HMDB0101277 RDKit 3D TG(i-15:0/13:0/12:0) 131130 0 0 0 0 0 0 0 0999 V2000 6.1645 -0.9275 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -2.0083 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -2.1779 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 -3.2514 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -3.5170 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -2.2863 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.5100 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -2.9212 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -3.1781 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -2.0512 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -0.8690 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 0.1663 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 1.3856 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 2.2989 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 1.6304 -1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.7744 -2.2819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6438 2.6819 -3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 1.9582 -4.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 1.9805 -5.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.8890 -5.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 1.0707 -6.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.1312 -6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -1.0124 -5.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -2.2865 -4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -3.1094 -6.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -4.3617 -6.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -5.5142 -5.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -5.2951 -3.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -6.6008 -3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -6.4872 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -6.1756 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 3.6700 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 3.0053 -2.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 3.7277 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 4.9491 -1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 3.1321 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 1.6238 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.3341 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 1.9257 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 1.6169 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 2.1542 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.8307 3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 2.3688 4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 1.9061 5.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 2.3996 7.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 1.9455 8.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.4480 8.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 0.0815 9.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -0.1688 8.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 -1.2959 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 -0.5819 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -0.0298 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -2.9768 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -1.6838 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -2.4192 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.2021 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -2.9222 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -4.1856 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -4.3623 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -3.8442 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -1.9843 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -1.4793 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 -1.5538 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -3.2441 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -3.9056 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.2255 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -3.5056 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -4.0962 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -2.4066 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -1.7302 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -1.1788 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -0.4461 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 -0.3217 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 0.3780 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 3.3778 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 2.4491 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 3.7865 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 0.7246 -7.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 1.6920 -7.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -0.7094 -7.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 0.0949 -5.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -1.3198 -5.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -0.4260 -4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.1116 -4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -2.7849 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -3.2513 -6.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.4302 -6.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -4.6948 -7.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -4.1021 -5.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -5.9138 -5.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -6.3897 -5.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -5.1552 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -4.5100 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 -7.4015 -3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -6.7811 -3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -7.4493 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.7408 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -6.8929 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -6.2218 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -5.1472 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 4.6085 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 4.0269 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 3.3737 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 3.5302 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 1.1456 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 1.2438 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.2299 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 1.7327 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 1.6736 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 3.0538 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 2.0329 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 0.5323 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 3.2114 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.5924 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.7352 3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 2.2684 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 1.8892 4.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 3.4740 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.7915 5.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.2113 5.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 3.5231 7.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 2.1271 7.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 2.3483 8.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 2.3096 9.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -0.0300 7.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 0.8479 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -0.0117 10.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -0.9124 9.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -1.2620 8.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 0.2765 8.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.1067 9.8011 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 2 0 19 21 1 0 21 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 16 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 16 75 1 1 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END