HMDB0113774 RDKit 3D PE-NMe(11M3/11D3) 135136 0 0 0 0 0 0 0 0999 V2000 -11.7882 -2.9529 3.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9106 -2.9607 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1189 -1.6075 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9077 -1.1039 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6980 -1.6834 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9606 -0.7704 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5681 -1.0648 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7412 0.2983 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4886 1.5649 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7859 2.6259 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3880 2.6347 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3159 2.7411 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0989 1.6961 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 2.1465 -2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 1.0557 -3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 -0.2250 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.3442 -3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -1.0654 -4.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -0.7686 -4.2294 C 0 0 0 0 0 0 0 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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 49 50 1 0 50 51 1 0 51 52 1 0 49 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 8 57 1 0 57 4 1 0 55 47 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 5 65 1 0 7 66 1 0 7 67 1 0 7 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 33100 1 0 33101 1 0 33102 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 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 52129 1 0 54130 1 0 54131 1 0 54132 1 0 56133 1 0 56134 1 0 56135 1 0 M END