HMDB0056037 RDKit 3D DG(18:0/0:0/20:0) 126125 0 0 0 0 0 0 0 0999 V2000 -16.5053 -2.5687 -2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8059 -1.2218 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3189 -1.3615 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9611 -2.1263 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4815 -1.4797 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9818 -0.0937 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4992 0.0288 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9808 -0.7756 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4777 -0.6424 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6906 -1.1085 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2198 -0.9796 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8327 0.4447 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1916 1.2959 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8535 2.7236 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 3.2019 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 3.0015 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 1.7051 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 0.9130 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 1.6411 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.9461 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 1.4539 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 2.8577 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 3.2618 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 4.3307 -0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7353 4.8037 -1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 3.7750 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 2.7909 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.0852 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 2.3721 2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 1.0744 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 1.1755 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.2158 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 0.4770 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -0.4501 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 -1.8700 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 -2.8411 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9913 -2.8491 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -1.7424 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 -2.0705 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2909 -1.0473 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7924 -0.7554 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4088 -1.8322 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5286 -2.6407 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8917 -2.2542 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3137 -1.3647 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8408 0.0388 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5572 -2.3271 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5541 -3.0800 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0409 -3.1409 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2359 -0.6889 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9584 -0.6475 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9019 -0.3395 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8452 -1.8298 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4517 -3.1323 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8700 -2.3459 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5864 -1.4355 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2760 -2.1568 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2907 0.5451 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4847 0.2800 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0130 -0.3502 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2610 1.0935 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1633 -1.8588 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4524 -0.4900 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1993 -1.2373 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2711 0.4464 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9740 -0.5922 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8835 -2.2066 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9014 -1.5884 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -1.3837 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.5031 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3882 0.8721 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8939 0.8792 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3434 1.2727 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4821 3.2431 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 3.2143 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 2.8889 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 4.3387 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 3.4638 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 3.7415 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 1.9089 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 0.9907 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 0.0473 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 0.4030 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 0.9385 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 2.5517 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 3.6722 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 2.3844 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 5.1826 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 4.0573 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 4.5397 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 3.1786 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 0.0798 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.1379 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 2.1814 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 0.9033 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 0.4049 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.7983 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 0.3830 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 1.5050 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -0.1356 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6907 -0.1780 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -2.1628 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -2.0663 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -3.8794 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -2.8896 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5334 -3.8483 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 -2.9127 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 -0.7804 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2217 -1.8384 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9844 -2.2005 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5749 -3.0678 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8776 -0.0678 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1674 -1.2499 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8276 -0.4751 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3012 0.1959 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7255 -1.3669 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5517 -2.5023 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6320 -3.4573 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2314 -3.3744 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4559 -1.9289 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4631 -3.2531 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4571 -1.2986 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1032 -1.7845 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6120 0.3249 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9868 0.2752 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6599 0.7808 0.3232 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 0 23 87 1 0 24 88 1 1 25 89 1 0 26 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 M END