HMDB0109456 RDKit 3D TG(18:0/i-24:0/i-19:0) 194193 0 0 0 0 0 0 0 0999 V2000 -3.3671 -6.0233 3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 -6.1631 4.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 -5.5344 3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1868 -5.7274 4.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2620 -5.1463 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1539 -3.6754 2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2700 -2.9259 4.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1925 -1.4359 4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 -0.9718 3.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9955 0.5254 3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 1.0497 2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 0.3708 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 0.9023 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 2.3055 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 2.8740 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 2.7884 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 3.4795 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 2.8268 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 3.5079 -4.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 1.5015 -3.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 1.0650 -4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -0.3735 -4.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3962 -0.7026 -5.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.1150 -6.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -0.2293 -7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -1.2454 -7.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 0.5104 -8.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -0.3434 -9.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -1.3893 -8.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 -2.3984 -7.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -3.3539 -7.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -4.2846 -6.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -3.4774 -4.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -2.5766 -4.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -1.7385 -3.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.8492 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.0302 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 0.9149 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.9179 -3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 2.9536 -3.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 3.7509 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.8159 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 4.3640 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 5.9185 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -0.6677 -3.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 -1.6071 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -2.1700 -2.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -2.0853 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -3.3167 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -4.0750 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -3.6095 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -2.6176 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -2.2799 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -1.7183 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -0.4158 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 0.7542 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.9887 3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 2.1564 4.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 3.4409 3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 3.8613 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 4.0610 3.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 4.4876 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2757 4.7144 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 3.4742 4.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 3.6501 5.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 2.3298 5.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6351 2.4449 6.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7911 2.8147 5.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0482 2.8963 6.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9937 1.6830 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -7.0113 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -5.3138 4.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -5.6322 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 -7.2335 4.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 -5.6225 5.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -6.0131 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 -4.4649 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3345 -6.8189 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -5.2710 5.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3409 -5.6845 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2452 -5.3288 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0473 -3.3648 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2458 -3.3982 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2670 -3.1439 4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5139 -3.2660 4.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2373 -0.9899 5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0419 -1.1004 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -1.1929 4.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 -1.4194 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 0.7273 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 1.0092 4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 0.8775 3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 2.1444 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 0.3258 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -0.7371 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 0.2662 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 0.6978 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 2.9040 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 2.6043 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 3.9796 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 2.4925 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 3.1871 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 1.7320 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 3.4522 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 4.5347 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 1.7258 -4.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 1.1718 -5.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -0.9814 -4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -1.7556 -5.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -0.7150 -6.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.3870 -8.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.9530 -7.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 0.3681 -9.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.6996 -9.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8664 -8.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -1.9398 -9.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.0412 -8.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.9353 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -3.9773 -8.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -2.8353 -7.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -4.7990 -6.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -5.0430 -5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -4.2187 -4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -2.9099 -4.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -3.2000 -4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -1.8905 -5.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -2.3143 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.1382 -3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -1.5247 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -0.2818 -4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -0.6248 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.6926 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 0.3298 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.4184 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 1.3966 -4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 2.4354 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 3.6397 -3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 2.4508 -3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 4.2727 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 3.0344 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 5.2612 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 5.2152 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 4.1170 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 3.5379 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 5.6615 -3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 6.0190 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 6.8537 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -1.2460 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -2.2657 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -3.9387 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -3.0878 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -5.0817 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 -4.5638 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -4.5573 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -3.3159 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -1.6856 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -3.0481 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -3.1578 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -1.5149 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -2.4161 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -1.5903 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -0.1330 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.4021 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 1.6549 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 0.6898 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.1162 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 0.1059 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 2.3134 5.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 1.9813 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 4.2096 4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 3.3240 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 4.8762 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 3.2021 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 4.8581 4.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.1418 4.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 3.7626 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 5.4363 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 5.5014 4.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 5.0454 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8571 2.6474 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 3.1335 5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7663 3.9871 4.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 4.4668 5.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4379 1.5321 5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 2.0672 6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4961 3.2429 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8395 1.4600 6.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6420 3.7362 5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9184 2.7912 5.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0057 2.0647 7.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1503 3.8407 7.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2820 1.7755 3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 0.7208 5.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0145 1.6870 4.1879 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 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 22 45 1 0 45 46 1 0 46 47 2 0 46 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 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 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 21106 1 0 21107 1 0 22108 1 1 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 43142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 44147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END