HMDB0061587 RDKit 3D PS(DiMe(9,3)/MonoMe(9,5)) 129130 0 0 0 0 0 0 0 0999 V2000 3.0389 -0.1992 9.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.4428 7.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -0.0897 6.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -1.5459 6.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -2.0963 5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -1.4314 4.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -1.7755 3.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -0.9840 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -1.0032 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.1703 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 0.8467 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 2.2377 1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 2.6404 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 2.3193 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.7958 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 2.3684 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 2.6143 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 2.0886 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 2.3574 -2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 1.9960 -3.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 2.9833 -2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 3.2356 -4.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 2.5359 -4.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 2.9596 -3.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 2.4320 -3.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 1.5737 -4.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 2.8889 -3.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 2.2697 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 0.7768 -3.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.3034 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -1.2228 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.7653 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -3.2394 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.9939 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -5.4531 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -6.2941 -1.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -7.5031 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -8.6800 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -9.5414 -2.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -10.0807 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -7.4401 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -8.4572 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -6.1166 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -5.5912 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 4.7364 -4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 5.1742 -5.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 6.8821 -5.3238 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2720 7.4456 -6.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 7.4770 -4.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 7.2909 -4.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 7.9723 -3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 8.2466 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 9.0444 -4.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 8.9060 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 8.3024 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 10.1342 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -0.5060 3.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -1.2442 8.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.3563 9.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -0.0793 9.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 1.5401 7.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.3065 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 0.0750 7.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 0.5094 6.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -2.1787 7.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.6786 6.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -3.1878 5.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -1.8818 6.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -2.5356 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -1.8861 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -1.0324 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.1182 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 0.8405 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 0.4528 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 2.7707 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 2.7800 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 3.7571 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 2.2604 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 2.9095 3.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 1.2570 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 3.9501 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 9 70 1 0 9 71 1 0 9 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 40114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 49123 1 0 51124 1 0 51125 1 0 52126 1 0 53127 1 0 53128 1 0 56129 1 0 M END