HMDB0031773 RDKit 3D Phytocassane E 51 53 0 0 0 0 0 0 0 0999 V2000 5.1501 1.2458 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 1.2321 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 0.4893 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.5174 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -0.2522 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.3722 2.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.8391 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.1061 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.3677 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 1.6428 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 0.4918 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 0.7825 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.3934 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 1.7249 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -0.5184 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 -0.5803 0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -1.6239 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -1.9197 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -3.0838 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.7878 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -1.0043 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -0.3589 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -1.8068 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 0.6767 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 1.8269 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 1.8362 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.1304 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -1.9010 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.5530 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 1.9779 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.7107 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 2.5736 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 1.7264 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 0.3044 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 1.9582 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 2.1656 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.6704 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 1.7134 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 2.7466 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 1.2882 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.4600 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 -2.5463 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -1.9988 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -3.4464 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.4367 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.8291 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -0.1448 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.1963 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -1.9254 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -2.5320 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -1.9703 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 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 12 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 8 22 1 0 22 23 1 0 22 3 1 0 20 7 1 0 20 11 1 0 1 24 1 0 1 25 1 0 2 26 1 0 4 27 1 0 7 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 14 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 19 44 1 0 21 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 23 49 1 0 23 50 1 0 23 51 1 0 M END