HMDB0110068 RDKit 3D TG(19:0/i-14:0/i-24:0) 182181 0 0 0 0 0 0 0 0999 V2000 -6.3781 6.6104 8.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6691 6.5383 7.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2572 5.2004 7.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5529 4.0566 7.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 3.9722 5.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 4.9917 5.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 4.8278 3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 3.5123 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 3.4099 2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 2.1159 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 1.9036 2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 2.9587 2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 3.0412 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 4.2204 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.4785 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 3.6063 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 2.2628 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 1.9415 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 2.0933 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.0594 -1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 3.2040 -2.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 3.1524 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 2.4427 -3.7548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3727 3.2920 -4.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 3.3194 -4.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 3.8974 -5.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 4.4531 -6.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 3.7993 -5.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 4.3092 -6.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 4.2131 -5.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 2.8231 -5.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 2.8331 -4.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 1.4104 -4.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1975 1.4163 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 2.2348 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 1.8772 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 0.6863 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -0.6746 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -1.2242 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -1.2790 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -1.8917 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.0221 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -2.8817 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -3.0382 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -1.7733 2.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -0.9383 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.6417 4.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.7433 5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 0.5149 5.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.3928 4.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 1.1981 -3.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 0.0016 -4.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -0.0885 -4.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -1.1701 -4.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.4303 -4.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -3.4899 -5.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -4.8257 -5.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -5.4550 -4.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -5.7167 -3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -6.6461 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -6.3924 -3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -7.4431 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -7.0897 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 -7.9784 -3.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -7.9826 -2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -9.3954 -4.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 7.4559 8.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 6.7981 9.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 5.6962 8.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3999 7.1313 8.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6239 7.1437 6.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2484 5.2967 7.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6424 4.8628 8.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 3.7974 7.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1488 3.0764 7.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9773 4.0489 5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 2.9099 5.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 6.0006 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 4.9416 5.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 5.6647 3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 4.9368 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 2.7228 3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 3.2913 4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 4.2687 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 3.4659 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 2.1178 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 1.2412 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.9394 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 1.7408 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 2.7386 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 3.9783 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 2.0818 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 3.2744 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 4.2667 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 5.1077 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 5.5158 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 4.7658 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 3.6294 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 4.2240 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 1.4697 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 1.8949 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 2.4505 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.8412 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 2.5711 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 4.1752 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 2.3965 -3.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 2.8762 -5.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 4.3222 -4.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 4.3171 -4.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 2.7198 -5.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 5.3651 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 3.7333 -7.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 4.8458 -4.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 4.6684 -6.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 2.1106 -6.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.4667 -4.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 3.5488 -3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 3.1556 -5.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 0.8274 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 0.9512 -3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 0.4099 -3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.9645 -4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 3.3378 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2880 2.2093 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 1.9022 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4687 2.7638 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 0.8776 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.6934 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -1.3366 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 -0.8949 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -0.6761 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -2.2904 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -0.2751 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -1.8950 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -1.2237 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -2.8592 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -2.4482 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -1.0086 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -2.5062 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -3.8942 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -3.7532 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -3.5399 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -1.1750 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -2.0672 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.5597 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -0.0405 3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.8568 5.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -2.5947 4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -1.3043 6.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 1.1626 5.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 1.1138 6.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 0.2769 6.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.4937 4.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -1.2481 4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.0607 5.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -0.9318 -5.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.3784 -3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -2.7300 -4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -2.2027 -5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -3.1243 -5.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -3.5371 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -5.4621 -5.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -4.6026 -6.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -4.9347 -4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -6.4686 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -4.7393 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -6.0655 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -7.7376 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -6.7075 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -6.6603 -4.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -5.3836 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -8.4243 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -7.3654 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -7.1325 -5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -6.0696 -3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -7.5960 -4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -8.3002 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -6.9601 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -8.6814 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -9.3936 -5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -9.9541 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -9.9054 -3.6511 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 2 0 19 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 2 0 26 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 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 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 23 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 6 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 50155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END