HMDB0005407 RDKit 3D TG(18:0/20:1(11Z)/20:1(11Z)) 181180 0 0 0 0 0 0 0 0999 V2000 2.6776 -13.2086 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 -12.6526 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -11.4633 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -10.3326 -2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -9.8026 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -8.6916 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -7.5409 -2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -6.4173 -2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -6.9268 -3.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -6.4532 -4.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -5.3768 -5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -4.2876 -5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -3.1915 -6.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -2.2653 -5.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -1.3955 -4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -0.3906 -4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -0.7131 -3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -1.2488 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -2.5175 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -2.9392 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -3.7563 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -2.3810 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -2.6810 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -1.8572 2.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7579 -2.0897 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -1.6064 4.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -1.7620 5.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -2.3916 6.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.2728 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.8939 6.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.6360 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -0.1731 4.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 0.0330 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 1.5183 2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 1.8073 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.3219 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 3.6963 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 3.0235 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 3.3163 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 4.7630 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 5.3797 -2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 4.6881 -3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 4.7503 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 6.1358 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 5.9742 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -2.2603 1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -1.3716 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.2096 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.7587 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 -0.7988 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 0.4980 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 0.4647 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 1.9191 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 1.9584 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6815 3.2442 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9599 4.4334 2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 4.4798 3.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 3.6433 3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 4.1042 3.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 5.4987 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 6.0894 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 5.3679 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 5.3598 3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 6.7519 3.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 6.6931 4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 5.9350 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 5.9400 5.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -12.9097 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -12.8002 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -14.3060 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -12.3124 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -13.4380 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -11.1633 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -11.7162 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 -9.5250 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -10.6971 -3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -10.5990 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -9.4556 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -9.0913 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -8.3751 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -7.8013 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -7.0999 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -5.5314 -2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -6.1651 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -7.7491 -3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -6.9079 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -5.8498 -6.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -4.9881 -4.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.9510 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -4.7617 -6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -3.6258 -7.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -2.5619 -7.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -1.6003 -6.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -2.8686 -5.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -0.7842 -5.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -1.9822 -4.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 0.3232 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.3063 -5.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 0.2698 -3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.3627 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -1.4666 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.4734 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -2.3853 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -3.3071 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -3.7521 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 -2.5871 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -0.7974 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -3.1737 3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -1.5396 3.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -0.1733 6.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -1.5335 7.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -2.9636 6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -1.3781 7.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.2447 4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -2.0302 4.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 0.2587 5.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 0.3655 4.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -0.3602 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -0.4464 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.0507 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 1.9396 3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 1.4469 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 1.2959 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 3.6453 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8074 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 4.7999 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 3.4317 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 3.3519 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 1.9210 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 2.7010 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 2.9465 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 4.9364 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 5.3204 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 6.4459 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 5.2439 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 5.2454 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 3.6508 -3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 4.2059 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 4.2205 -3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 6.7629 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 6.6171 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 5.6233 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 6.8996 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 5.1271 -3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -2.1989 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -2.6660 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -1.3201 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 -0.5992 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 1.0202 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 1.2061 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -0.0489 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -0.0450 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 2.5538 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 2.3245 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 1.3853 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9764 1.3040 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4895 3.0461 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3246 3.5318 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 4.8940 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7229 5.2899 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 4.0691 4.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 5.5573 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 2.5535 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 3.3557 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 5.6171 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 6.1876 3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 6.0650 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 7.1380 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 4.2999 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 5.8503 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 4.7470 4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 4.8668 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 7.2873 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 7.2930 4.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 6.3711 5.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 7.7659 5.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 4.8801 4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 6.4303 3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 5.4757 6.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 6.9825 6.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 5.3173 5.6733 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 2 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 2 0 20 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 2 0 27 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 44 45 1 0 24 46 1 0 46 47 1 0 47 48 2 0 47 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 2 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 0 23106 1 0 24107 1 1 25108 1 0 25109 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 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 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 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 67181 1 0 M END