HMDB0050660 RDKit 3D TG(20:1(11Z)/20:3n6/O-18:0) 178177 0 0 0 0 0 0 0 0999 V2000 -2.9271 0.8392 -6.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 -0.4630 -6.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -0.2196 -5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 -1.4323 -5.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 -2.4632 -4.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -1.9445 -3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -1.9144 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -2.4191 -3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 -3.5418 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -3.4737 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -2.3388 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -1.8938 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -1.9477 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.4160 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 -1.3370 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 -1.0063 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.0161 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.2546 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 0.8091 3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 2.1710 2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 2.7419 2.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 2.8121 3.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 4.1344 2.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8728 4.9861 3.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 4.4797 4.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 5.0197 5.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 4.4913 5.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 2.9738 5.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 2.4535 5.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 0.9463 5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 0.6611 4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 1.3752 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 0.9237 3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -0.5016 3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 -0.8834 3.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 -0.8444 5.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -1.8531 5.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -3.2243 5.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -4.3349 5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -4.6250 7.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -3.6710 8.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -3.3634 7.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -2.4126 8.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 4.0217 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 5.3088 0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 5.4475 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 4.3816 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 6.7355 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 6.9772 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 5.7844 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 5.8802 -3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 6.0758 -2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 6.1581 -3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 4.9135 -4.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 3.7443 -3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 2.4844 -4.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 2.0628 -5.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 0.8716 -5.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -0.1382 -4.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -1.4222 -4.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -2.4661 -4.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -3.6799 -4.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -4.7637 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -4.4678 -3.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -4.1983 -4.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -3.0436 -4.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 1.2758 -7.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 0.5567 -6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 1.5117 -5.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.9128 -7.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -1.1108 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 0.4164 -4.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 0.4241 -6.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.9094 -6.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 -1.0980 -5.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 -2.9572 -5.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -3.2797 -4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 -1.5383 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.4943 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -1.6435 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -2.8699 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -4.4461 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -4.3566 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -2.4517 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -1.4295 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.5351 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -1.6200 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -2.9191 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 -3.2120 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -1.6760 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -0.4160 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.5815 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -1.9364 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 0.9415 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -0.4781 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -0.7445 3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 0.9041 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.1402 3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 1.0240 4.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 4.5283 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 6.0527 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 4.9384 4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 6.1329 5.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 4.7151 6.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 4.7668 6.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 4.8734 5.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 2.5324 6.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 2.7259 4.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 2.5578 7.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 2.9744 5.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4957 6.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 0.4843 6.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -0.4254 4.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 0.9422 3.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 2.4554 3.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 1.2152 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.1800 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 1.5560 3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -0.5668 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 -1.2201 3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -1.7887 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 -0.0618 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 0.1335 5.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6548 -1.1297 5.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -1.5427 5.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -1.7297 6.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 -3.5030 5.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9976 -3.2693 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5152 -5.2822 5.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -4.2853 5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 -4.8405 7.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 -5.6378 7.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -2.7636 8.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -4.2403 9.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -2.9021 6.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -4.2903 7.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -2.0320 9.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -2.9300 9.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.5814 8.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 3.3273 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 3.7089 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 6.5897 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 7.5750 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 7.0987 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 7.9087 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 4.8736 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 5.7292 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 6.6420 -4.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 4.8685 -4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 7.0351 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 5.2802 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 6.9985 -4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 6.3557 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 5.1073 -5.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 4.6690 -5.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 3.4929 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 4.0171 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 2.7431 -5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 1.7087 -4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 2.7583 -6.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 0.6601 -5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 0.1793 -3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -0.4637 -3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -1.8328 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 -1.1829 -5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -2.0845 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -2.8166 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -4.0880 -5.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -3.3449 -5.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -5.1091 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -5.6842 -4.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 -3.6327 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -5.3626 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -4.0434 -3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 -5.1628 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3270 -2.6340 -4.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -3.3929 -6.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -2.2371 -4.6467 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 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 42 43 1 0 23 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 2 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 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 23100 1 6 24101 1 0 24102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 63170 1 0 63171 1 0 64172 1 0 64173 1 0 65174 1 0 65175 1 0 66176 1 0 66177 1 0 66178 1 0 M END