HMDB0284744 RDKit 3D PE(DiMe(11,3)/PGD1) 137138 0 0 0 0 0 0 0 0999 V2000 15.7649 -1.1415 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7266 -0.1356 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3754 -0.7349 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2547 0.1595 2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2899 1.4940 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1661 1.3655 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2108 2.6732 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8956 0.7345 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7456 1.2915 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4019 0.8097 -0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7529 1.7674 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 2.8610 -1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 1.1825 -2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 -0.0437 -2.8249 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3858 -0.9669 -3.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -0.5004 -1.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0294 -1.0744 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -2.3863 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -2.8716 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -1.9258 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -2.4246 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -2.6051 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -1.3387 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -0.8735 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.6209 0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 0.5603 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0795 0.5892 2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.3963 2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.7252 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -1.7133 1.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -0.8188 2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 0.4858 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 0.4364 2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -0.6614 3.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -0.7497 3.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4447 -0.9045 2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6122 0.1937 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6907 -0.1762 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8473 0.9360 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8253 0.7201 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1867 0.4566 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1561 1.3605 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2348 0.8286 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4995 1.5922 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5206 1.2871 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9312 1.7075 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0186 -0.5123 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0005 -1.4895 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7224 -0.7278 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0560 -2.0601 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 1.7282 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.5593 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 2.8380 -0.7276 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3849 3.7808 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 3.6941 -1.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.3529 -1.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 1.0419 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 0.6975 -3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -0.6795 -3.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6807 -0.6066 1.1171 H 0 0 0 0 0 0 0 0 0 0 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27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 43 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 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 16 10 1 0 49 41 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 6 7 72 1 0 8 73 1 0 9 74 1 0 10 75 1 1 13 76 1 0 13 77 1 0 14 78 1 1 15 79 1 0 16 80 1 1 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 26 93 1 1 27 94 1 0 27 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 48123 1 0 48124 1 0 48125 1 0 50126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 55131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 59136 1 0 59137 1 0 M END