HMDB0113825 RDKit 3D PE-NMe(9D5/9D3) 132133 0 0 0 0 0 0 0 0999 V2000 14.9936 0.3243 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4251 1.7628 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8674 2.6707 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3797 2.9330 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5500 1.7725 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0453 2.0025 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2927 0.9327 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9720 1.3571 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 0.2629 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -0.2029 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 0.5978 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 0.3699 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 0.6968 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -0.0874 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -1.4780 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -2.4986 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -2.8085 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -3.3802 2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -2.5107 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -2.7864 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1 0 51 52 1 0 8 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 6 2 0 51 43 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 20 84 1 0 20 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 26 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 31 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 48120 1 0 50121 1 0 50122 1 0 50123 1 0 52124 1 0 52125 1 0 52126 1 0 54127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 M END