HMDB0007791 RDKit 3D DG(24:0/14:0/0:0) 126125 0 0 0 0 0 0 0 0999 V2000 16.2451 -0.6451 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2018 -1.5127 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8350 -2.1789 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7851 -1.0578 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4561 -1.7416 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3408 -0.7112 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 0.4070 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 1.5119 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0717 1.5485 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 0.9835 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 -0.4482 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 -0.9389 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -0.7259 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 0.5758 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 0.4915 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 0.0590 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 0.9358 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 2.3568 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 2.9690 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 2.9803 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.7966 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 1.0141 3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -0.1386 2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 0.5619 2.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 0.6949 1.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 1.0158 3.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 1.6764 4.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 0.8877 3.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1124 -0.2999 4.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3548 -0.8581 4.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 0.4540 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 0.8865 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 1.6695 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 0.4556 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 -0.7533 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1410 -0.3898 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1173 -1.5488 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4515 -1.0196 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -2.0119 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9182 -2.6788 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3982 -1.8953 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4697 -0.9616 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0057 -0.2169 -3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0819 0.7586 -3.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4171 0.3739 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0861 -0.7150 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9777 0.3809 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3023 -0.6916 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5556 -1.0825 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9530 -2.3093 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2962 -0.9214 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6084 -2.7290 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6873 -2.7869 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8790 -0.5115 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9216 -0.4384 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3939 -2.4486 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3158 -2.2871 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4373 -1.3411 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1195 -0.4701 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 -0.0211 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 0.8265 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9323 2.2719 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7185 2.1740 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7980 2.7031 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8940 1.2218 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 1.4478 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.5356 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5871 -0.7077 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 -1.0846 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -0.5679 -3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -2.0714 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.2485 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -1.4277 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.4808 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 0.8029 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 1.4489 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 -0.2813 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -0.1720 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -0.9780 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.4158 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 0.7107 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 2.9084 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 2.7345 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 2.7368 3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 4.1321 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 3.6987 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 3.5356 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 1.1174 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 2.2250 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 1.6325 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 0.5597 3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.7824 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -0.6938 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 2.1000 5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 2.6032 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7531 1.5763 3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -1.0936 4.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 0.0342 5.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -1.8045 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 0.3067 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 1.3183 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 -1.0126 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -1.5739 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4537 0.4861 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1418 -0.0356 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7206 -2.3359 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1276 -1.9940 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6672 -0.0007 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2608 -0.8730 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4730 -1.4617 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3722 -2.7573 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7492 -3.4248 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0732 -3.3564 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6422 -2.6934 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4004 -1.4499 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5590 -1.5250 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9730 -0.2136 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1500 0.3225 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3487 -0.9787 -4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2518 1.1713 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7635 1.7026 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0862 1.3005 -3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5966 0.2708 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5495 -1.6644 -3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1011 -0.8729 -3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2630 -0.3343 -4.8663 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 6 29 97 1 0 29 98 1 0 30 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 M END