HMDB0070699 RDKit 3D TG(a-25:0/8:0/i-19:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 6.4847 -0.2419 6.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -0.3891 4.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 -1.8216 4.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -1.8598 2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -3.2422 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -3.3551 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1732 -2.4231 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -2.4073 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -1.7542 -2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -3.0512 -1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -3.0327 -3.1637 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1902 -4.3719 -3.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -4.0616 -5.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -4.9577 -6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -6.1496 -6.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -4.5256 -7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -3.2900 -7.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -3.6409 -6.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -2.3452 -5.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -2.7806 -4.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -1.8810 -3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -0.9530 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 0.1607 -3.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 1.2405 -4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 2.2622 -4.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 3.5031 -5.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 3.3839 -6.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 4.7699 -6.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 5.4240 -5.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 4.6316 -4.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 5.4412 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 4.7391 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 5.1372 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 6.4612 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 7.6335 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 8.9108 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4573 9.1038 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 10.0988 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 10.4686 -2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -2.4102 -3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -3.0463 -2.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -2.9388 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -2.1931 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -3.6797 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -3.1211 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -3.8886 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -3.4902 2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -2.2481 2.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -0.9633 2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 0.2206 2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 0.6234 4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 1.2045 5.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.6453 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -0.4227 6.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -1.7103 6.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -2.7613 7.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -3.0075 7.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -4.0977 9.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -4.3252 9.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -3.0588 10.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -4.7250 8.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 0.7924 6.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -0.3647 7.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 -0.9408 6.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 0.3144 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.0585 4.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -2.1346 4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -2.4543 5.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -1.1520 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -1.5948 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0588 -3.4324 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -4.0235 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -4.4284 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 -3.0950 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 -1.4148 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -2.7493 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -2.4198 -3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -5.1385 -3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -4.7068 -4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -4.3638 -8.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -5.3291 -7.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.9944 -8.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.5078 -6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -4.3988 -6.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -4.0926 -5.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -2.0903 -6.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -1.6380 -5.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -3.4886 -5.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -3.5381 -4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -1.2743 -4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -2.5310 -3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -1.4709 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.4306 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.7186 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.0788 -3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 0.7886 -5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 1.7704 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 2.4370 -3.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 1.7427 -5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 4.1251 -4.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 4.1323 -5.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 2.7304 -6.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 3.0002 -7.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 4.6060 -7.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 5.3467 -7.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 6.3745 -5.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 5.7286 -4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 4.5831 -5.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 3.6319 -4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 6.4515 -4.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 5.5445 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 4.7434 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 3.6345 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 4.3682 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 4.9268 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9017 6.4882 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 6.6165 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 7.7851 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 7.5426 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6716 8.7331 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8713 10.1120 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2456 8.3954 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 8.9623 -3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 10.9503 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 9.8481 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 9.8619 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 10.4609 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 11.5526 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -2.3706 -4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -1.3306 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -3.5929 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -4.7577 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -3.4138 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -2.0598 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -3.9394 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -4.9905 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -4.3258 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -3.4929 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.2523 3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -2.3964 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -0.8440 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -0.9899 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 0.0749 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 1.0807 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -0.1850 4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 1.4722 4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 2.2590 4.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.6681 5.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.3976 4.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 1.5545 6.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -0.5884 7.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -0.0577 7.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -1.6089 6.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -2.1253 5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -2.4343 8.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -3.7042 6.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -3.2697 7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -2.0419 8.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -3.9712 9.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -5.0646 8.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -5.0954 10.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -2.4094 9.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -2.5555 10.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -3.3997 11.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 -5.3471 7.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -5.2953 9.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -3.8091 8.3230 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 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 1 0 23 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 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 36 38 1 0 38 39 1 0 11 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 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 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 11 77 1 6 12 78 1 0 12 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 37121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END