HMDB0113816 RDKit 3D PE-NMe(9D3/9D3) 126127 0 0 0 0 0 0 0 0999 V2000 11.4581 -4.3613 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4367 -3.9501 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -3.4014 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9114 -2.2036 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6205 -2.0796 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2791 -0.8479 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 -0.3695 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 0.4322 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -0.3698 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 0.5502 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -0.1667 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -1.3534 2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.2113 2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.2872 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -0.2956 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -1.1917 4.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 0.6305 2.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.4840 2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.5107 2.1001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 2.8632 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 3.8675 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 5.3687 2.0470 P 0 0 0 0 0 5 0 0 0 0 0 0 1.8925 5.4798 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 5.5202 3.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 6.5774 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 6.2059 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 7.2981 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 8.5023 -0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 9.0072 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 1.2621 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 0.8625 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 0.6720 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 0.6394 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -0.8786 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -1.6732 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -1.4551 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 -1.7339 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -0.9683 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1869 -1.4347 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7116 -1.2226 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1402 -1.7005 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2233 -0.9822 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3123 -1.7331 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6924 -1.2105 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1547 -1.0905 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1572 -2.3690 -3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8763 -3.0427 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6833 -4.2817 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4831 -3.0240 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6286 -4.2536 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4432 -0.1290 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5665 1.3150 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5189 -0.9714 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9691 -0.6609 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0346 -4.4648 -4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0017 -5.3423 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6466 -3.6148 -3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0418 -4.8129 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1401 -3.1724 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4412 -3.1346 -0.3033 H 0 0 0 0 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1 0 18 79 1 0 19 80 1 6 20 81 1 0 20 82 1 0 24 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 48115 1 0 48116 1 0 48117 1 0 50118 1 0 50119 1 0 50120 1 0 52121 1 0 52122 1 0 52123 1 0 54124 1 0 54125 1 0 54126 1 0 M END