HMDB0071616 RDKit 3D TG(10:0/10:0/13:0) 110109 0 0 0 0 0 0 0 0999 V2000 3.7233 -5.5780 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -4.1302 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -3.4155 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 -2.0044 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -1.6422 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.8772 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.3034 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -1.6846 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -1.0381 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.4668 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 0.9843 2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 2.4630 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 3.1921 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 4.1647 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 2.9722 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 3.7812 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 3.4445 -2.2711 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1195 1.9825 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 1.5055 -3.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 1.2429 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 1.5107 -1.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 0.6636 -3.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 0.5548 -2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -0.3079 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 -1.7580 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -2.4633 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -3.9354 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -4.5841 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -6.0481 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -6.6205 2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 3.6263 -2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 4.4591 -2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 5.0315 -3.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 4.8429 -3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 4.3983 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.7225 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 4.3067 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 4.9119 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 4.4928 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 3.0073 3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 2.5766 4.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 2.9015 4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -6.2499 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -5.8798 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -5.6030 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -3.6746 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -4.2176 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -3.4108 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -3.9284 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -1.6521 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -1.4301 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 -2.1325 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -0.5289 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.3797 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -2.9482 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -0.1718 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.5316 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -1.4322 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -2.7914 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -1.3300 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -1.4426 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.7630 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 0.8274 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.5948 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 0.5840 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 2.6514 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 2.9016 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 3.9173 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 4.8217 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 4.0958 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 1.8503 -3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 1.3489 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -0.3323 -3.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 1.3264 -4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 1.5966 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7435 0.2723 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 0.0877 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -0.3523 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -2.1782 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -1.8739 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -2.3017 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -1.9613 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -4.4225 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 -4.0530 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 -4.4566 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -4.1069 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 -6.6261 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -6.1915 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -6.9667 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 -5.8236 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -7.4075 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 6.0016 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 4.5353 -4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 4.6295 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 3.2278 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 4.3917 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 5.8736 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 4.7997 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 3.2231 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 4.6219 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 6.0171 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 4.7439 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 5.0616 3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 2.7407 3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 2.4521 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 2.9245 5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 1.4482 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.9850 4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 3.1042 5.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 3.7261 3.9718 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 17 31 1 0 31 32 1 0 32 33 2 0 32 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 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 16 68 1 0 16 69 1 0 17 70 1 6 18 71 1 0 18 72 1 0 22 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 30 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 42110 1 0 M END