HMDB0068595 RDKit 3D TG(22:0/18:0/15:0) 176175 0 0 0 0 0 0 0 0999 V2000 -0.6788 5.5105 -5.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 4.5031 -6.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 3.1714 -6.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 3.3715 -7.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 2.1560 -8.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 1.3697 -7.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 0.7393 -6.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -0.2465 -6.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.4335 -7.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -2.2853 -7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.8644 -5.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -3.6874 -5.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -4.3357 -4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -5.2757 -3.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -4.7976 -2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -6.0422 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -5.7094 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -4.8915 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -4.5200 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -5.6738 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -6.6836 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -6.2724 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -7.2214 3.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -5.0070 3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -4.8774 4.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -3.4187 5.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3752 -3.3449 6.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.0146 7.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -1.7545 8.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -2.8123 9.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -0.4363 9.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 0.7320 8.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 0.9416 7.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 1.1624 8.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 1.3674 7.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 2.5525 6.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 2.7624 5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 3.9800 4.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 4.3128 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 3.1743 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 3.4988 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 2.2705 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 2.5110 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1991 2.8042 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -2.9176 5.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -1.8344 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -1.4010 3.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -1.2295 3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -0.1114 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -0.5350 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 0.6372 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 0.1014 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.2215 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 0.7927 -2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.2306 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 1.2595 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 2.4437 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 3.5194 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 4.3522 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 3.7021 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 4.7724 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 5.5489 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 4.7362 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 5.6719 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 6.2518 -5.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 5.0366 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 6.0848 -6.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 4.3703 -5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 4.8791 -6.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 2.6033 -5.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 2.5736 -6.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 4.2413 -7.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 3.7786 -8.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 2.4467 -9.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 1.5161 -8.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.0379 -7.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 0.6057 -8.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.0595 -6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.4120 -5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 0.3067 -6.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -0.5750 -5.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.0921 -6.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.2491 -8.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -1.7467 -7.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -3.1866 -7.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -3.5924 -5.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -2.1012 -4.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -4.4303 -6.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 -3.0195 -6.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -4.8846 -4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 -3.5283 -3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -6.1532 -4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -5.7648 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -4.1989 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -4.2254 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -6.6953 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -6.6183 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -5.1540 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -6.6331 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -3.9204 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -5.4569 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -3.8595 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -3.9124 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -5.2582 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -6.1809 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -7.5493 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -7.1505 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -5.4501 5.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -5.2949 5.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -2.9000 4.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -3.7693 6.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -3.9805 7.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -0.4162 9.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -0.2598 10.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.6489 9.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 0.6686 7.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 1.9093 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 0.1706 6.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 0.2691 8.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 2.0140 8.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 1.5518 7.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.4570 6.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 3.4714 7.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.3806 5.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 2.9842 5.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 1.8725 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.7517 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 4.8519 5.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 4.6269 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 5.1742 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 2.3212 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 2.8864 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 4.3421 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 3.7822 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 2.0625 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 1.4161 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 3.3538 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.6113 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 3.8992 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9398 2.3812 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3504 2.3175 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.7901 4.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -1.9673 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 0.6704 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 0.4362 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -1.1025 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.1861 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 1.0503 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 1.4244 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -0.6765 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3321 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 2.0515 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 1.6341 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 1.6493 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.0500 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 -0.6264 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -0.1512 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 1.3475 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 0.7369 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 2.9311 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 2.0506 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 4.2175 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 3.1206 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 5.0465 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 5.1273 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 2.9393 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 3.2442 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 4.2499 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 5.4395 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 6.2445 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 6.2081 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 4.2153 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 4.0126 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 6.3362 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 6.3147 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 5.0759 0.6190 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 26 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 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 25108 1 0 25109 1 0 26110 1 6 27111 1 0 27112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END