HMDB0115682 RDKit 3D PA(8:0/a-17:0) 92 91 0 0 0 0 0 0 0 0999 V2000 10.3744 -2.5293 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 -3.2348 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8979 -2.6943 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 -1.2526 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -0.9718 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 -1.7269 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -1.3974 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 0.0350 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.8415 -0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 0.5221 1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 1.8568 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 2.4037 0.2112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3348 3.8956 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 4.5339 0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 6.2083 0.7255 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7825 6.6620 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 6.9489 0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 6.6142 1.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.6917 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.9835 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.9977 -2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.2243 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -1.2162 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.4191 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -0.9394 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.4590 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -1.2377 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -1.8477 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -1.1935 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 0.2452 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0607 0.8333 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 0.5755 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2128 -0.6450 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5781 -0.7737 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0967 -2.1437 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6027 0.2015 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3450 1.6449 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0852 -2.7501 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 -1.4150 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 -2.8434 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2199 -4.2954 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8780 -3.2941 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 -2.7873 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 -3.3060 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -0.9463 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -0.6652 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 0.1225 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2121 -1.2848 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -1.5364 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -2.8215 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -1.6069 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 -2.0452 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 1.8788 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 2.5014 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 2.2795 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 4.1694 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 4.2333 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 6.3304 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 7.5400 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 0.2349 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 0.6799 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -1.9165 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -1.5352 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.5241 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -0.9445 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1954 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.1980 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -1.1353 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -2.5855 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 -0.1947 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -1.8462 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 -1.8409 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -2.9614 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -1.4396 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 -1.7502 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 0.6801 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.7628 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 0.7854 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 1.9917 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8550 1.5020 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 0.4540 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -0.5734 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6904 -1.5608 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5449 -0.8445 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3756 -1.9502 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2876 -2.8819 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0078 -2.4399 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5412 -0.0409 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9325 -0.0318 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7022 1.9088 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3294 2.1831 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0704 2.1219 -1.6381 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 2 0 8 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 2 0 15 17 1 0 15 18 1 0 12 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 34 36 1 0 36 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 11 53 1 0 11 54 1 0 12 55 1 6 13 56 1 0 13 57 1 0 17 58 1 0 18 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 30 76 1 0 30 77 1 0 31 78 1 0 31 79 1 0 32 80 1 0 32 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 35 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 37 92 1 0 M END