HMDB0095884 RDKit 3D TG(12:0/18:0/i-19:0) 158157 0 0 0 0 0 0 0 0999 V2000 3.5781 4.5745 -2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.9932 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 5.0830 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 4.5231 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 3.7698 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 3.2481 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 2.3062 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 1.0424 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 0.3261 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -0.9475 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -0.8685 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.2769 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -2.4483 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -1.9966 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -2.3789 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.9771 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -0.5130 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 0.2590 -3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -0.3766 -2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 1.5956 -3.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 2.3616 -2.9516 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0041 3.4275 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 2.9088 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 3.6384 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 4.8844 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 2.9920 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 2.4302 2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 1.7335 3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 1.1610 4.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 2.1772 4.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 3.2337 5.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 4.2659 5.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 5.0003 4.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 6.0571 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 5.4848 4.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 6.6164 4.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 2.8015 -4.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 1.5661 -4.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 1.5107 -5.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 2.6055 -6.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.2234 -6.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 -0.8104 -5.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -2.1495 -5.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -2.0407 -5.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -1.5012 -4.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 -2.1945 -3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 -3.5418 -3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 -4.2306 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 -4.6835 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -3.7421 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 -4.4785 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -3.5303 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -4.1883 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -5.4328 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -5.2179 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -6.5219 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -7.1671 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -6.2420 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 5.3588 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 3.7428 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 4.9418 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 3.4353 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 3.2479 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 5.6925 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 5.7436 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 5.3439 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 3.8748 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 4.4086 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 2.9128 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 4.1490 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 2.8649 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 2.7646 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3856 1.9738 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 0.3626 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 1.3655 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2082 0.1002 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 0.9842 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -1.6781 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 -1.3482 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.2047 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -0.4430 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -2.6269 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -2.8875 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -1.8953 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -3.5297 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.5823 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -0.9299 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -3.4817 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.9195 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -2.5141 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -2.4179 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -0.0772 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.4062 -4.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 1.5943 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 3.9620 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 4.2068 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 3.7423 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 2.1705 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.2788 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.7650 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 2.3866 4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.8670 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3765 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 0.6633 5.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.5821 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 1.6103 4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 2.7414 6.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.7793 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 3.8240 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 4.9599 6.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 5.5592 4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 4.3394 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 6.5314 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 6.8289 5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 4.9923 5.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 4.7480 4.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 7.1508 5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2876 7.3362 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6240 6.2712 4.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 3.3345 -4.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 3.4536 -3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 0.3925 -6.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -0.0890 -7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 -0.4831 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.0020 -5.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -2.8343 -4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -2.5390 -6.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 -1.3710 -6.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 -3.0319 -6.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0046 -1.3344 -5.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 -0.4424 -4.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -1.5513 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -2.1533 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 -3.6285 -3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 -4.2433 -3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 -3.4850 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6593 -5.0506 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 -5.0942 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -5.6280 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -2.8692 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 -3.4546 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -4.7024 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -5.4241 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -3.1287 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 -2.6688 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -3.4817 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -4.3625 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -6.2649 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -5.7812 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -4.8188 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -4.5274 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -7.2459 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -7.5024 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -6.4286 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -8.0780 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -5.7839 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -5.4742 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -7.1551 -2.3476 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 2 0 24 26 1 0 26 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 21 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 21 94 1 1 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END