HMDB0014565 RDKit 3D Spironolactone 61 65 0 0 0 0 0 0 0 0999 V2000 -3.4835 3.2364 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 2.0852 2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.8570 3.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 1.0180 1.8499 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.5144 0.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3963 1.3439 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -0.0748 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 -0.2919 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 -1.6346 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 -1.7918 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -2.7871 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -2.3348 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.1685 -0.7554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8229 -1.6459 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -0.8463 -0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5799 -1.5919 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -1.3447 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.1049 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3439 0.6925 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 0.7530 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6248 2.1202 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 1.8593 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 0.4937 0.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8970 -0.4737 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 -1.3138 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -0.3715 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -0.4766 -0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 0.7069 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.6267 -0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6559 3.5545 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 2.9179 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 4.0806 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 2.5559 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 2.0468 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 1.4601 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 0.5379 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 -3.2151 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -3.6237 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -1.9681 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -3.1627 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 -1.6931 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -2.6432 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.9185 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.1405 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 -2.6996 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -1.3252 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.7751 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.9035 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.6592 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.8937 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.0041 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 0.2206 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 2.5666 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 2.8088 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.7574 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 2.6486 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 0.1117 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -1.0525 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -2.2453 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -1.5860 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.8635 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 20 29 1 0 29 5 1 0 13 7 1 0 29 15 1 0 23 18 1 0 23 28 1 6 1 30 1 0 1 31 1 0 1 32 1 0 5 33 1 1 6 34 1 0 6 35 1 0 8 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 14 41 1 0 14 42 1 0 14 43 1 0 15 44 1 1 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 1 21 53 1 0 21 54 1 0 22 55 1 0 22 56 1 0 24 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 29 61 1 6 M END