HMDB0006727 RDKit 3D CE(22:0) 139142 0 0 0 0 0 0 0 0999 V2000 16.5166 0.8012 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8768 0.0764 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4369 -0.2244 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7540 -0.9380 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3298 -1.2493 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1980 -2.1267 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7610 -2.4263 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0121 -1.1593 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 -0.3937 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8446 0.8975 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.5941 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.8571 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 2.8291 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.3628 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 2.0053 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 1.5627 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 0.3604 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -0.8929 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -1.8249 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -1.3331 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -0.6915 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -0.1297 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.0015 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -0.7511 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -0.1456 -0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2853 0.1540 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -0.8526 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -0.8518 -0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7101 -2.2267 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -0.5310 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 0.0691 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 0.4676 2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 0.5596 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.2284 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -0.0185 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 0.6289 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1906 -0.0538 -0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6712 -1.4306 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2151 -0.2463 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9072 0.3066 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3657 0.3822 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2600 0.8197 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6114 0.6869 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6341 1.0165 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5988 1.4517 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9992 1.4035 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5332 -0.0001 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5856 -0.7137 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1408 -2.1177 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5008 -0.0697 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.9440 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8468 1.5990 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4813 1.2465 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6645 0.0788 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8499 0.7493 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3906 -0.8687 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8935 0.6891 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4958 -0.8516 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7555 -0.2483 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3101 -1.8648 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7987 -0.2825 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8316 -1.7750 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7360 -3.0950 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 -1.7255 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 -2.9678 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6926 -3.0713 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -1.4624 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9217 -0.5175 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4495 -1.0305 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6410 -0.1483 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9535 1.6262 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3019 1.2738 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 0.1095 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -0.0856 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 2.3196 3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 1.5392 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 3.1943 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 3.7591 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 3.1445 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 1.4667 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 1.2436 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 2.9190 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 2.4197 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 1.6412 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 0.6791 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 0.1909 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 -0.7422 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.5413 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -2.4434 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -2.7128 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -2.1209 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 -0.5326 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.5472 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -0.0037 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 0.8378 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.1596 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 0.1557 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -0.5703 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -1.8786 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -2.5641 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 -2.9255 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 -2.4304 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.2727 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -0.2102 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 1.4586 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 1.6297 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 1.1604 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7754 0.5338 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 -1.0569 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0181 0.5935 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 1.6834 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8683 -1.5543 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8154 -2.1378 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4700 -1.7529 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 -1.3149 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7391 -0.3212 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 1.3546 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8933 -0.5688 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8155 1.1564 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 1.8896 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9450 -0.3945 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9725 1.9101 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3667 0.1498 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6267 1.3460 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6258 1.0243 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3022 2.5172 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1465 1.9838 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6435 1.9219 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9319 -0.6246 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5787 0.0803 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6001 -0.8411 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8113 -2.0556 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3289 -2.8308 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7666 -2.4553 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4292 0.3338 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8328 -0.8713 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9812 0.6871 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -0.6511 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -2.0439 0.4305 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 2 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 6 37 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 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 30 51 1 0 51 25 1 0 34 28 1 0 42 37 1 0 39 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 1 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 29100 1 0 29101 1 0 29102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 38112 1 0 38113 1 0 38114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 43121 1 6 44122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 49132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 M END