HMDB0060471 RDKit 3D Dhurrin 39 40 0 0 0 0 0 0 0 0999 V2000 2.5772 -0.1863 3.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.2485 2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -0.3249 1.1777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5933 0.6964 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.1384 0.7021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1649 0.4973 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -0.4095 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5701 -0.3550 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 0.8989 -2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.1577 0.1112 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 -0.9271 -0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -0.4728 1.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8120 -0.3875 2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 0.4855 1.7721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1458 0.3039 3.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -0.2525 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.9441 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 1.0315 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -0.0989 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.0070 -2.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.2962 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -1.3943 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -1.3150 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -0.9902 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -1.4295 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -1.1689 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -0.5454 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 1.4640 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 0.9241 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 -0.7409 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -1.4883 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -1.2831 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 1.5062 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -0.3751 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 1.8404 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 1.9881 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 -0.1007 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.1858 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.3699 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 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 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 14 5 1 0 22 16 1 0 3 23 1 1 5 24 1 6 7 25 1 1 8 26 1 0 8 27 1 0 9 28 1 0 10 29 1 1 11 30 1 0 12 31 1 6 13 32 1 0 14 33 1 1 15 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 21 38 1 0 22 39 1 0 M END