HMDB0061519 RDKit 3D PE(MonoMe(11,3)/DiMe(9,3)) 126127 0 0 0 0 0 0 0 0999 V2000 1.6025 0.4301 -8.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.3103 -7.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 0.3865 -5.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -0.2641 -4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 0.1019 -3.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -0.7716 -3.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -0.7708 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -1.6519 -4.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 -2.7605 -3.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -3.8930 -3.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -4.7311 -3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -4.0217 -3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -5.0347 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -4.3095 -3.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -3.4528 -2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -2.7203 -2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -1.8159 -3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -1.0169 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -0.1389 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 0.0989 -2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 0.4062 -1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 1.2348 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 0.4729 0.6523 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5825 -0.7621 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -1.4901 1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -2.8880 2.5634 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.9877 -2.6729 2.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -3.2334 4.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -4.2161 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -5.0691 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -6.2549 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -5.8425 -0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 1.3993 1.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 1.9885 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 1.6496 0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 2.9686 2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 3.8524 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 4.8691 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 6.0241 3.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 6.9157 2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 6.4939 2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 6.4740 3.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 5.8003 5.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 4.3700 5.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 3.6102 5.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 2.3630 5.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 1.1836 5.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 0.7468 7.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -0.4545 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.2254 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 1.0071 6.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 3.5235 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 3.7659 6.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.2872 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -0.1959 -9.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.3986 -8.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 0.6890 -7.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.2502 -7.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -1.3388 -7.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 1.4736 -6.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 0.3351 -5.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.9295 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -1.3001 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.2975 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.1540 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -3.1158 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -2.3273 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -4.5547 -2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -3.5003 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -5.3789 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -5.5025 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -3.3859 -4.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -3.5014 -2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -5.5064 -4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -5.7341 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -3.6768 -4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -5.0638 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -4.0849 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -2.6688 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -2.1480 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -3.5062 -2.5046 H 0 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0 0 -0.1849 1.0402 7.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 4.7694 6.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 3.7061 5.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.0033 6.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 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 46 47 1 0 47 48 1 0 48 49 1 0 46 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 8 54 1 0 54 4 1 0 52 44 2 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 5 62 1 0 7 63 1 0 7 64 1 0 7 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 22 86 1 0 22 87 1 0 23 88 1 6 24 89 1 0 24 90 1 0 28 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 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 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 49120 1 0 51121 1 0 51122 1 0 51123 1 0 53124 1 0 53125 1 0 53126 1 0 M END