HMDB0284683 RDKit 3D PE(PGJ2/DiMe(11,3)) 132133 0 0 0 0 0 0 0 0999 V2000 13.1777 4.9814 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3500 6.2046 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 5.9653 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1857 5.1392 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4931 3.7011 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1705 2.9241 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7821 3.0703 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 1.5029 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 0.5190 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 -0.8803 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4089 -1.0197 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5932 -0.6458 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9401 -1.6773 1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 -2.0705 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1877 -1.7176 0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8662 -2.9432 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -2.5234 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 -2.8674 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 -3.6760 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -3.0093 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -1.7975 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -1.2907 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -0.5487 0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -1.6345 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -1.2216 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -1.7976 0.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7074 -3.3306 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -3.7280 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -5.3728 -1.3503 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0375 -5.6452 -2.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -5.9716 -1.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 -6.1633 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -7.4853 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -8.2012 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -9.5574 1.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -1.4043 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.8114 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -0.5819 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -0.4483 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -1.7046 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -1.7195 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 -1.3511 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 -0.0057 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 1.1213 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4201 1.0448 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6631 1.0431 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8568 0.9380 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 0.9352 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4870 2.1307 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4494 2.2202 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7924 3.4417 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8353 3.8016 -2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2093 3.6924 -3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1681 4.6023 -2.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0643 4.1784 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4618 5.6008 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8709 3.3416 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0308 3.6374 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4245 4.6176 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7422 4.1865 -0.3506 H 0 0 0 0 0 0 0 0 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1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 2 0 55 56 1 0 55 57 1 0 57 58 1 0 15 10 1 0 57 49 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 6 7 71 1 0 8 72 1 0 9 73 1 0 10 74 1 6 13 75 1 0 14 76 1 0 15 77 1 1 16 78 1 0 16 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 1 27 91 1 0 27 92 1 0 31 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 52120 1 0 52121 1 0 53122 1 0 53123 1 0 54124 1 0 54125 1 0 54126 1 0 56127 1 0 56128 1 0 56129 1 0 58130 1 0 58131 1 0 58132 1 0 M END