HMDB0055986 RDKit 3D DG(15:0/0:0/24:0) 129128 0 0 0 0 0 0 0 0999 V2000 -16.6391 2.2024 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8675 1.0330 -2.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4013 1.4132 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8138 1.7920 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8861 0.6961 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1615 -0.5656 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2940 -1.5769 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8628 -1.3132 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5237 -0.9974 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7437 0.1787 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2967 0.6464 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4674 -0.2847 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1897 -0.7090 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 0.4180 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 -0.2077 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 0.7996 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 1.6037 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.8429 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 0.0212 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.8526 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 0.1358 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -0.6564 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -1.8227 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -2.5562 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -3.3334 -1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -2.3561 0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -2.9771 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.5239 1.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1616 -3.0214 2.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -1.0424 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 -0.4165 0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -0.1253 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -0.4606 -1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 0.5948 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 1.5069 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 0.9007 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0925 -0.1898 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1658 0.2561 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -0.8824 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7704 -1.4154 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5634 -0.4154 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7373 0.1288 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4297 1.1124 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5369 1.9302 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7249 1.2489 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5293 0.5348 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8893 -0.1070 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1863 3.1743 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7155 2.1530 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6963 2.1630 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2223 0.7832 -3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9830 0.1732 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7883 0.6133 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3200 2.3149 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7942 2.1743 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4229 2.6446 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4630 1.0775 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9496 0.4811 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1980 -0.4415 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8090 -0.9959 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4149 -1.8598 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8597 -2.5356 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5717 -0.5513 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1787 -2.2500 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9080 -1.9703 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5859 -1.0285 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3278 1.0641 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8131 0.2292 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0471 1.1292 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5694 1.5497 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0288 -1.1993 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2463 0.2393 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3750 -1.2808 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6526 -1.3979 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 1.1199 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8630 0.9415 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 -0.7893 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -0.8995 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 0.3729 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 1.5126 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 2.1642 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 2.3896 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.1716 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 1.5814 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -0.4536 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -0.8002 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 1.3787 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 1.7055 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -0.5430 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 0.8998 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -1.1139 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -0.0229 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -1.5404 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -2.5354 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -2.9177 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -4.0969 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -3.0532 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -2.6432 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.5790 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 -0.8103 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 1.1915 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -0.2157 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 2.2946 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 2.0791 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8003 1.7490 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 0.6501 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -0.4876 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -1.1233 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6582 1.1425 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 0.5433 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8556 -0.5339 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5177 -1.6932 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 -1.9031 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4784 -2.2225 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 -0.9491 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9638 0.4035 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4684 0.4038 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4549 -0.7682 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7002 0.5367 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5962 1.8088 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8281 2.6765 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1091 2.6423 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1378 0.5125 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5393 2.0315 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3974 1.2865 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7398 -0.1673 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5802 0.7288 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7340 -0.5962 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1916 -0.8056 -1.0822 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 1 0 7 8 1 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 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 46 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 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 23 93 1 0 23 94 1 0 27 95 1 0 27 96 1 0 28 97 1 6 29 98 1 0 30 99 1 0 30100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END