HMDB0072205 RDKit 3D TG(8:0/16:0/i-14:0) 125124 0 0 0 0 0 0 0 0999 V2000 9.6600 -6.4277 -4.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9306 -5.6454 -3.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9927 -6.0976 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2828 -5.3343 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 -3.8690 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3785 -3.1233 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -3.5850 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 -3.3874 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -1.9499 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -1.7762 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -2.2271 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -1.6199 2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -0.1865 2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 0.5245 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 0.6327 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 1.3781 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 1.6494 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 1.7648 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 2.4543 -0.9060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2923 3.8886 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 4.7169 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 5.0514 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 4.6137 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 5.9267 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 7.3496 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 8.3446 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 9.7333 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 9.8407 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 11.2784 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 12.1941 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 1.9693 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 0.6635 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.4619 -2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.3485 -2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -1.8088 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -2.2131 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.2494 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -1.2027 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 -0.2790 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 -0.6269 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2822 -2.0199 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 -2.2831 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5004 -3.6526 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 -3.7852 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2917 -5.1351 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9061 -5.3393 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4054 -5.0777 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1051 -7.4358 -4.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0663 -5.8469 -5.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 -6.5205 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -4.5792 -3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9729 -5.8293 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 -5.8228 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 -7.1944 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -5.7210 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3427 -5.5200 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 -3.5906 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 -3.4696 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4670 -3.3203 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -2.0518 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6041 -4.6262 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -2.9623 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -3.7837 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -4.0622 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8941 -1.3387 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 -1.5498 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -2.4508 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -0.7638 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -3.3438 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -2.3689 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -2.0415 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 -2.1155 3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.0158 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 0.4149 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -0.0648 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.5364 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 1.2855 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -0.2827 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 2.6064 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 4.3279 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 3.7981 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 5.7628 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 5.6930 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 7.3208 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 7.5168 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 8.2782 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 8.1167 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 9.8894 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 10.5066 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 9.5916 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 9.1729 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 11.4256 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 11.4228 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 13.0865 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 11.7125 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 12.4311 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 2.6164 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 2.2322 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -1.8637 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -2.5355 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -3.2141 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -2.1447 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -1.6040 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -0.2425 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -0.8432 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.2356 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 0.7318 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 -0.1827 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 0.0834 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -0.5353 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 -2.0574 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -2.8018 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6398 -1.4946 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0942 -2.2358 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -3.8276 3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -4.4362 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3618 -2.9910 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1498 -3.7303 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5891 -5.9416 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3788 -6.1060 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8861 -4.3679 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9809 -5.6372 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2379 -4.4834 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7334 -6.0942 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0108 -4.5430 -0.7981 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 19 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 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 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 19 79 1 1 20 80 1 0 20 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END