HMDB0042591 RDKit 3D TG(14:0/20:2n6/22:2(13Z,16Z)) 171170 0 0 0 0 0 0 0 0999 V2000 6.8740 7.3205 -3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 7.8619 -3.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 7.6227 -4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 8.1563 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 7.4387 -2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 7.8974 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 7.1403 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 5.6824 -2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 5.4138 -4.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 4.6086 -4.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 3.8765 -2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 2.3558 -3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 1.6169 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 0.1264 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -0.5152 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -2.0210 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -2.6534 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 -4.1371 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -4.7805 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -4.2893 2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -5.0086 4.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -4.5965 5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -5.3877 6.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -3.3844 5.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -3.1720 6.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.9302 6.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1804 -0.7533 6.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.1360 5.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 0.9291 5.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 1.2498 7.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.6446 4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 0.8680 3.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 0.3476 4.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -0.4252 3.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 0.4342 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6427 -0.4771 2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3379 0.3279 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2662 -0.5837 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 -1.7137 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4978 -2.5871 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2501 -1.8152 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1824 -2.7991 -2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9741 -2.0878 -3.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.5015 5.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -1.3292 5.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -1.6166 7.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -0.8582 4.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.1405 3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 0.4104 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -0.5791 2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 0.0740 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 0.9008 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 1.4215 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 0.2987 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -0.2363 -2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2931 -1.4974 -2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7836 -2.6667 -2.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -2.9975 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 -3.7463 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -3.4616 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -2.4545 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -1.2385 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -1.4123 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -2.1605 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -2.2634 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 6.4786 -3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 8.1276 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 7.0287 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 7.3110 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 8.9338 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 8.0808 -5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 6.5221 -4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 9.2566 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 7.9111 -4.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 7.8218 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 6.3898 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 8.9562 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 7.5888 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 5.1338 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 5.3817 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 5.9255 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 4.4740 -5.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 4.1442 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 4.1062 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 2.1274 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 2.1234 -3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 1.9696 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 1.8922 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -0.2397 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.1045 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -0.1657 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -0.1536 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -2.3668 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -2.3711 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.2336 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -2.3237 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -4.5249 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -4.4831 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -4.5041 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -5.8852 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -4.6031 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -3.2048 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -4.8735 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -6.1007 3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 -3.2685 7.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 -4.0395 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -2.0799 7.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.1089 7.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 0.0044 7.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 2.0858 3.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 2.5186 5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 0.0523 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 1.6204 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -0.3926 5.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 1.1238 5.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.2044 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7808 -0.9782 4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2279 1.2960 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 0.7625 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3418 -0.8893 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 -1.2774 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 0.7488 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 1.1459 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9466 -1.0564 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8545 0.0338 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 -1.3455 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 -2.3694 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2082 -3.0923 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -3.4143 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5325 -1.3700 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9100 -1.0630 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5452 -3.5900 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8727 -3.2289 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2506 -1.0987 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8454 -2.6812 -4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3309 -1.8744 -4.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -0.1770 5.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -1.7471 4.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 0.7400 4.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -0.7831 3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 1.2120 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.9094 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 -1.4055 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -0.9895 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 0.8301 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8318 -0.6250 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 0.1768 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 1.6817 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 2.0417 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3651 2.1066 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6343 -0.5315 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3202 0.6836 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 -0.3400 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 0.5008 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -1.3905 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4685 -3.5401 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -2.0072 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 -3.6193 -3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -4.5387 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -4.0338 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -3.0301 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.2334 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -0.3690 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 -0.8131 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.0563 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -0.4522 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -1.5879 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -3.1431 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.2146 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -2.9225 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -2.5922 1.7866 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 0 29 30 2 0 29 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 26 44 1 0 44 45 1 0 45 46 2 0 45 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 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 1 0 63 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 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 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 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 1 27108 1 0 27109 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 43136 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 57156 1 0 58157 1 0 58158 1 0 59159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END