HMDB0010358 RDKit 3D 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) 68 72 0 0 0 0 0 0 0 0999 V2000 -0.4459 0.9992 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -0.2936 -0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0212 -0.0775 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 0.3523 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -0.4774 0.1311 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6534 0.1078 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 1.2932 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 1.7321 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 1.0254 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 1.4732 -1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 0.9775 0.0365 S 0 0 0 0 0 6 0 0 0 0 0 0 10.0125 0.6151 -0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0768 2.0603 1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -0.3802 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -0.1763 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.6041 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.8995 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -1.7367 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -0.7747 -1.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3819 -1.3649 -0.9901 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3668 -1.8121 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -1.3895 -1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -0.8845 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7941 0.0928 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -0.2133 0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9799 -0.2319 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -0.5596 0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3257 -0.4343 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4453 -0.6778 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3566 -0.0309 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 0.2374 2.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0341 -0.5691 3.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 1.2824 2.1313 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3211 2.3464 1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.7894 1.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9276 0.2365 2.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.6062 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 0.8458 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 1.5889 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 0.7475 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -0.9872 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 1.4366 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 0.2480 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.4626 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 1.8581 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 2.6707 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8639 -0.1385 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -0.7895 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -2.2559 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -2.6642 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.4168 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -2.7570 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 0.1756 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -2.1701 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -1.3648 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -2.9236 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -2.2929 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.5818 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -1.7244 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -1.2200 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 -1.6245 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9865 -0.7237 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 0.7823 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 -1.4835 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 1.7193 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 1.9861 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.6670 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.5969 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 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 1 0 27 28 1 0 28 29 2 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 20 2 1 0 35 25 1 0 23 2 1 0 19 5 1 0 16 6 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 1 7 45 1 0 8 46 1 0 14 47 1 0 15 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 19 53 1 6 20 54 1 1 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 1 25 60 1 1 27 61 1 1 30 62 1 0 31 63 1 1 32 64 1 0 33 65 1 1 34 66 1 0 35 67 1 6 36 68 1 0 M END