HMDB0297371 RDKit 3D DG(a-13:0/18:2(10E,12Z)+=O(9)/0:0) 100 99 0 0 0 0 0 0 0 0999 V2000 13.7110 -4.3026 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9886 -3.2820 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9759 -1.9008 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6562 -1.5346 1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5314 -1.5874 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 -0.6533 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9365 0.3161 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 0.5804 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 1.6111 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 1.9287 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 1.2094 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 3.0525 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 3.2168 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 2.0778 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.7590 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 2.9392 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 2.6329 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.5102 -2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 1.8302 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 2.9306 -1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.8731 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 1.1626 -1.2944 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4591 1.1703 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -0.0535 -2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 0.1479 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 0.5397 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -0.0599 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -1.0872 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 0.4306 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 -0.4738 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -0.0577 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 -0.9306 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3899 -0.8937 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3724 -1.6824 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8213 -1.4861 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5091 -1.6742 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0340 -1.5003 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6107 -2.4872 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4006 -0.1168 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9723 0.9621 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8899 -3.8317 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3676 -5.2013 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -4.6693 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3035 -3.3716 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0099 -3.4592 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3273 -1.1284 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7271 -1.8994 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4233 -2.2513 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7279 -0.5134 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -1.3993 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -2.6437 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6952 -0.7823 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 0.9756 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3746 0.0070 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2722 2.1913 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 3.0322 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 3.9976 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 4.2079 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 3.2885 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 2.3163 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.1724 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.9137 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 1.4478 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 3.7722 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 3.3813 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.5010 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 3.5778 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 0.5711 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 1.2419 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 2.1861 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 1.9733 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 1.4387 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -0.2142 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 0.1201 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -0.8394 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 1.4750 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 0.3305 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -0.3377 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 -1.5002 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4253 0.9745 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -0.0159 2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2455 -0.5022 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2586 -1.9631 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 -1.1020 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5154 0.1922 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0165 -1.6405 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1871 -2.8179 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2784 -2.2764 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1613 -0.5379 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3703 -2.6598 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2300 -0.9029 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4539 -1.6933 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2491 -3.5308 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4393 -2.1354 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7229 -2.4891 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5252 -0.0934 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0748 0.1379 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7452 1.7703 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7972 0.6152 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0541 1.4764 0.3432 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 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 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 37 39 1 0 39 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 22 70 1 1 23 71 1 0 23 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 M END