HMDB0096941 RDKit 3D TG(13:0/i-13:0/i-12:0) 125124 0 0 0 0 0 0 0 0999 V2000 3.4429 -1.8504 -7.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -3.0803 -6.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -4.3683 -7.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -5.0133 -7.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -4.3692 -8.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -3.3686 -8.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -2.7336 -9.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -1.7166 -8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.3311 -7.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 -1.3520 -6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -0.2330 -6.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 0.6929 -5.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 1.7967 -4.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 2.9318 -5.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 1.5385 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 2.4719 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 1.7685 -1.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1893 0.5894 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -0.0775 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.2049 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -1.6308 -1.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -1.9503 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -1.4452 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.4877 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -2.9076 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -3.0068 2.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -2.5137 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -3.1521 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -3.2631 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -2.0216 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -2.4926 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 -1.1958 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 2.5439 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 2.6045 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.9108 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 3.4283 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 3.0978 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 3.8933 3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 3.4873 5.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 4.2967 6.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 3.9533 7.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 4.7936 8.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 4.5286 10.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 3.0973 10.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 2.7601 11.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 1.2905 12.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 3.5483 12.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.1713 -6.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -2.0826 -8.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -1.2448 -7.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -2.9172 -6.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -3.1150 -5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -4.3489 -8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -5.1382 -6.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -6.0562 -8.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -5.3935 -6.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -3.8788 -9.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -5.1908 -9.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -3.9686 -7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -2.6474 -7.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -3.5428 -9.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -2.3593 -10.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.8737 -8.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -1.2829 -9.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -2.7848 -6.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -3.1657 -7.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 -1.9610 -6.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -1.0075 -7.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -0.6213 -5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.3624 -6.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 1.1703 -6.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 0.1552 -4.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 3.2370 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 2.9664 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 1.2471 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 0.0019 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 1.0152 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -3.0322 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -1.9156 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -0.3382 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -1.8679 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -0.8573 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -1.0726 3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.4798 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -3.3900 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -4.1111 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 -2.5777 3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -1.3703 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 -2.6040 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -2.7444 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -4.2348 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -3.7913 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -4.0049 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.3574 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -1.7582 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.4068 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -2.7762 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -1.8163 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.6339 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 -0.3984 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 3.2188 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 4.5152 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 3.2015 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 2.0277 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 4.9469 3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 3.6623 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 2.3934 5.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 3.7592 5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 5.3677 6.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 4.0780 6.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 4.1603 7.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 2.8545 7.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 4.6611 8.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 5.8592 8.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 5.1711 10.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 4.7789 10.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 2.3719 9.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 2.9242 10.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 2.9321 12.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 0.9817 13.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 0.6363 11.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 1.1127 12.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 3.5789 12.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 3.0187 13.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 4.5563 12.8349 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 2 0 13 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 2 0 20 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 30 32 1 0 17 33 1 0 33 34 1 0 34 35 2 0 34 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 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 16 73 1 0 16 74 1 0 17 75 1 1 18 76 1 0 18 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 32100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END