HMDB0096593 RDKit 3D TG(13:0/8:0/i-15:0) 119118 0 0 0 0 0 0 0 0999 V2000 3.3246 2.5544 7.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 2.2770 6.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 3.3048 5.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 3.1694 4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.9557 3.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.4192 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.9561 3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 0.4037 1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -0.1425 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -0.6246 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -1.2358 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2168 -1.6663 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.6574 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 -3.8310 -1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -2.4842 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.5435 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -3.0190 -2.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -2.9195 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -2.4845 -1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 -1.2833 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -0.3633 -1.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -1.1132 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.2582 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 0.3184 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -0.6307 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -0.5832 -2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 -0.9415 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1385 -0.9104 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6932 -1.2802 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2292 -0.3226 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -0.6694 2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2502 -0.6446 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7782 -0.9908 4.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3278 -2.3815 4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3378 -0.0025 5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 -1.8360 -3.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -1.5485 -4.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.4580 -5.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.2191 -5.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 0.4750 -4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 1.8473 -5.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 2.7871 -4.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 4.1196 -5.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 4.8022 -4.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 6.1464 -5.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 3.5589 7.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.5752 6.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 1.7742 7.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.3959 7.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 1.2447 5.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 3.5213 4.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 4.3314 5.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 4.0316 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 3.4901 5.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 2.0915 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 1.0558 4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.5492 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 2.1259 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.1362 3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 1.7342 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 1.2148 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -0.4259 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -0.9553 3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 0.6888 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -1.4305 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 0.2583 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 -0.4682 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 -2.0815 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2302 -2.1002 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3961 -0.7333 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 -3.8527 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -4.4377 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -3.7882 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -3.9438 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -2.2833 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -1.8600 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.3702 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.5818 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 0.9841 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.0426 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 1.3583 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.6906 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -0.4256 -3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 0.4128 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 -1.3811 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -0.1133 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -1.9310 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6037 -1.5498 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4643 0.1515 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8015 -1.3265 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -2.3056 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -0.1452 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6548 0.6885 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -1.6532 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3467 0.0846 3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6632 -1.3052 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5592 0.3824 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8871 -0.9891 4.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5281 -3.1456 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2658 -2.3970 4.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9273 -2.6917 5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2665 -0.1360 5.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4699 1.0413 4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 -0.1091 6.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.3877 -5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -0.3514 -6.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.1430 -4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5862 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 1.7351 -6.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 2.2898 -4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 2.9195 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 2.3858 -5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 4.0326 -6.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 4.7913 -5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 4.1485 -5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 4.9380 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 6.5851 -6.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 6.8687 -4.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 5.9988 -6.4321 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 2 0 13 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 17 36 1 0 36 37 1 0 37 38 2 0 37 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 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 16 71 1 0 16 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 35104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END