HMDB0249827 RDKit 3D Cesamet 63 65 0 0 0 0 0 0 0 0999 V2000 8.0647 0.9983 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 -0.4127 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -0.5588 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -0.1144 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.3475 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 0.0435 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -0.2529 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 0.5559 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -1.7434 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.0390 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.6215 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 0.8600 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 1.4554 -2.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.5131 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -0.0715 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -0.3046 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -0.4083 1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 0.4828 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -0.0753 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 1.7955 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 0.6636 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 -0.3964 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -1.7454 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -1.5999 -2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 -2.5625 -2.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -0.2959 -2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 0.7231 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8635 1.4368 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 1.6948 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4806 0.9990 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4760 -0.7480 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8535 -1.1094 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 -1.5937 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 0.0787 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -0.7005 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 0.9478 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.3197 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -1.4133 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 1.1288 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -0.5903 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 0.1130 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 1.5577 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 0.6860 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -2.1126 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -1.9138 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -2.2701 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 0.8930 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 1.7178 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.7749 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 0.5377 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 0.1357 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -1.1479 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 2.4553 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 1.5434 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.2776 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 1.6238 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6360 -0.3834 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.1087 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0215 -2.4991 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.9910 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -0.4893 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 0.1206 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 1.7168 -1.9022 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 7 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 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 16 10 1 0 27 21 1 0 27 14 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 9 46 1 0 11 47 1 0 13 48 1 0 16 49 1 0 19 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 26 61 1 0 26 62 1 0 27 63 1 0 M END