HMDB0109107 RDKit 3D TG(18:0/i-20:0/a-21:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 2.1639 -10.6382 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -9.7514 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -8.7179 -2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -7.8153 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -6.7978 -3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -5.8649 -4.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -5.1081 -2.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -4.2835 -2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -3.5143 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -2.6988 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -1.9255 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -2.8879 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -2.0633 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -3.0945 3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -2.8225 5.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -2.2063 6.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -0.8021 5.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 0.1893 6.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 1.3305 6.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.0959 5.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.1942 6.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.9907 5.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3800 -0.1720 6.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -1.4581 6.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.8950 4.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -1.0523 3.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -3.3094 4.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -4.1576 4.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -3.7489 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -3.9315 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -3.4594 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 -3.6665 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -3.0690 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -1.5533 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -1.0744 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 0.4319 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 0.8651 -3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 2.3630 -3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 2.6716 -4.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 4.0758 -5.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 4.8828 -4.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 6.2908 -4.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 7.1720 -3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 6.6150 -3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 7.4658 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 8.1615 -2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 2.1863 6.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 2.9260 5.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 2.5508 3.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 4.1326 5.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 4.9717 4.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 4.3176 3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 5.1519 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 6.0134 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 5.6997 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 5.2748 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 4.0544 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 3.7294 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 3.4791 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 3.1572 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 2.8732 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 1.7018 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.6083 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.4593 -4.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.4420 -5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 1.7000 -6.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.0072 -7.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 1.5371 -7.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -10.1788 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -10.9282 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -11.5822 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -9.2830 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -10.3785 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -8.0628 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -9.1866 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -7.3602 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -8.4359 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -6.2859 -3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -7.3721 -4.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -6.4399 -4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -5.1213 -4.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -5.7671 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -4.4731 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -3.5823 -3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -4.9016 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -2.8408 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -4.2120 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -3.3467 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -1.9502 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -1.2479 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -1.3139 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -3.5858 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -3.4389 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.3459 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -1.5597 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -3.6639 3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -3.9043 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -3.8209 5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -2.2565 5.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -2.2542 7.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 -2.7761 6.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -0.4635 6.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -0.7344 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 1.3084 7.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 2.1453 5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 0.9388 4.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 0.0115 6.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.0778 7.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -3.6844 4.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -3.3912 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -4.0941 5.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -5.2337 4.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -2.6566 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -4.2200 4.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -3.3706 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -5.0196 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 -3.9372 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -2.3520 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 -3.2348 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -4.7713 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 -3.4563 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -3.4630 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -1.2316 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 -1.1855 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -1.5358 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -1.5089 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 0.8263 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.8029 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 0.3851 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 0.4886 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 2.8569 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.7294 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 2.1972 -5.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.1353 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 4.5555 -5.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 4.1140 -6.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 4.8981 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 4.4507 -4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 6.7569 -4.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 6.2074 -5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 8.1736 -4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 7.4621 -3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 6.2004 -4.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 5.9063 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 8.1706 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 6.6057 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 8.9939 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 7.4656 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 8.6172 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 4.7191 6.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 3.7493 6.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 5.5457 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 5.8115 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 3.8638 3.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4178 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7366 5.7521 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 4.4005 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 6.6025 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 6.9503 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 4.9592 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 6.6385 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 6.1674 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 5.1237 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 4.2927 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 3.1844 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 4.4889 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 2.7654 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 4.3321 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 2.5943 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 4.0672 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 2.3430 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 2.6477 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.7603 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.8015 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 0.7362 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 1.4717 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 2.5507 -4.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -0.4649 -3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 0.5573 -4.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -0.4389 -6.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 0.2993 -5.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 2.5987 -6.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 1.3641 -7.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 3.0595 -7.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.9816 -6.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 1.9851 -7.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 0.4747 -8.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 2.0730 -8.6564 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 43 44 1 0 43 45 1 0 45 46 1 0 22 47 1 0 47 48 1 0 48 49 2 0 48 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 21104 1 0 21105 1 0 22106 1 6 23107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 44142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 46149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END