HMDB0299648 RDKit 3D DG(i-18:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 -14.2093 -4.4806 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8185 -4.1414 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8362 -3.9403 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1256 -2.8876 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1828 -1.4867 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1474 -1.1036 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8968 -0.5584 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5250 -0.2412 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4311 1.2180 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6084 2.0426 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6644 1.5330 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8720 2.1710 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9177 2.7929 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5854 2.9263 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6254 3.5520 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 3.6295 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 4.2313 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 3.0474 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 2.8921 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 1.9362 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 1.7285 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 2.2375 -1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 0.9633 0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.7307 0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6421 1.4549 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 2.8342 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.7103 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.8866 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.5424 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -0.0501 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -0.7012 -1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.3250 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -0.5337 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 0.3103 -2.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 0.1840 -3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2258 0.6032 -2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0743 2.0579 -2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2000 2.5112 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 1.7124 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1712 1.7930 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 1.0469 2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2696 -0.4185 2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2891 -1.1872 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 -2.6792 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 -3.1610 3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7977 -2.7045 3.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3227 -3.1059 4.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0259 -5.2898 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8597 -4.9221 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6429 -3.6334 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4567 -5.0755 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8911 -3.3140 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5616 -4.9314 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8472 -3.6972 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9753 -3.1373 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2373 -2.9229 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1219 -1.2065 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3684 -0.8039 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2114 -1.2836 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7489 -0.3237 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4616 -0.7375 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7901 -0.7454 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1096 1.6601 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6328 3.0901 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 1.7183 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7164 0.4423 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8634 2.1326 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1212 3.2532 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 2.5315 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8498 3.9812 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 1.9996 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 3.5521 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 2.4453 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 3.8544 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 0.9735 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 2.3802 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.2007 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 1.2109 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 1.1447 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 3.0441 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.3235 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -1.0845 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.0573 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -1.7125 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.9251 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 0.7310 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 -1.6108 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -0.3771 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0185 -0.0002 -3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 1.3700 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 0.7786 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 -0.9035 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1663 0.4936 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2637 -0.0722 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1156 2.1872 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 2.6438 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0462 3.5758 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1499 2.3970 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7367 0.7477 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 2.2564 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9955 2.8777 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 1.4541 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 1.3562 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1239 1.4560 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2432 -0.8162 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 -0.7684 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2722 -0.7351 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0285 -1.1358 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9818 -3.1930 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2519 -3.0293 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6699 -4.2992 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0683 -3.4139 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7516 -1.6522 4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5754 -2.7714 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 -2.4469 4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -4.1351 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -2.8616 3.6417 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 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 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 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 18 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 24 77 1 6 25 78 1 0 25 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 47117 1 0 M END