HMDB0061482 RDKit 3D PE(DiMe(11,5)/DiMe(13,5)) 153154 0 0 0 0 0 0 0 0999 V2000 0.2876 0.5670 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -0.8113 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -1.9889 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -2.3690 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -1.7871 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.4112 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 0.0564 -0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.3272 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 2.2238 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 1.5867 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.8787 -3.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 1.5683 -4.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 2.0959 -3.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 2.7664 -4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 3.2468 -3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 3.9331 -4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 4.4043 -3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 5.3816 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 5.8399 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 6.8030 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 6.3499 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 5.2124 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 7.1174 1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 6.7238 2.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0854 6.6171 3.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 5.7083 3.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 4.3527 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 3.9103 3.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 3.4066 3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 2.0512 3.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 0.9496 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -0.3154 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -1.5280 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.7578 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -3.9669 2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -5.2046 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -5.0344 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -6.2442 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -7.4598 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -8.4892 1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -9.4048 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -10.6914 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -11.8297 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -12.3187 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -11.5100 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -11.1375 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -8.8750 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -9.4593 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 -7.6509 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -6.7165 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 7.5626 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 7.4675 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 8.3957 1.6454 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6524 9.8401 1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 7.9095 3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 8.1922 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 9.4065 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 9.1567 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 8.3685 -2.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 1.7626 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 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51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 8 60 2 0 60 61 1 0 60 62 1 0 62 63 1 0 62 6 2 0 49 39 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 46132 1 0 48133 1 0 48134 1 0 48135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 55141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 59146 1 0 59147 1 0 61148 1 0 61149 1 0 61150 1 0 63151 1 0 63152 1 0 63153 1 0 M END