HMDB0114820 RDKit 3D PA(15:0/20:3(5Z,8Z,11Z)) 116115 0 0 0 0 0 0 0 0999 V2000 -15.5508 -0.3838 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6973 -0.3819 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5378 0.5877 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7895 0.0508 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5824 0.9576 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9355 0.3233 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7690 0.9937 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 1.1841 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6952 1.9810 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3912 1.5849 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8279 0.2672 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 0.4830 -2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.0401 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -0.7511 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 -2.0566 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -2.3883 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.5194 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -2.1730 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -1.2204 2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -0.7211 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.2298 3.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.1256 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -0.4403 1.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6390 0.0540 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 0.8318 0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 2.0254 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 2.3880 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 2.9547 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 2.4610 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 1.2621 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 0.6204 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 1.3378 1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 2.6014 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 2.9102 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0769 2.3919 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3388 1.0556 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 -0.0290 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9047 -1.3651 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2307 -1.6073 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7679 -0.8789 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1635 -1.5333 -2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.5325 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -2.5890 1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -3.7916 1.4717 P 0 0 0 0 0 5 0 0 0 0 0 0 4.4302 -4.0032 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -5.2409 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 -3.3266 2.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2009 -1.2236 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4330 0.5308 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6389 -0.5098 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2697 -1.3997 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2791 -0.0668 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0314 1.5693 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9052 0.6498 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4221 -0.0069 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4285 -0.9712 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0072 0.9934 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9614 1.9839 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6332 -0.7173 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7172 0.2404 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1553 2.0036 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5421 0.4641 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7625 1.6509 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1021 0.1679 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1235 3.0109 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5711 2.2821 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4660 -0.1129 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 -0.5203 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 1.0773 -3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 0.2984 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 -0.0992 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -0.9151 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 -2.7472 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -3.3700 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.4481 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1551 -0.4945 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -2.5760 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -3.0669 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.3127 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -1.7507 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.3447 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -0.8024 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 0.6860 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 3.2755 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 3.9166 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 2.1406 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 3.2660 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 1.4777 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 0.5059 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 0.1809 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 -0.3333 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0580 0.5886 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 1.5856 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 3.4350 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 2.8511 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0110 2.7600 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 4.0808 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 3.1209 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0413 2.7560 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 0.8070 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 1.0250 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9525 0.2787 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -0.2432 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7813 -2.0835 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 -1.7236 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2439 -2.7188 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0392 -1.6021 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2305 -0.9683 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0951 0.1722 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7243 -0.8468 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5985 -1.7212 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9733 -2.5207 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -1.0903 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -1.8816 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -5.1165 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 -2.7346 2.6715 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 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 25 26 1 0 26 27 2 0 26 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 23 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 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 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 23 81 1 1 24 82 1 0 24 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 46115 1 0 47116 1 0 M END