HMDB0071977 RDKit 3D TG(10:0/i-17:0/i-19:0) 149148 0 0 0 0 0 0 0 0999 V2000 -2.3775 6.9936 4.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 6.3496 5.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 5.0354 5.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 4.2631 6.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 3.9213 5.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 3.1489 7.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 3.9104 8.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 5.1783 8.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 5.2390 7.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 4.8327 6.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 4.9052 6.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.3502 5.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 4.0135 4.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 3.4784 3.2824 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9045 3.2578 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 2.7530 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 3.3541 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 4.5103 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 2.6203 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 1.4758 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 0.6741 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -0.4761 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -1.3916 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -2.0535 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -2.9982 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 -2.5414 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -3.7412 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -3.2801 -3.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -4.3591 -3.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -5.6101 -3.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -5.3995 -5.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -6.6959 -5.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -6.6326 -7.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -6.1510 -8.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -6.9909 -8.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -4.6890 -8.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.2432 3.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 2.1316 3.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 3.2167 2.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 0.8651 3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 0.2372 4.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -1.0197 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -1.0626 4.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.4466 2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -0.7762 2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 -0.0667 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -0.3783 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 0.4711 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.2688 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 1.1389 -3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 0.9617 -4.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 -0.3802 -5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -0.9630 -5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.3550 -6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 -1.1677 -4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 7.8498 4.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 7.3440 3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 6.2776 3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 6.2173 4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 7.0341 5.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 5.1702 5.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 4.4460 4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 4.8072 7.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 3.2791 6.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 4.7901 5.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 3.2361 5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.5966 6.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 2.3080 7.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 3.2325 8.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 4.0998 8.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 5.5953 9.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 5.9947 7.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 4.7525 8.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 6.3520 8.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 5.0016 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 3.3956 4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 4.2012 2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 2.6143 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 4.2879 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 2.2166 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 3.3068 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 0.9002 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.9110 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 1.3650 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 0.3017 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -0.9703 -3.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -0.0398 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -0.9108 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -2.2265 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -1.2900 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -2.6109 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -3.8929 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 -3.5210 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.6794 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -2.2790 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -4.5769 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -4.0511 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -2.4315 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -2.8968 -4.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -3.9217 -3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -4.5519 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -6.0942 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -6.3410 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -4.6009 -5.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -5.0593 -5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -7.4905 -5.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -7.0944 -5.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -7.6677 -7.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -6.0125 -7.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -6.3707 -9.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -8.0449 -8.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -6.8709 -7.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 -6.6435 -9.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -4.4137 -8.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -4.1278 -7.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -4.2661 -9.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 0.1015 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 1.0086 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -0.0387 4.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 0.9438 5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.7996 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -1.4624 5.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -2.1473 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.6735 5.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.7631 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 0.6685 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -1.8565 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -0.3482 3.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 -0.4416 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 1.0105 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -1.4223 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.1019 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 1.5277 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.1323 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -0.7914 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.6990 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 2.1906 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 1.0300 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 1.7273 -5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.2265 -4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.3050 -5.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -1.1081 -4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 -0.3767 -6.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -3.1037 -5.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -2.6720 -5.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -2.3187 -7.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5051 -2.0986 -4.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 -1.3261 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6404 -0.3649 -4.2365 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 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 14 37 1 0 37 38 1 0 38 39 2 0 38 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 13 75 1 0 13 76 1 0 14 77 1 6 15 78 1 0 15 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 35111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 36116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END