HMDB0065344 RDKit 3D TG(21:0/12:0/10:0) 140139 0 0 0 0 0 0 0 0999 V2000 -7.0686 4.1683 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 4.4315 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6390 5.0736 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 4.1499 -3.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 4.8898 -3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 4.0943 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 2.7429 -2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 2.9433 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 1.8162 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 0.8372 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 0.0893 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 -0.9824 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 -1.7232 -2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 -2.6219 -3.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.1844 -3.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -3.3814 -4.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -3.0546 -5.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -2.7463 -4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -2.4044 -4.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -2.1103 -3.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -0.9680 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -0.3028 -3.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.5994 -2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 0.4895 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 0.8665 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3954 1.8756 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 2.2950 1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 3.1905 2.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 3.5585 2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 3.7200 3.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 4.5521 4.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 3.7888 5.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 4.6728 6.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 3.7930 6.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 4.5080 7.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 5.6684 6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 5.2316 5.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 4.2170 6.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -0.2233 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -0.5776 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 0.0908 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -1.7310 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -2.7834 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -3.9948 2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -5.0488 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -5.4833 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -6.0501 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -6.4466 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -7.4381 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -7.0611 -2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -8.1992 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -7.8540 -3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5430 3.1870 -5.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1121 3.9978 -5.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 4.9742 -5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 3.5081 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7832 5.1453 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 5.2430 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 6.0449 -3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 4.0036 -4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 3.2099 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 5.1668 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 5.8271 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 3.8346 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 4.6470 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 2.1421 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.2881 -3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 3.5920 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 3.6353 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 1.2024 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 2.2368 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 0.1205 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 1.4136 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 0.8301 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -0.3186 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -1.6711 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -0.5051 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 -2.2945 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.9255 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -3.5837 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -3.0151 -4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.0889 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -1.2748 -4.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -4.2666 -3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 -3.5376 -5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -2.1535 -5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -3.8614 -5.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 -1.9753 -3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -3.7267 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -3.3072 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -1.5898 -5.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -1.7841 -4.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -3.0238 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 0.3640 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 1.3747 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 1.2621 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 2.7708 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.4412 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 4.4033 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8852 4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 5.3732 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 4.9530 5.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 2.9878 5.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 3.2485 4.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 4.9953 7.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 5.5454 5.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 2.9887 7.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 3.3236 5.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 4.8099 8.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 3.7653 7.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 6.4530 6.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 6.0793 7.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 6.1418 5.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 4.8282 4.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 3.1763 5.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 4.3598 5.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 4.3265 7.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 -2.1064 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -1.3558 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -2.3156 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -3.0702 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -4.3317 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -3.6790 3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -5.9546 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -4.6906 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -4.7647 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -6.3727 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -5.3923 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -6.9790 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -5.5428 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -6.7990 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -8.4628 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -7.6807 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -6.7405 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -6.1681 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -8.4329 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -9.1001 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -8.7686 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -7.0824 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -7.4169 -4.1285 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 2 0 21 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 2 0 28 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 25 39 1 0 39 40 1 0 40 41 2 0 40 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 6 26 97 1 0 26 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 38117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END