HMDB0110457 RDKit 3D TG(19:0/17:0/16:0) 167166 0 0 0 0 0 0 0 0999 V2000 -3.9969 -0.3994 4.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -1.8457 4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -2.3487 5.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -3.7734 5.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -3.9324 5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -3.1373 5.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -3.4709 7.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -2.5873 7.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -2.7286 7.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -1.7985 8.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -1.8255 7.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -1.4131 5.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -1.3887 5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -0.9889 3.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 0.3727 3.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 0.6573 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 2.0383 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 2.2993 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 3.5884 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 4.3678 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 4.0430 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 5.2535 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 5.6397 -0.9127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0032 5.2467 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 4.0522 -1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 3.5753 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 4.2431 -3.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 2.3838 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 1.9577 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 0.7971 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.4345 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 -1.1610 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -2.3626 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -3.3504 -2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -4.2076 -3.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -4.0311 -5.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -3.1088 -6.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -1.6729 -6.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -0.9733 -7.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 0.4799 -7.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 1.0147 -8.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 0.8462 -7.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 5.6563 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 6.6511 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 7.8402 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 6.4557 2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 5.3022 3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 4.0166 2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 2.8635 3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 1.5829 2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 1.5790 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 0.2451 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.2010 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -1.0488 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 -1.0217 -2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -2.2675 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.5023 -4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -1.6373 -5.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.2463 -5.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 0.4242 -6.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.8360 -6.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 -0.3802 4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 0.1277 4.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 0.0883 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.8764 3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 -2.3796 3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 -2.3479 6.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -1.6631 6.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -4.1742 6.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -4.3700 5.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -3.7364 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -5.0126 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -2.0462 5.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -3.4663 5.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -3.2861 7.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -4.5460 7.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.5310 7.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -2.8569 9.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -3.7707 7.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -2.3459 6.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -1.9504 9.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -0.7427 7.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -2.8727 7.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -1.1348 8.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.3754 5.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -2.1337 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 -0.7782 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -2.4552 5.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 -1.7926 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -1.0688 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 1.1074 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 0.4720 4.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -0.0931 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 0.6068 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 2.7644 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 2.1021 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 2.3542 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 1.4140 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 5.3000 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 6.0678 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 6.8176 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 6.0321 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 5.2051 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 2.6145 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.4972 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 2.8296 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 1.8481 -3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 0.5509 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.1820 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -0.2788 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 -1.1838 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -1.4269 -3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 -0.5068 -3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -2.0328 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -2.9616 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -4.0674 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -2.8480 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -5.1410 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -4.9033 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -3.9259 -5.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -5.0878 -5.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -3.1731 -5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -3.4507 -7.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -1.1780 -5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -1.7073 -6.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -1.1671 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.5051 -8.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 1.0714 -6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.6030 -7.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 0.4537 -9.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 2.0867 -8.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.4102 -6.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 1.3822 -8.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -0.1848 -7.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 7.4079 3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 6.3769 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 5.2886 4.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 5.4805 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 3.8478 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 3.9738 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 2.8324 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 3.0159 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 1.5363 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.7310 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 2.3250 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 1.7991 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -0.5929 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 0.2988 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 0.1673 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 1.0718 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -1.9652 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -1.1221 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -0.0800 -2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -0.9391 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -2.4231 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -3.1175 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -3.6021 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -2.6221 -5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -2.1475 -6.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.6320 -5.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 0.4117 -4.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.2119 -6.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 0.4545 -6.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 -0.1112 -7.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 2.4751 -6.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 2.2329 -7.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 1.8289 -7.0201 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 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 2 0 26 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 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 23 43 1 0 43 44 1 0 44 45 2 0 44 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 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 22 99 1 0 22100 1 0 23101 1 6 24102 1 0 24103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 42134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END