HMDB0072835 RDKit 3D TG(8:0/i-12:0/i-16:0) 119118 0 0 0 0 0 0 0 0999 V2000 -3.2534 10.4175 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 10.5702 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 9.3797 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 8.7880 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 8.0945 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 6.7928 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 6.6273 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 5.1249 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 4.7269 2.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 4.2637 0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 2.9062 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 1.9946 0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7785 2.1495 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 1.1334 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 0.9974 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.7919 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.1201 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 0.4108 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.5823 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 2.2295 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 1.2825 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 0.7392 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -0.1445 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -1.4506 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -1.5417 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8322 -0.7022 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1696 -1.0849 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 -2.4959 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9726 -2.7915 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8281 -2.5954 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 -1.7571 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 0.6467 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -0.2649 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 0.0684 -1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -1.6566 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -1.8762 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.2749 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -3.4904 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 -4.8873 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -5.9174 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 -7.3303 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -7.6065 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7241 -9.0478 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5569 -9.9214 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9790 -9.2552 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 9.4040 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 10.7605 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 11.0850 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 11.4350 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 10.8356 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 9.7142 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 8.6704 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 8.1106 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 9.6351 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 8.7673 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 7.9118 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 6.3388 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 6.0159 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 7.1714 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 6.8009 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 2.6073 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 2.6193 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.0449 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 3.1203 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 2.0903 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -0.9827 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -0.4578 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.7184 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -0.3852 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 2.3598 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.3609 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.6724 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 3.0730 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 0.6023 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 1.9136 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 1.6477 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 0.2600 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 0.4365 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -0.2585 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 -1.8578 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -2.2385 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 -2.6416 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -1.3017 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 -0.7853 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.3633 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -0.9355 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9488 -0.4199 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7524 -2.5349 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -3.2653 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2444 -3.8057 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9636 -1.5399 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8122 -2.9096 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5714 -3.2756 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8413 -0.7947 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6341 -1.5881 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9411 -2.1632 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -1.7115 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -2.4021 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -1.6568 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -1.1598 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -3.9560 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -3.4838 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -2.7235 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 -3.4438 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 -4.9430 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5395 -5.0208 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -5.8348 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -5.8198 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -8.0111 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -7.5943 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0963 -7.5414 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1451 -6.9284 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6010 -9.3249 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 -10.9306 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -9.9850 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -9.4356 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9889 -8.3158 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2060 -9.9404 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9763 -9.7469 1.6699 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 17 18 1 0 18 19 1 0 19 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 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 12 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 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 11 61 1 0 11 62 1 0 12 63 1 6 13 64 1 0 13 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 31 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END