HMDB0072703 RDKit 3D TG(10:0/10:0/i-17:0) 122121 0 0 0 0 0 0 0 0999 V2000 -6.9325 8.8223 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2203 8.8362 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3018 7.9917 2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1983 6.5351 2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 6.0313 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9972 4.4884 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 3.9051 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 4.2761 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 3.6785 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 2.1972 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.5436 2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 1.5252 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 0.2182 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -0.7055 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1095 -0.6991 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.5349 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 0.7432 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -0.2168 1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.0151 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.9990 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.9797 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.2969 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 0.3416 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 0.3780 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -0.5773 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -0.6095 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1459 0.7715 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5697 0.7867 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 0.3132 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 0.3787 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9833 -0.4653 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4254 -0.4248 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2364 -1.3016 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0116 0.9502 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 -2.0013 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -2.6128 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -2.0334 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 -3.9528 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -4.3694 -3.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -5.6496 -3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -6.8811 -2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -7.1711 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 -7.1185 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -7.3598 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -8.6784 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -9.0935 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 8.4738 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 9.9020 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 8.3156 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4114 9.9262 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 8.6079 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4832 8.2828 3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2602 8.2826 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 6.1018 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3288 6.0514 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 6.3958 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 6.3512 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0050 4.1585 2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 4.1682 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 2.7886 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 4.2567 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 3.8994 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 5.3756 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 4.0988 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 3.9740 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 0.1553 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -0.3211 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -0.4303 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -1.4886 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -0.9070 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.3767 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 2.8113 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 1.7553 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 2.9935 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.0615 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 1.0153 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 2.3186 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 1.1943 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -0.6611 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 0.5964 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 1.4037 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 0.1158 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -0.2908 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.6165 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 -1.3272 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -0.9187 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 1.0963 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 1.4960 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 0.2215 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9071 1.8447 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 -0.7577 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 0.9667 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1477 0.0807 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4589 1.4444 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6588 -1.5209 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0258 -0.1364 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4623 -0.8155 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3124 -0.9679 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9395 -1.1019 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1325 -2.3720 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5650 1.6186 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9821 1.3935 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1039 0.8858 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 -4.5776 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0302 -3.7892 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -3.5174 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -4.3650 -3.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0682 -5.5995 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 -5.6615 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -7.0916 -3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 -7.7508 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -8.2762 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -6.6722 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 -6.1321 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 -7.8665 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8152 -7.1734 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -6.5149 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -9.4947 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 -8.7583 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -8.3152 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -9.9339 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -9.6265 1.5241 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 2 0 10 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 2 0 17 19 1 0 19 20 1 0 20 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 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 14 35 1 0 35 36 1 0 36 37 2 0 36 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 13 66 1 0 13 67 1 0 14 68 1 6 15 69 1 0 15 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END