HMDB0093059 RDKit 3D DG(i-12:0/a-15:0/0:0) 93 92 0 0 0 0 0 0 0 0999 V2000 -8.4651 1.1212 4.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5564 0.8207 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2582 -0.4584 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1503 -1.6451 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 -0.2438 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5623 -1.4590 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 -1.3050 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.1849 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -0.0126 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 0.2824 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 0.4199 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 0.7048 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -0.3733 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.7119 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -1.7871 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -2.5245 -1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -1.1284 -2.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -1.1614 -4.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6198 -1.5893 -5.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 -2.8767 -5.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 0.1648 -4.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 0.5473 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -0.1373 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 -1.2075 -3.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.3281 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 1.1864 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 1.7622 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 2.6569 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 3.2182 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 2.5797 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 1.3954 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 0.0406 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -0.6653 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -0.1288 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -2.1277 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9266 2.0575 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9691 1.2688 5.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7715 0.2799 4.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5361 1.6378 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5606 0.7982 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0802 -0.6215 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2753 -2.5884 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0039 -1.6419 4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2102 -1.6391 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 -0.0583 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1290 0.6291 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4065 -1.6910 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5092 -2.3334 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -2.2719 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -1.1287 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 0.7622 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 -0.3752 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 0.7211 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -1.0029 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 1.2779 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 -0.5210 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 1.2622 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -0.4899 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 1.6719 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.7502 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.0689 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.4400 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 -2.0683 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -2.4328 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -1.9061 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 -0.8499 -5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -1.6637 -6.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -3.1834 -4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 0.9659 -4.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 0.1519 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 -0.6176 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 0.7496 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 2.0489 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.6340 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 2.5078 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 1.0675 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 2.1273 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 3.5672 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5592 3.9321 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 4.1146 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 3.4426 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 2.5196 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 1.4470 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4885 1.5287 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9597 -0.6831 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -0.0702 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -0.8177 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -0.7485 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 0.9114 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -0.2211 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 -1.9990 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6778 -2.6740 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -2.5263 2.0984 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 3 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 18 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 33 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 18 65 1 1 19 66 1 0 19 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END