HMDB0093452 RDKit 3D DG(15:0/0:0/13:0) 96 95 0 0 0 0 0 0 0 0999 V2000 10.4826 0.6540 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4507 0.0597 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1492 1.0367 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4669 1.8827 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8787 1.3069 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 0.3837 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3798 0.7315 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 1.0578 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3943 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 0.2281 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -0.9813 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.1376 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -1.8128 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -3.0567 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.7668 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -3.6520 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -1.5977 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -1.2269 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -1.0439 -0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0510 -2.2088 -1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -0.1956 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 -0.7973 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -1.1801 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.9895 2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 -1.8453 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 -0.8522 2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 0.2426 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6932 -0.2888 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 0.8103 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9106 1.8341 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2807 1.1794 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1497 2.2946 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4968 2.0962 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6330 1.5339 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7652 0.1457 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9180 -0.4540 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0248 0.8022 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0470 1.5916 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6799 -0.0830 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1755 -0.5868 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8551 -0.6407 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7456 1.7078 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0098 0.4985 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8170 2.6829 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3179 2.5823 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7885 0.8763 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6231 2.2380 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0191 -0.6725 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7520 0.1479 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 1.6212 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -0.0820 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 1.9837 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 0.2485 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 1.5594 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 2.2626 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 0.0597 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 0.5413 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -1.2982 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -0.7904 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -2.4074 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -3.0451 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -0.9581 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -1.5820 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -3.2901 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -3.9202 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.3288 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.0959 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -0.4332 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -2.3197 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 0.0563 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 0.7714 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -2.6393 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -2.3821 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 -0.3655 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -1.2905 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8741 1.0001 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 0.8096 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 -0.9898 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 -0.8780 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 0.3782 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 1.3258 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1128 2.5462 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5576 2.4122 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1742 0.3963 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5986 0.8633 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1921 3.1048 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5922 2.9149 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8115 3.0549 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3456 1.4121 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8016 2.1928 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5635 1.8237 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7489 -0.5568 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8488 0.0231 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0363 -0.9537 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5820 0.2104 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5048 -1.2687 -2.1088 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 34 35 1 0 35 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 18 66 1 0 18 67 1 0 19 68 1 6 20 69 1 0 21 70 1 0 21 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END