HMDB0071179 RDKit 3D TG(10:0/i-15:0/i-19:0) 143142 0 0 0 0 0 0 0 0999 V2000 0.6362 -6.4685 3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -5.8773 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -7.0065 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -6.5763 2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -5.6856 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -5.2090 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 -4.4718 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -3.1810 2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -3.1297 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -1.7378 3.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -0.8423 3.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -1.4916 4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -0.2931 5.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 0.8224 4.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5769 2.0552 5.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 3.1981 4.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 3.8776 3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 3.3752 2.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 5.1204 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 5.0939 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 4.4707 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 5.0967 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 4.6129 3.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 4.9786 2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 4.4028 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 2.8809 3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 2.4782 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 0.9896 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 0.5504 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -0.9413 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -1.4831 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -1.0493 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -1.3428 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.7589 -3.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -0.9804 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -1.2307 -4.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 0.4246 3.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 0.1979 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 0.3745 1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.2296 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -0.6437 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.8020 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 -2.3032 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -1.4748 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -0.1034 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 0.4437 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.8450 -3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 2.0382 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 1.2762 -5.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 1.5751 -6.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 0.8583 -7.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 1.2277 -8.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -0.6327 -7.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 -6.5713 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -5.8306 4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -7.4364 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -5.2013 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -5.2963 3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -7.5038 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -7.7643 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -6.0755 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -7.5011 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -4.9121 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -6.3350 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -4.5383 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -6.0849 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -4.2329 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 -5.1870 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 -2.4967 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 -2.6516 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 -3.7776 4.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -3.4844 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -0.4579 6.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 0.0952 5.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 0.9327 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 1.8349 5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 2.3380 5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 5.6656 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 5.8265 3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 4.5939 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 6.1240 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 4.7191 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 3.3793 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 5.0627 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 6.2161 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 5.0699 4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 3.5121 4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 4.7182 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 6.0978 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 4.8505 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 4.7006 4.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 2.3971 3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 2.5445 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 2.9392 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 2.9336 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 0.6002 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 0.6117 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 1.0421 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 0.9088 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4523 -1.3237 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.3498 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.5989 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 -1.2340 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 0.0359 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -1.5489 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -2.4158 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 -0.8355 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.3437 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -1.7288 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -0.0247 -3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.4504 -4.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -1.0823 -5.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.2649 -4.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -0.5853 -4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 0.5852 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -1.0519 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 -1.0200 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 0.2067 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.6554 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -1.5964 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -2.6226 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -3.2923 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -2.0356 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.3720 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 0.0412 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 0.6067 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 0.3508 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.2031 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 2.5566 -2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 2.1862 -4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.8215 -3.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.1358 -4.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 0.1996 -5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.6468 -6.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 1.3610 -5.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 2.6836 -6.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 1.1331 -8.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 2.3262 -8.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 0.8047 -9.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 0.7783 -8.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -1.0898 -8.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -0.9998 -7.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9543 -7.1769 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 1 0 10 11 2 0 10 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 2 0 17 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 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 14 37 1 0 37 38 1 0 38 39 2 0 38 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 15 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END