HMDB0096771 RDKit 3D TG(13:0/i-12:0/a-13:0)[rac] 125124 0 0 0 0 0 0 0 0999 V2000 0.6867 1.2677 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 1.8839 -4.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 1.3803 -5.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 1.9946 -6.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 3.4832 -6.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 3.9727 -6.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 5.5105 -6.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 6.0976 -5.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 5.7119 -4.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 6.2707 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 5.9403 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 6.4652 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 6.1879 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 7.1258 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 4.9799 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 4.7835 2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 3.3436 2.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 2.9850 3.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 1.7168 3.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 1.0970 4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 1.7274 4.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.2312 5.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -0.8296 5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -2.1789 6.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -3.1441 5.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -3.4535 4.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -4.3858 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -5.7070 3.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -6.5107 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -7.8570 2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -8.7647 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -7.9376 3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -7.2896 4.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 2.4465 1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 1.6657 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 1.7530 3.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 0.7648 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 0.1290 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -0.7102 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -1.3453 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -0.3046 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.8915 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 0.2695 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 -0.2577 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 0.8737 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 0.2382 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 1.6851 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 2.0668 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 0.9150 -3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4706 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 2.9798 -4.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.6635 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 1.6333 -5.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 0.2561 -5.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 1.6008 -7.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 1.6936 -6.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 3.7890 -7.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 3.9457 -6.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 3.6460 -7.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 3.5899 -6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 5.8029 -7.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 5.7865 -6.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 7.2174 -5.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 5.8879 -5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 6.2241 -4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 4.6452 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 7.3613 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 5.8313 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 4.8928 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 6.5054 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 6.0193 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5605 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 5.4416 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 5.0477 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 3.3020 3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 2.9842 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.7428 3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -0.9199 4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -0.1886 5.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -0.2096 6.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -0.8786 5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -2.0702 6.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.6801 6.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -2.8641 4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -4.1011 5.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 -2.5731 3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -3.9862 4.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -3.9729 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -4.6752 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -6.2200 4.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -5.5669 4.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -5.9177 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -6.6063 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -8.3425 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -9.7669 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 -8.3468 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -8.9306 4.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -9.0415 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -7.5963 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 -7.8417 4.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 -7.4651 5.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -6.2396 4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 1.2587 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -0.1040 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -0.5378 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 0.8717 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -1.5036 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -0.0481 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -1.9954 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -1.9018 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 0.2653 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 0.4285 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 -1.4178 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -1.5842 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 0.8801 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 0.9022 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -0.8352 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -0.8358 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 1.5753 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -0.2025 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7093 0.9890 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 -0.5959 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 1.7364 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 1.1505 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 2.7375 -0.1920 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 32 33 1 0 17 34 1 0 34 35 1 0 35 36 2 0 35 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 33100 1 0 33101 1 0 33102 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