HMDB0042084 RDKit 3D TG(14:0/14:0/18:3(9Z,12Z,15Z)) 143142 0 0 0 0 0 0 0 0999 V2000 -1.0005 2.5578 9.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 3.3304 8.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 3.5446 7.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 3.1856 6.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 2.4712 6.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 1.1595 6.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 0.3675 5.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 0.5891 5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -0.4484 5.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -1.2753 4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -1.2338 3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.5227 2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -3.7323 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -4.9296 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -6.1971 2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -7.4603 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -7.6834 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -6.8896 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -6.9105 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -6.1213 1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -5.3069 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -4.1118 -0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3697 -3.1378 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.9007 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -1.5543 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 -2.4214 -2.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -0.1655 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 0.6530 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.0067 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 0.6901 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 2.0668 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 2.0724 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 1.2300 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.5094 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 2.8785 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.3096 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 2.6504 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 1.2288 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 0.9233 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -4.3969 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -3.9916 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -3.2860 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 -4.4098 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -3.6297 -4.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -2.1860 -4.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.3886 -5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 0.0172 -5.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 0.9404 -5.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 2.2632 -6.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 3.3322 -6.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 4.5551 -6.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 5.7225 -7.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 6.1830 -6.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 6.6140 -5.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 7.0723 -4.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 2.2192 10.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 3.1084 9.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.5566 9.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 4.3490 9.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 2.9218 8.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 4.1157 6.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 3.5250 5.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 2.6464 7.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 3.1418 6.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 0.7206 6.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -0.6447 5.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 0.5959 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 1.5376 5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -0.5128 6.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -2.0167 5.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -1.2484 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -0.3849 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -2.3949 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -2.7251 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -3.7168 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -3.8759 4.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -4.7366 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -4.9490 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -6.2901 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -6.1003 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -8.3402 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -7.6093 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -7.6118 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 -8.7790 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -5.8546 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -4.8879 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -3.5555 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -3.1151 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -3.6155 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 0.3031 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.2410 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 0.7843 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 1.6462 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.1375 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -1.0471 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.6998 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.0906 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 2.5135 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 2.6815 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 1.7147 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 3.1235 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.1301 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 1.3697 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 1.2010 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 0.8042 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 3.5930 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 3.0721 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 3.3872 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 4.4061 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 2.8651 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 3.2274 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 1.0660 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 0.4579 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 1.6111 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 0.9527 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.1033 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -4.4970 -3.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -5.4735 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -4.1201 -5.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -3.6976 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -1.7325 -3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.1821 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -1.8620 -6.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -1.4089 -4.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.0607 -5.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 0.4469 -4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 1.0643 -5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 0.5973 -6.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 2.5901 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 2.0460 -6.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 3.6501 -6.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 3.0878 -7.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.8247 -5.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 4.2479 -7.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 5.4137 -8.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 6.5932 -7.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 5.4015 -6.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 7.0614 -7.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 5.7812 -4.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 7.4346 -5.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 8.1960 -4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 6.6630 -3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 6.7845 -5.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 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 27 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 22 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 21 85 1 0 21 86 1 0 22 87 1 1 23 88 1 0 23 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 39116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 52136 1 0 53137 1 0 53138 1 0 54139 1 0 54140 1 0 55141 1 0 55142 1 0 55143 1 0 M END