HMDB0116427 RDKit 3D DG(9D3/13M5/0:0) 125126 0 0 0 0 0 0 0 0999 V2000 -14.6654 3.9640 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6705 2.8609 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5348 2.1345 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2305 1.4645 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8888 0.3913 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5613 -0.1582 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3794 -1.1808 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0197 -1.3519 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3572 -2.3443 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4338 -0.4316 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9153 -0.3289 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4031 0.4820 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9828 0.7382 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 1.4106 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 0.9212 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -0.3157 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 -1.5689 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -2.7524 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -2.4882 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -3.6514 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -4.0509 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -2.9755 2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -2.4202 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.6325 2.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -2.6237 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -1.9927 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5381 -3.0047 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.7540 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -0.9576 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -0.2794 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 0.4631 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.5460 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 1.1701 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.3484 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 -0.4875 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 0.2524 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 1.2750 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 0.7464 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 -0.2898 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9467 -0.8582 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9491 0.2154 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8990 0.5635 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6269 1.5495 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7609 2.1638 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1011 1.7405 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1518 2.4688 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 1.9076 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6272 2.9547 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0805 1.0385 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 1.0480 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3730 0.2281 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8361 3.8716 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1351 4.9680 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2327 4.0826 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6754 2.1935 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6920 3.3422 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3811 1.4155 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6582 2.9002 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3773 2.1451 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2763 0.9602 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6362 -0.4041 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6800 0.9018 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1893 -1.6924 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4279 -2.0991 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7944 -3.3653 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2841 -2.4516 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5286 -1.3898 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7460 0.0731 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0190 1.4503 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8396 -0.0165 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 -0.0920 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 1.5252 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 1.8245 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.4255 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8124 0.7882 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 1.7826 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.4014 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -0.1271 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9381 -1.6149 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6142 -1.8628 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -2.9159 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 -3.6367 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -2.2852 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -1.5680 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -4.4980 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -3.4021 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -4.8456 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -4.5920 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -3.3965 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.0957 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -1.4242 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -2.5252 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -3.6692 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -4.6025 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.2882 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -1.5200 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 2.0033 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 1.7086 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -0.3475 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 1.0278 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -1.1822 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 -1.1604 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 -0.5167 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 0.7703 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 1.6848 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 2.0976 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 1.6630 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8263 0.3575 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 0.1797 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 -1.1055 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7592 -1.4002 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3363 -1.5726 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6123 3.2487 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7348 1.8712 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2826 0.6594 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2342 1.9507 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6865 3.3549 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5105 1.8163 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 2.8908 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7330 3.5061 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1686 3.7301 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1772 2.5819 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7476 0.0769 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0091 1.1991 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5853 1.8906 -2.4104 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 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 10 51 1 0 51 6 1 0 49 41 2 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 7 63 1 0 9 64 1 0 9 65 1 0 9 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 1 27 92 1 0 27 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 50123 1 0 50124 1 0 50125 1 0 M END