HMDB0070339 RDKit 3D TG(a-25:0/16:0/i-15:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 6.7576 3.8511 6.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2599 4.7300 5.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 3.9773 4.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 2.7397 4.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 1.9328 2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9027 1.3550 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 0.3185 3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 0.6252 4.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.4895 4.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 -1.7375 5.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -2.7069 4.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -3.4610 3.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -2.7643 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -3.7737 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -3.1280 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -2.3898 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.1978 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -3.0416 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -2.6549 0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1318 -2.7764 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -1.9777 -1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -0.5917 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 0.0112 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 0.2451 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.1201 -3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 0.5998 -5.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 2.0734 -5.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 2.5163 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 3.9855 -4.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 4.5474 -3.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 4.8105 -2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 3.8024 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 4.3145 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 3.3089 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 3.4827 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 4.7538 2.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 5.4057 2.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 4.7231 2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 5.8178 2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 5.3885 2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 4.4302 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 5.1390 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 4.4430 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 3.1574 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 2.0030 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 3.2523 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 4.1799 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -3.4578 1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -3.1020 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -3.5996 2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -4.4538 3.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -3.1377 3.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 -1.7360 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -1.2473 2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 -2.1372 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -2.1101 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 -2.9824 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 -2.7971 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -3.6080 -3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 -3.4727 -4.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 -4.3080 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 -4.1896 -6.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -5.0197 -8.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2773 -6.5019 -7.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6358 -4.6159 -8.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0175 4.4009 7.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 3.5208 7.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 2.9565 6.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 5.6015 5.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 5.0684 5.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 4.6245 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 3.6916 3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9157 2.2644 5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1070 3.1980 4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7830 1.0457 3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7446 2.4685 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 2.1272 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 0.8373 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 0.0718 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -0.6430 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 1.5841 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 0.8720 5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.0239 5.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -0.6798 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -1.4627 6.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -2.3006 5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -2.3636 4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -3.5870 5.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -4.1361 3.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 -4.2533 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -2.2018 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -2.0589 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -4.4822 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -4.3803 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -3.9406 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -2.4787 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -1.5548 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.7456 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -3.8636 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 0.0031 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 1.2987 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -1.2158 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -0.2149 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 0.4223 -5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 0.0791 -5.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 2.3481 -6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 2.6338 -4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 2.2979 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 1.9162 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0932 -5.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 4.5794 -4.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 3.8407 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 5.4806 -4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 5.1152 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 5.8004 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7584 2.8933 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 3.6944 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 4.3773 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 5.3121 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 2.2999 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 3.2443 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 3.3573 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 2.5794 2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 5.5391 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 4.7330 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 5.8154 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 6.3787 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 3.9673 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 4.3224 3.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 6.5624 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 6.2884 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 5.0288 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 6.3106 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 4.2697 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 3.4631 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 6.0729 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 5.5700 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 5.1891 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 4.2568 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 2.8503 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 1.7742 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 1.0493 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 2.0907 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 3.4311 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 2.2168 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 4.3204 -3.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 3.7829 -3.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 5.1759 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -3.2001 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -4.5375 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -3.8588 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -3.0780 4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -1.7641 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 -1.0537 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 -0.1886 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -1.2474 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6126 -3.1390 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5618 -1.6686 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 -2.5127 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -1.0754 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7385 -2.5876 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 -4.0414 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 -3.0809 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 -1.7135 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 -3.1478 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7696 -4.6366 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -3.6398 -4.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -2.3893 -4.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 -5.3834 -5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 -4.0403 -5.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -4.4595 -6.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -3.1300 -7.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 -4.9453 -8.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -6.7801 -7.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -7.1264 -8.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 -6.7006 -6.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6333 -3.5894 -8.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9629 -5.3237 -9.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 -4.6890 -7.6520 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 19 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 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 63 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 10 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 19 97 1 1 20 98 1 0 20 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 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 45141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 47148 1 0 48149 1 0 48150 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 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END