -5.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 2.8652 -5.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 2.5487 -6.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.4472 -8.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.8176 -7.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 1.2636 -7.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -0.4934 -7.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 0.4908 -5.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 1.1755 -5.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -1.8030 -5.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -0.7342 -3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.8055 -5.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -0.6130 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -3.4537 -4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -2.2992 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -2.3685 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -3.4752 -4.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -4.0266 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -5.1183 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -3.8549 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -4.8788 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -5.5211 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -6.7069 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -5.6117 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -7.2178 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -7.3740 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -8.0250 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -6.1018 -4.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -6.9295 -4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 -4.3018 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 -5.1879 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 -5.0193 -5.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -3.2124 -6.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -3.5971 -5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 -4.8977 -6.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -3.2443 -4.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9873 -2.6754 -3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 -2.2772 -5.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -0.4281 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -1.2674 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 1.7014 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.8828 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.8749 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 0.1982 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 0.7000 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 2.0152 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 2.4167 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 2.2864 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 1.2923 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 0.1720 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.8035 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.2353 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -1.9280 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -0.5515 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -1.2063 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -2.3885 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -3.9914 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -3.3122 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.8127 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.2293 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -3.3635 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -4.5966 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -4.7608 3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -5.0712 4.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -2.7834 5.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -2.2963 4.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -2.6834 7.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -4.3960 6.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -5.0650 6.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -4.2562 7.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -2.1615 6.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -2.7870 5.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -3.9147 7.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -4.6290 5.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -3.4394 6.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -1.9472 6.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -1.8169 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -1.7810 4.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 -4.2041 3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4122 -5.2044 4.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 -4.8626 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4339 -3.7035 4.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -3.6515 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 -2.8225 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -1.9614 2.1663 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 2 0 18 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 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 41 43 1 0 22 44 1 0 44 45 1 0 45 46 2 0 45 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 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 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 21105 1 0 21106 1 0 22107 1 6 23108 1 0 23109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 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 42139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 43144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 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 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END