HMDB0009054 RDKit 3D PE(18:1(9Z)/15:0) 122121 0 0 0 0 0 0 0 0999 V2000 0.7186 -2.7929 7.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -2.8005 6.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -2.0476 5.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -2.4501 5.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -2.4262 6.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -2.8210 6.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -2.2523 5.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -2.3460 3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.8609 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 -2.5793 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -3.9786 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -4.8923 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -4.4386 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -5.3303 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -4.8207 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -4.7117 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -4.1768 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -3.9867 -3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -4.9751 -4.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -2.7286 -3.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -2.4075 -5.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -0.8917 -5.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9302 -0.5086 -6.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -0.8354 -7.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -0.4172 -9.0275 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9725 -0.9625 -9.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 1.2709 -9.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.0847 -9.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -1.0879 -8.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -1.6824 -9.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -3.0682 -10.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.2468 -4.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.6150 -3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 0.7973 -3.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 1.3258 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 2.8241 -2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 3.4468 -2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 3.1986 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 3.7000 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 3.4493 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 3.9269 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 3.4362 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 4.0277 2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 5.5259 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 6.1254 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 7.6196 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 8.0673 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 9.6046 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -3.7449 8.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -2.6637 8.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.9491 8.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -2.4075 6.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -3.8868 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -0.9261 5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -2.1116 4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -1.6559 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -3.3857 4.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -3.1759 6.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -1.4301 6.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -2.7745 7.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -3.9646 5.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7862 -1.0917 5.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 -2.4379 5.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2521 -3.3770 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 -1.6656 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -0.7801 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -2.0572 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -4.4684 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -4.1125 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -4.9675 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -5.9204 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -4.5470 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -3.3872 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -5.3240 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -6.3823 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -5.5508 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 -3.9038 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -4.1363 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -5.7486 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -3.2379 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -4.8896 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -2.8138 -5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -2.9004 -5.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -0.5894 -4.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -0.9746 -7.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.5851 -6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 1.6939 -8.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -0.0260 -8.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -1.6439 -8.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.1264 -10.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -1.6767 -8.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -3.6381 -9.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -3.4566 -10.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 1.0362 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9744 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 3.0849 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 3.2161 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 3.1186 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 4.5421 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 3.9081 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 2.2090 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 3.2809 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 4.8148 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 2.3472 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 3.9101 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 3.6774 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 5.0539 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 3.6039 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 2.3048 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 3.6794 3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 3.6130 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 5.9725 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 5.7784 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 5.8045 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4536 5.7601 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 8.1314 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 7.9608 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 7.7681 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 7.7536 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 10.0234 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 9.8576 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 9.9925 2.1669 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 22 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 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 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 21 82 1 0 21 83 1 0 22 84 1 1 23 85 1 0 23 86 1 0 27 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 48122 1 0 M END