HMDB0064645 RDKit 3D TG(21:0/14:0/14:0) 158157 0 0 0 0 0 0 0 0999 V2000 2.2918 0.0666 8.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 1.4414 8.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 2.4512 8.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 2.2885 7.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 1.0819 7.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 1.2017 7.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 1.3293 8.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 1.4570 8.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 2.6383 7.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 2.9772 6.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 1.9404 5.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 2.5034 4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 1.7402 2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 0.3310 2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -0.0711 2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 0.5647 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -0.0274 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.3817 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -2.5590 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -3.7866 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -3.6579 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -3.6037 -0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -3.5791 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -3.4513 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -3.2460 -3.4808 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8972 -1.9898 -3.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -0.8778 -3.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 0.4331 -2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.7457 -2.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 1.5036 -2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.3617 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.3967 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 3.8159 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 4.7256 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 4.5790 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 5.5732 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 5.4167 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 6.3377 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 6.0828 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 4.6911 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 4.4123 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 3.0050 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -3.0666 -4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 -3.7682 -5.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 -4.6897 -5.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -3.4126 -7.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -4.1177 -8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -5.5816 -8.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -6.1689 -8.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -6.0896 -7.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.7251 -6.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -6.6008 -5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -5.1802 -4.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -5.0902 -3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -3.6376 -3.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.2746 -2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 -3.6230 -2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -5.0830 -2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.0652 7.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.5858 9.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.4128 8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 1.3865 10.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 1.7124 9.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.5946 7.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 3.4522 8.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 2.3787 9.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 3.1847 7.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.1295 7.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.9388 6.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 2.0272 6.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 0.2734 6.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.4577 9.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 2.2149 9.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 1.4350 9.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 0.4984 8.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 3.5355 8.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 2.6539 8.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 3.8803 6.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 3.4693 6.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 1.9388 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 0.9347 5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 2.7921 4.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 3.5159 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 2.2621 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 1.7629 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -0.0430 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -0.3292 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -1.1638 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 0.2536 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.6262 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.6407 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 0.1027 3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 0.6582 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -1.3868 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -1.5922 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -2.7891 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.6547 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -4.7108 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.8344 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -2.7205 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -4.4540 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -4.0782 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -1.8986 -3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -2.2092 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 1.4452 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 2.4931 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 0.3394 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.5449 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 2.2477 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 2.2805 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 4.0514 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.0839 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 4.5620 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 5.8007 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 4.7514 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 3.5536 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 5.3946 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 6.5777 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 5.6944 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 4.3576 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 6.2922 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 7.3786 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 6.7691 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 6.2989 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 3.8972 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 4.6585 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 4.5689 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8389 5.1084 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1012 2.9119 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 2.2446 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 2.7990 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.3067 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -3.3625 -6.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -3.9219 -8.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -3.6423 -9.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -5.8175 -9.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -6.1409 -7.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -7.2574 -8.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -5.6985 -9.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -6.7333 -7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -5.1070 -7.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -6.3063 -5.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -7.8255 -6.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -7.0246 -5.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -7.1780 -4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -4.7015 -4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -4.5584 -5.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -5.6087 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -5.6409 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -3.2170 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -3.0518 -4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -2.1480 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -3.6804 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -3.0348 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 -3.2642 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -5.3596 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 -5.7327 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -5.3300 -1.8210 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 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 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 26 27 1 0 27 28 1 0 28 29 2 0 28 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 39 40 1 0 40 41 1 0 41 42 1 0 25 43 1 0 43 44 1 0 44 45 2 0 44 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 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 24100 1 0 24101 1 0 25102 1 6 26103 1 0 26104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END