HMDB0071113 RDKit 3D TG(10:0/a-13:0/i-14:0)[rac] 122121 0 0 0 0 0 0 0 0999 V2000 1.6356 0.2433 -6.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 0.8489 -6.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -0.0195 -5.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 0.5575 -4.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.4889 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -0.1199 -2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 -1.0778 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -2.4612 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -3.3672 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -3.5303 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -4.0791 -2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -3.1621 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -3.4083 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -3.0581 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0152 -1.6102 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -0.9404 1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 0.4194 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 0.9163 1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.1524 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 1.9118 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 3.0631 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 2.7568 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 4.0459 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 4.8585 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 4.1685 -3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 5.0979 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 4.4805 -4.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 4.1459 -6.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 3.5416 -7.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 2.2758 -6.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 3.3040 -8.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -3.7992 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -4.7824 2.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -5.0235 2.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -5.5844 3.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -6.4496 4.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -6.0148 5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -5.0173 5.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -3.6055 5.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.6612 5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -1.2377 5.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.6063 6.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -0.4611 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -1.6755 8.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.2893 8.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -0.4548 8.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.8452 -7.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 0.4575 -6.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 0.7595 -7.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.0045 -6.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 1.8232 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -0.1331 -4.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.0498 -5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.4533 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 0.6326 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -1.4090 -3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -0.4739 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.0658 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 0.9146 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 -1.0900 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -0.6301 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -2.4361 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 -2.9208 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -3.3387 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -4.4304 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -4.5293 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -3.0072 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -3.4476 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -1.1362 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.5032 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 1.9013 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 0.4596 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 1.1895 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 2.2330 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 3.7645 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 3.7149 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 2.2455 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 2.1154 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 3.6825 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 4.5800 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 5.7769 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 5.2603 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 3.8535 -3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 3.2648 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 5.9600 -4.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 5.4960 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 3.5990 -4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 5.2214 -5.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 3.5340 -5.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 5.1159 -6.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 4.3342 -7.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 2.2926 -7.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 2.1151 -5.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 1.3845 -7.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 2.2259 -8.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 3.7421 -7.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 3.7861 -9.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -4.8363 4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -6.2246 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -7.2577 4.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -7.1227 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -5.8111 6.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -6.9888 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -5.2667 4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -5.0876 6.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -3.3680 6.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -3.3469 4.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.9506 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -2.8701 5.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -1.1165 4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.6214 4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.4379 5.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -1.1086 6.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 0.2572 7.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 -1.8314 7.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -2.5652 7.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -1.5551 9.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 0.3129 9.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.3067 8.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -0.0873 9.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.5357 8.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.2723 7.9481 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 2 0 10 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 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 29 31 1 0 14 32 1 0 32 33 1 0 33 34 2 0 33 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 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 13 66 1 0 13 67 1 0 14 68 1 6 15 69 1 0 15 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 31 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END