HMDB0071609 RDKit 3D TG(10:0/17:0/18:0) 146145 0 0 0 0 0 0 0 0999 V2000 1.4560 -7.0095 -2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -5.7832 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -5.6999 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -4.3938 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -4.2824 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -3.0225 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -1.8535 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.5309 2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 0.5649 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 1.9122 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 2.9035 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 3.3042 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 4.0985 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 4.5345 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 3.4371 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 3.9553 -3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 2.8836 -4.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 1.6974 -4.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 1.6969 -4.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 0.5998 -4.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 -0.5706 -5.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -1.1456 -3.8694 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5423 -2.4375 -4.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -2.1920 -4.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -1.3256 -4.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -0.7308 -3.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -1.0212 -5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 0.0409 -4.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 0.3135 -5.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 1.4186 -5.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9430 1.7898 -5.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9606 0.8684 -6.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 0.1304 -5.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6071 -0.9019 -4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 -0.4945 -3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -1.3010 -3.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 -0.6376 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.0581 -1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.6209 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -1.7456 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 -1.4663 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 -1.2455 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 -0.8868 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2851 -1.9604 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 -1.5373 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -0.2870 4.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7518 0.1919 5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 1.4699 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8825 2.1132 7.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2282 3.3595 7.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 4.4451 6.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 5.6141 7.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 6.7687 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 6.3864 5.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -7.5134 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -6.7086 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -7.6963 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -4.8996 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -5.7850 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -6.5684 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -5.6687 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -3.5370 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -4.5013 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -5.1723 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -4.3661 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -2.9503 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -3.0195 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -2.0561 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -1.7819 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -0.3666 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -0.5470 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 0.3087 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 0.6727 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 2.2586 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 1.8054 3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 3.8548 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 2.5203 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 3.8458 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 2.3983 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 4.9322 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 3.3589 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 5.1707 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 5.2630 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.7294 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.9885 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 4.7259 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 4.4911 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 3.3823 -4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 2.4816 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -0.2700 -5.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -1.2661 -5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.4338 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -3.2576 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -2.6789 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -1.9327 -5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 -0.5635 -6.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -0.3446 -3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.9540 -4.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -0.6136 -5.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 0.6559 -6.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 1.3585 -4.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 2.3967 -5.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 2.3580 -6.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 2.7184 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5813 1.4320 -7.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.1003 -7.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6830 -0.3600 -6.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6934 0.8805 -5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -1.7275 -5.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5327 -1.5010 -4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -1.0289 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9767 0.6107 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -0.7577 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 0.3255 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -0.5902 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -1.9638 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -2.6928 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.6463 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -2.4008 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 -2.1903 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 -0.4935 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1349 -0.7215 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 0.0292 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6491 -2.9060 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -2.1803 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3640 -2.3745 4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2608 -1.4533 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 0.5405 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -0.3920 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7680 0.3752 5.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -0.5842 6.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0938 1.1298 6.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 2.2053 5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0552 1.3785 8.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9069 2.4031 6.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2397 3.0153 8.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 3.7013 8.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 4.1247 5.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0611 4.8369 6.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 5.3063 7.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0476 5.9887 8.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 7.2107 6.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 7.5778 7.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 6.8442 5.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 6.6972 4.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 5.2870 5.3977 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 2 0 18 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 2 0 25 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 22 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 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 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 21 90 1 0 21 91 1 0 22 92 1 1 23 93 1 0 23 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 35113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END