HMDB0116060 RDKit 3D CDP-DG(18:2(9Z,11Z)/i-20:0) 159160 0 0 0 0 0 0 0 0999 V2000 -3.2361 2.1771 -3.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 2.4332 -2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 3.3682 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 4.7453 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 5.0407 -4.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 4.6452 -5.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 5.3261 -4.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 4.6874 -4.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 3.2410 -4.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 2.5935 -4.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 3.2419 -3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 3.0851 -2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 1.7677 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 0.6666 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 1.0006 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -0.2144 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 0.0820 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -1.0575 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.8981 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -2.3158 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -3.4036 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -4.7021 -0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1990 -5.7475 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -5.3749 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -6.5206 -0.0268 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.1077 -7.3474 -1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -7.6539 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -5.9163 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 -4.3037 0.5625 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.2456 -3.8038 1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -3.4060 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 -4.0563 -0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -2.9914 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 -2.9340 -2.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6772 -1.9525 -3.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 -2.4801 -5.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0198 -1.6744 -6.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -0.3173 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 0.4692 -6.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -0.1276 -7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.6510 -8.7873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -1.4682 -7.9342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -2.2276 -7.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -3.4842 -7.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -3.9086 -5.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2137 -4.6470 -5.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 -4.2580 -3.6695 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2650 -5.1081 -2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -5.1576 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -5.4509 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -5.2943 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -5.9255 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -4.8070 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.7211 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -4.2313 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 -3.1284 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.9905 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -0.9468 3.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -0.4423 3.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 0.6534 4.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 1.1030 4.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -0.0050 4.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -0.6347 6.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 0.1306 7.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 1.3726 7.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 1.9539 8.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 3.2204 9.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 4.2640 8.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 4.5649 8.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 5.5623 8.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.3409 -4.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 1.1115 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 2.7643 -3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.4194 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 2.7970 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 3.4287 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 2.8341 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.4153 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 5.1871 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 6.1712 -4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 4.6702 -4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 5.0842 -6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 3.5906 -5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 6.4087 -4.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 5.2676 -4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 2.5960 -4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 1.5199 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 4.3315 -4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 2.7684 -4.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 3.6406 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 3.7346 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 1.8863 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 1.3702 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.1459 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 0.1247 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 1.2216 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 1.8954 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -1.0352 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -0.5268 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 0.8479 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.5556 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -3.4939 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -3.1074 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -4.6400 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -6.7305 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -5.9028 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -8.2239 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -2.5706 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -2.0558 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -3.1583 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1946 -2.7086 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 -2.3600 -5.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5072 0.1135 -5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 1.5609 -6.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 1.6169 -8.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 0.2921 -9.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -4.2537 -5.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -4.8749 -5.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -4.6914 -3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -4.8282 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -6.3823 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -6.7326 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 -4.3334 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -5.1679 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -2.8865 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -3.3243 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -4.9999 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -4.7584 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -3.5611 3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -2.7343 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -2.2940 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -1.4773 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -0.0797 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -1.4281 4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.2565 3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -0.0390 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 0.3120 5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 1.5554 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 2.0599 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 1.2261 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -0.7627 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 0.4529 4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -1.5318 6.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -1.1781 6.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.3655 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.5186 8.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 2.1557 6.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 1.3257 7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 1.1732 9.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 2.1792 8.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 3.5962 10.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 3.0482 9.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 3.9459 7.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 4.5863 9.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 3.8085 7.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 5.5741 7.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 6.2177 9.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 6.1182 7.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 5.3858 8.8409 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 2 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 2 0 29 31 1 0 29 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 2 0 39 40 1 0 40 41 1 0 40 42 2 0 42 43 1 0 43 44 2 0 36 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 22 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 47 34 1 0 43 37 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 27107 1 0 31108 1 0 33109 1 0 33110 1 0 34111 1 1 36112 1 6 38113 1 0 39114 1 0 41115 1 0 41116 1 0 45117 1 0 46118 1 0 47119 1 6 48120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 62141 1 0 62142 1 0 63143 1 0 63144 1 0 64145 1 0 64146 1 0 65147 1 0 65148 1 0 66149 1 0 66150 1 0 67151 1 0 67152 1 0 68153 1 0 69154 1 0 69155 1 0 69156 1 0 70157 1 0 70158 1 0 70159 1 0 M END