HMDB0063259 RDKit 3D TG(20:0/i-13:0/i-21:0) 173172 0 0 0 0 0 0 0 0999 V2000 9.9601 2.6343 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 1.5768 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 0.2476 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3834 -0.8778 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2440 -0.6245 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1129 -1.8235 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 -1.5533 3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 -2.6693 4.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -3.9635 3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -3.7336 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 -4.9874 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -4.6810 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -4.2399 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -3.8836 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -4.9895 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -4.4766 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -5.6118 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -5.1527 -2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -6.3441 -3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -5.8901 -4.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -6.6358 -5.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -4.6427 -4.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -4.0960 -5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -2.7069 -5.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0432 -1.9509 -6.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -1.6923 -7.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -0.7969 -6.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.2887 -5.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -0.4037 -7.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 0.4682 -7.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -0.3028 -6.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 0.6070 -5.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -0.1950 -4.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 0.6886 -3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -0.1638 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 0.5689 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 1.5929 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 2.3121 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 3.2972 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 4.0503 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 4.9977 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 4.4426 3.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 3.4408 4.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 2.0885 4.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 1.2266 5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -0.1741 5.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.0804 5.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -1.0835 6.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -2.7860 -3.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 -2.4164 -2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -2.0651 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 -2.4151 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -1.7743 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 -0.3118 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.3146 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 1.7996 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 2.7002 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 4.1342 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 5.1314 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 6.5179 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 6.7770 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 6.5965 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 8.2329 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8195 3.6487 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1968 2.4734 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9598 2.6002 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 1.5509 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 1.9053 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 0.3188 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3118 0.0508 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 -1.8343 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3639 -0.9464 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 0.3045 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -0.4332 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 -2.0064 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -2.6937 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 -0.6322 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -1.2791 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -2.3774 4.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 -2.7714 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2421 -4.2312 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 -4.7162 4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -2.9806 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -3.4256 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -5.3009 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -5.7968 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -3.9508 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -5.6227 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -4.9914 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -3.3026 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -3.6142 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -2.9480 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -5.3668 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -5.8100 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.5733 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.2504 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -6.0194 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -6.3852 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -4.7565 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -4.3551 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -7.1156 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -6.6654 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 -4.7273 -5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 -3.9035 -6.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -2.2313 -4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4093 -0.9778 -5.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.5389 -6.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 0.2081 -8.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -1.2773 -8.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 0.7191 -7.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 1.4280 -6.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.8459 -5.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -1.0292 -6.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.4215 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 1.0094 -6.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -1.0158 -4.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -0.6597 -3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 1.5270 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 1.1061 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -0.8012 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -0.8900 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 1.1340 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -0.1586 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.0299 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 2.3405 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 1.5629 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 2.7887 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 3.9937 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 2.7071 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 4.6583 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 3.3532 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 5.7266 3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 5.6980 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 5.3157 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 4.0987 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 3.3097 4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 3.8460 5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 1.5002 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 2.0663 4.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 1.6807 6.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 1.1081 5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -0.5842 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.2218 4.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 0.5955 6.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -1.0827 5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -0.4619 7.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -1.7198 5.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -1.7026 6.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2211 -2.1279 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -3.5215 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -2.2829 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -2.0891 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 -0.1776 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 0.2539 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 0.2465 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.1234 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.9415 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 2.0490 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0454 2.6010 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 2.7115 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 4.1488 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 4.3257 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 4.9539 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 4.9947 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 7.2473 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 6.7072 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 6.1729 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 6.8633 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 7.3223 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 5.5742 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 8.8606 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 8.5631 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 8.2616 -0.3547 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 2 0 20 22 1 0 22 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 46 48 1 0 24 49 1 0 49 50 1 0 50 51 2 0 50 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 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 0 23104 1 0 24105 1 1 25106 1 0 25107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END