HMDB0113780 RDKit 3D PE-NMe(11M3/9D3) 129130 0 0 0 0 0 0 0 0999 V2000 6.4609 3.6344 -3.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 2.1702 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 1.6083 -1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 1.6935 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.2030 -3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 2.0775 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.5123 -3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 1.5065 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 1.1566 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.1368 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -1.2452 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.5152 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -3.6398 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -4.8861 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -5.6845 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -5.1610 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -6.2620 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -5.9036 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -4.8092 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 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11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 22 87 1 0 22 88 1 0 23 89 1 1 24 90 1 0 24 91 1 0 28 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 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 M END