HMDB0060050 RDKit 3D 7-HDoHE 57 56 0 0 0 0 0 0 0 0999 V2000 7.6197 2.3740 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 2.4834 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 1.3557 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 0.5222 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 0.6898 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 0.9213 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 0.1368 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.0567 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -2.2811 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -3.0745 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -2.8713 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -2.5994 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -2.4320 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -2.4698 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.2861 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 -2.0503 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -2.3609 2.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -0.6123 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 0.2846 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 1.2922 2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 1.6632 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 3.0706 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 3.3184 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 4.4751 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 2.3380 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 1.6116 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 3.3273 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 2.1545 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 3.3785 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 2.8231 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 1.1749 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -0.2852 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 1.3662 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -0.3298 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.7785 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.3786 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -0.8267 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -1.2848 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -2.4920 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -3.9681 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -3.8833 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -2.2243 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -2.5277 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -2.2348 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -2.6222 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -2.3231 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -2.6714 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -2.5331 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -0.6608 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -0.2566 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 0.0908 3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 1.9015 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.6762 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.0309 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 3.3371 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 3.7933 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 1.7651 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 9 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 12 43 1 0 13 44 1 0 14 45 1 0 15 46 1 0 16 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 22 55 1 0 22 56 1 0 25 57 1 0 M END