HMDB0071458 RDKit 3D TG(10:0/17:0/a-15:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 -3.1442 5.9419 -4.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 7.0272 -5.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 8.0755 -4.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 7.7069 -2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 7.0361 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 5.6786 -2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 5.0762 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 4.9441 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 4.2934 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 4.0439 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 5.2368 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 4.9255 4.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 4.1357 4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 3.7761 6.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 2.8541 6.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 1.4662 6.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 1.1818 4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 1.8301 4.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.2022 4.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -0.0015 2.6046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3631 -1.3982 2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -1.4705 3.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -2.7065 3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -3.6477 2.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -2.9182 4.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -4.3397 4.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -4.7683 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -3.9308 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6949 -4.1145 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -5.3954 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -6.5070 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 -7.7652 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -8.8334 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 0.2900 1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 0.2406 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.6888 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -1.8726 -0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.1998 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.3514 -2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -0.8667 -4.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -0.1937 -4.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.1292 -4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -2.3242 -5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -3.3109 -5.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -4.1037 -4.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -3.4046 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 -2.5510 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 -1.8320 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 -2.8604 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4368 -1.0481 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 -0.0400 -3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 6.2703 -5.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 5.1444 -5.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 5.5031 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 6.5954 -5.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 7.4959 -6.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 8.6552 -4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 8.8592 -4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 8.6379 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 7.0182 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 7.6930 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 7.0664 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 4.9846 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 5.5239 -3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 4.0382 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 5.6700 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 5.9727 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 4.3500 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 3.2952 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 4.8502 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 3.2535 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.5663 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 5.9223 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 5.8862 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 5.8932 4.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 4.4663 4.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 3.3414 3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 4.8805 4.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 4.7418 6.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 3.3946 6.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 3.2260 6.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.7877 7.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.0962 6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 0.7792 6.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.7156 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -2.0991 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -1.6812 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -2.2469 4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -2.6666 5.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -4.4683 5.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -4.9992 4.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -5.7785 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -5.0027 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.8271 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -4.0404 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 -3.2779 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -3.7797 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -5.2391 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -5.7499 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -6.2065 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -6.8170 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 -8.1532 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -7.5367 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -9.4718 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -9.4783 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -8.3103 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3249 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.3455 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 0.3085 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 0.5592 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -2.1937 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -1.7350 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.6502 -4.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 -0.0810 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.0500 -5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 0.7651 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -1.3358 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -0.5360 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -1.9766 -6.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -2.8559 -5.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 -2.7833 -5.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -4.0105 -6.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -4.8419 -4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -4.8423 -3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -2.9516 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 -4.2538 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 -1.8016 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -3.1672 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -1.1578 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -2.4038 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -3.7655 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -3.1217 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2163 -1.7400 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 -0.4926 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 0.2370 -3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 0.8797 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4881 -0.4486 -4.3990 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 20 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 6 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END