HMDB0094650 RDKit 3D 5alpha-Pregnan-3beta,20alpha-diol disulfate 67 70 0 0 0 0 0 0 0 0999 V2000 -5.4906 0.4681 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 -0.2134 0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9284 0.5676 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8936 -0.0135 2.6000 S 0 0 0 0 0 6 0 0 0 0 0 0 -7.3404 0.4024 2.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -1.4970 2.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 0.6968 4.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -0.8254 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5302 -1.8866 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -1.6694 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -1.0065 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0951 -0.4351 -0.9665 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7803 -1.4190 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.6759 -1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -0.5008 -0.6526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1419 0.0505 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 0.0444 0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9061 0.9536 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 0.2207 0.6542 S 0 0 0 0 0 6 0 0 0 0 0 0 7.4218 -1.1628 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7721 0.2088 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 1.1177 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.4470 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 0.0147 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.2990 0.3169 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1515 1.8058 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.0712 0.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 0.9618 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 0.5236 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 0.0496 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5172 1.1502 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 0.4050 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 0.1025 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 1.5508 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -1.0699 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 1.6937 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -1.4190 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.7415 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -2.9121 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -1.1350 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -2.6681 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 -1.7465 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 0.4919 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -1.6587 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -2.3154 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.3279 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 0.2657 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -1.5373 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 -0.6521 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 1.0284 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 -0.9649 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 1.9553 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.0560 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 1.5452 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 0.5723 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -1.0877 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 2.1356 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 2.0454 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 2.3336 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.0001 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 1.9495 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.1525 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 1.3686 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.3696 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.7518 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 1.8830 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 0.8256 -2.1842 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 4 5 2 0 4 6 2 0 4 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 17 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 8 1 0 30 11 1 0 27 12 1 0 25 15 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 1 7 36 1 0 8 37 1 1 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 1 12 43 1 6 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 1 16 49 1 0 16 50 1 0 17 51 1 1 22 52 1 0 23 53 1 0 23 54 1 0 24 55 1 0 24 56 1 0 26 57 1 0 26 58 1 0 26 59 1 0 27 60 1 1 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 31 65 1 0 31 66 1 0 31 67 1 0 M END