HMDB0109594 RDKit 3D TG(19:0/8:0/a-25:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -0.4951 0.8537 -3.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.1456 -4.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -1.2015 -3.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -1.9309 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -3.2676 -3.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.0962 -4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -4.5787 -5.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -3.5297 -6.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -2.5934 -5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -1.4978 -6.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 -0.4637 -6.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 0.2571 -5.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -0.5147 -4.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 0.2098 -2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2363 -0.4907 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -1.9404 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -2.5860 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8895 -2.0362 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.3566 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -3.0505 0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -1.9407 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.2893 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -1.6467 3.4789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8888 -0.1839 3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 0.5632 4.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.9469 4.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 2.4535 3.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 2.8273 5.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 2.2655 6.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.6899 6.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.4924 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 2.9056 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.6485 3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 2.1232 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 1.0197 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 0.2391 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -0.9199 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -1.7937 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -1.3614 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -0.2021 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 -0.0418 -2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 1.0860 -2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1887 1.0836 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0662 2.3476 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 3.5969 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 3.6434 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 4.8589 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 4.9703 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 6.2371 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 5.0358 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4935 6.2108 2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -2.0528 3.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.8459 4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -3.1770 5.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -3.3352 4.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -4.1794 6.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 -4.7912 6.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -3.8530 6.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -4.5412 6.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -5.5106 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 -4.8755 4.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.3028 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 0.1381 -3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 1.7360 -4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -0.0419 -5.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 0.7569 -4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -0.9848 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -1.8157 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -1.9512 -5.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.2623 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -3.0604 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -3.8692 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -5.0391 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 -3.5154 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -5.2624 -5.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -5.2100 -5.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -4.1072 -7.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -3.0018 -6.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -2.1232 -4.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -3.2297 -5.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.0350 -7.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -2.0174 -7.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -0.9623 -6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 0.2734 -7.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 0.7075 -5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1048 1.1603 -5.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -1.5685 -4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -0.4594 -4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 0.1792 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 1.2558 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -0.3333 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 0.0081 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3848 -2.4473 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -2.1358 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 -2.3547 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 -3.6712 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -0.9680 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -2.5799 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -1.8708 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 -3.3835 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -2.0226 4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 0.0420 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 0.2361 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 3.8732 5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 3.0286 6.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.5294 7.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 3.0962 7.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 1.3202 6.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 0.7225 5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 3.3732 5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.8976 5.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 3.5101 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 3.4302 3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 1.1056 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 1.0000 3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.7400 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.8483 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.3882 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 0.3485 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -0.1484 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 0.9935 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -1.5942 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -0.6327 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -2.6864 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -2.3390 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -2.2492 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -1.0353 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.7087 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 -0.3458 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 0.0276 -3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 -1.0026 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 2.0296 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9395 1.2326 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 1.0327 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8893 0.2035 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 2.3434 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 2.3724 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9510 4.4414 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6524 3.7803 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1164 3.6503 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 2.7465 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 5.8090 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 4.7958 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 4.1213 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 6.5040 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 7.0873 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 6.0372 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 4.0816 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 5.1337 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2974 6.9388 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 6.8270 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 5.8517 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -2.4133 4.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -3.8067 3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -5.0136 5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -3.6032 6.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -5.6040 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -5.3747 7.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -3.3385 5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -3.0497 7.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -5.0751 7.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -3.7883 7.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -6.0621 6.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 -6.3116 5.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -5.5329 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -4.7821 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -3.8620 4.6413 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 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 48 50 1 0 50 51 1 0 23 52 1 0 52 53 1 0 53 54 2 0 53 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 1 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 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 49145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 51152 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