HMDB0067741 RDKit 3D TG(i-22:0/a-21:0/a-13:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 -1.0850 5.3853 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 5.8247 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 7.0868 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 7.5985 -2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 8.1519 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 9.4231 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 9.2156 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 8.7375 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 8.4804 2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 8.0785 3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 6.8943 4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 7.0641 4.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 5.7024 4.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 5.8544 4.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 4.4089 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 4.3133 4.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.8250 4.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 2.3106 3.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 0.8662 3.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -0.0677 3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.4449 3.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -1.6247 2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -2.5824 3.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -3.8409 3.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4558 -4.9717 4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -6.1328 3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -6.2388 2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -5.2719 2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -7.4486 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -7.5654 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -6.6959 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -5.2286 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -4.7396 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -3.3490 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -2.2243 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -2.0378 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -0.7494 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -0.3134 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -1.2209 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -0.6114 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -1.4989 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.7889 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.5566 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 -0.9369 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 0.3217 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 0.0887 4.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 1.4468 4.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 2.1436 4.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 1.3586 6.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -4.1917 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -5.3657 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -5.7945 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 -5.1110 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -7.0007 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -6.5846 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -7.8024 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -7.4501 -3.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -6.3977 -4.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -6.0055 -5.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -4.9452 -6.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -4.5038 -7.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -3.4696 -7.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -2.2233 -7.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -3.1235 -9.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -4.3486 -10.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 4.2784 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 5.8688 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 5.6488 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 4.9887 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 5.9400 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 6.8174 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 8.5117 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 6.7900 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 7.7244 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 8.3539 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 7.7873 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 9.9095 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 10.1544 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 10.1501 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 8.4387 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 9.4830 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 7.7257 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 7.6457 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 9.3398 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7577 7.9578 4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 8.9341 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 6.0341 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 6.4958 5.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 7.5821 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 7.6742 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 5.1973 5.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 5.0610 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 6.3738 5.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 6.3830 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 3.8496 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 4.0266 5.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 4.8164 3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 4.6402 5.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 2.6904 4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 2.3283 5.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.5107 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 2.9186 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 0.6945 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 0.5950 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.1799 4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.0333 4.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -3.7105 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -5.1452 4.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -4.7841 4.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -7.7124 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -8.3037 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -8.6725 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -7.5316 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 -6.8517 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -7.1090 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -4.7241 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 -5.0150 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -5.3978 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -5.0225 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -3.1758 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -3.2415 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -2.1992 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -1.2527 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -1.9948 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -2.8496 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 0.0470 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -0.9568 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.7339 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -0.2303 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -1.3029 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -2.2030 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.4514 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 0.3636 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -1.0929 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -2.5002 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -2.3878 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -2.4275 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 0.1163 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -0.0533 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -1.5604 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -1.5674 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 0.8297 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 1.0512 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -0.3296 4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -0.5659 4.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 2.0569 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 2.7942 5.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 1.3905 3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 2.7852 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 0.4671 6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 1.5154 6.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 2.2312 6.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -3.3613 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -4.3320 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -7.8089 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -7.3586 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -6.2328 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -5.7543 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -8.2291 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -8.5655 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -8.3453 -4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -7.1021 -3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -6.7850 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -5.4731 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -6.9199 -6.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -5.6473 -5.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -4.1474 -5.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -5.5057 -5.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -5.3788 -8.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -4.1074 -7.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -3.9029 -7.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -1.5170 -7.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -1.7508 -7.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -2.3537 -5.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.4198 -9.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.6312 -9.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -4.7024 -10.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -4.0570 -11.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -5.1826 -9.6690 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 3 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 47 49 1 0 24 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 24107 1 6 25108 1 0 25109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 48147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 63172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END