HMDB0061483 RDKit 3D PE(DiMe(11,5)/DiMe(9,3)) 135136 0 0 0 0 0 0 0 0999 V2000 12.6684 3.5231 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3177 2.1423 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6765 1.2748 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3178 -0.0842 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1619 -0.7823 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -0.8852 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9570 -0.1756 -0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -0.5283 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 0.1356 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8735 1.2077 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 0.9128 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 0.0020 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -0.1352 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -0.9326 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -2.3772 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -2.9892 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -2.8926 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -1.6565 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.6400 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.6140 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -0.9158 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 0.1703 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -0.4126 -0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4786 -1.1062 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -0.0832 -2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.6603 -3.7757 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0127 -1.8760 -3.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -0.9839 -4.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 0.6195 -4.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 1.3726 -3.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 2.5150 -4.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 3.4262 -4.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 0.5633 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.6597 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.2650 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 1.7897 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.3556 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 0.9525 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 0.4886 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5302 1.3499 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1328 2.0157 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3822 2.7820 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4432 1.9073 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9443 0.9167 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6718 -0.3608 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2949 -0.9186 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2830 -2.3466 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6177 -2.9519 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6991 -4.4048 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0294 0.0926 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8932 -0.0906 3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8165 1.2718 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4068 2.5935 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5735 -1.5349 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 -2.3129 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8444 -1.7773 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2041 -2.7962 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8540 4.0138 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 4.1384 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5778 3.4242 0.9616 H 0 0 0 0 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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 48 49 1 0 46 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 8 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 6 2 0 52 44 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 1 24 92 1 0 24 93 1 0 28 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 51124 1 0 51125 1 0 51126 1 0 53127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 M END