HMDB0260422 RDKit 3D Nitro (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoy... 68 69 0 0 0 0 0 0 0 0999 V2000 -5.1538 4.1309 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 3.4557 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 1.9675 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 1.4211 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 1.2551 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 1.9577 0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 -0.0971 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -0.6534 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.0993 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -2.3141 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -3.3729 2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -2.7734 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -2.6027 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -3.0278 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -2.5753 -2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -1.6027 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -0.1824 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -1.8544 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -1.0489 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -1.2483 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -0.3925 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 0.9335 1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -0.8773 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -0.1206 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -0.7810 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 1.3032 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 1.9211 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 1.9537 1.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 2.4352 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 2.9764 -0.4614 N 0 0 0 0 0 4 0 0 0 0 0 0 8.6072 3.8538 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7606 2.5954 -1.0704 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.2398 -1.8899 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 4.2033 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 5.1868 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 3.5946 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 3.7201 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 3.7435 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 1.8310 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 1.9481 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 1.6405 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.3469 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 0.1337 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.2136 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -0.2494 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -2.1350 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -4.2127 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -3.2666 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -3.7303 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -2.8657 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -1.7871 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 0.5514 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -0.2244 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 0.1883 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -2.9327 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 0.0229 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -1.4309 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -1.0912 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -2.3265 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -0.5166 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 1.2419 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.9236 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -1.0027 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -0.1349 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -1.7339 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.9390 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 1.3962 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -2.5567 1.2156 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 3 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 10 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 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 18 33 1 0 33 8 1 0 33 13 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 4 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 10 46 1 0 11 47 1 0 12 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 33 68 1 0 M CHG 2 30 1 32 -1 M END