HMDB0109235 RDKit 3D TG(18:0/i-21:0/i-18:0) 182181 0 0 0 0 0 0 0 0999 V2000 -6.5786 8.9522 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 7.4903 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 7.2559 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3879 5.8003 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2155 4.8920 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 5.2415 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 4.3743 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 4.6811 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 3.8398 2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 2.4062 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 1.8053 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.8107 4.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.0876 5.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 1.0521 6.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.4189 6.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 1.2421 6.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 0.5820 6.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.4483 6.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 2.5781 6.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.1375 6.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 2.0324 6.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 2.3620 5.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0202 3.6562 4.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 4.2368 3.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 5.4042 3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 5.9353 3.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 5.9928 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 5.0349 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 5.7406 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 4.8498 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 3.6613 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 2.7478 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 1.5439 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.8294 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 0.4443 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 0.5335 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -0.8678 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -0.8249 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -2.2168 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 -2.0358 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 -3.3730 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -4.1929 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -3.0005 2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 1.4390 4.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.8309 3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 1.1148 2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -0.1273 2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.7294 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.5699 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -2.1941 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -3.2586 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -3.1452 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -4.4693 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -4.7036 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -3.6302 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -3.6526 -4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -4.7668 -4.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -6.1105 -4.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -6.1331 -5.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -7.5471 -5.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -7.5223 -5.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -8.8771 -5.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -9.4683 -4.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -8.6221 -3.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -9.3219 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -8.5259 -4.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 9.5981 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 9.1242 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 9.1915 -3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 7.2310 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 6.8366 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6755 7.6100 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8838 7.9065 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9068 5.5507 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1748 5.6902 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 4.9104 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6318 3.8466 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 5.1341 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 6.2747 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 4.4058 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 3.3145 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 5.7778 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 4.4737 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 4.1503 3.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 4.0730 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 2.1806 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 1.8199 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 2.3544 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 0.7550 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 1.2417 5.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 2.8183 5.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 0.0471 4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 1.5002 4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 2.0297 6.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 0.3917 6.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -0.6304 6.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.4747 8.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.4453 5.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 2.2501 7.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -0.4089 6.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 0.5208 8.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 2.9833 7.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.5324 6.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 2.6987 4.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 3.4632 4.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 4.3373 5.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 6.8414 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 6.4452 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 4.6657 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 4.1822 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 6.1700 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 6.5989 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 4.4925 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 5.4067 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 4.0058 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 3.0380 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 2.4184 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 3.2871 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.8968 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.9635 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 2.2767 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 2.4497 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -0.0475 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -0.1039 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 1.0696 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 1.0753 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -1.4565 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -1.3612 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -0.3159 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -0.2822 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -2.7576 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -2.7919 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -1.4122 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 -1.5220 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -3.8503 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.1202 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 -4.4979 3.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -3.5290 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -2.1976 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4158 -2.6352 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 -3.8682 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 0.4413 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 -0.9561 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.1433 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -1.2895 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -0.8396 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -2.2830 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.3892 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 -2.5951 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -4.2624 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -3.4772 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -3.1422 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.3325 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -4.4521 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -5.2855 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -5.6272 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -4.9480 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -3.4368 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -2.6610 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 -2.7300 -4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -3.3231 -4.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -4.8879 -4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -4.4897 -5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -6.6998 -5.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -6.7405 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -5.7653 -6.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -5.4796 -4.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -7.8625 -4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -8.2123 -5.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -6.8263 -5.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -7.1364 -7.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -9.5837 -6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -8.7291 -6.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -9.5821 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -10.4498 -4.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -7.6128 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -10.3352 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -8.8339 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -9.4389 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 -9.5484 -4.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 -7.8349 -5.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -8.1180 -3.4026 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 41 43 1 0 22 44 1 0 44 45 1 0 45 46 2 0 45 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 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 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 27107 1 0 27108 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 42136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 43141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 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