HMDB0000774 RDKit 3D Pregnenolone sulfate 59 62 0 0 0 0 0 0 0 0999 V2000 -6.1482 -1.4733 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -1.0070 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 -0.7638 2.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -0.8446 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2740 0.1732 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.9083 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.0767 -0.7368 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5877 0.7409 -0.6505 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0051 0.7546 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 0.6567 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 0.6081 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 0.5108 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 0.0330 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.3485 0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -2.1760 0.2090 S 0 0 0 0 0 6 0 0 0 0 0 0 5.9190 -2.7835 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -3.3021 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -1.1916 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 0.6643 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 0.1606 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 0.6559 0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2874 2.1213 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -0.1044 0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2697 -0.4779 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -1.2455 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.2712 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6696 0.9285 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1349 -2.5458 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -0.8808 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 -1.3123 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -1.7841 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 -0.3390 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 0.8333 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 1.0686 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 1.8874 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -0.8824 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 1.7724 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -0.0893 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 1.6844 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 0.6220 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.4541 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -0.2477 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 0.3166 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -0.9928 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 0.3392 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 1.7471 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 0.5760 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -0.9423 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 2.1399 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 2.6876 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 2.6206 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -1.0367 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -1.0614 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.4784 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -2.0490 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -1.6778 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.7460 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.6098 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 1.2544 1.4670 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 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 13 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 4 1 0 26 7 1 0 23 8 1 0 21 11 1 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 6 5 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 7 36 1 6 8 37 1 1 9 38 1 0 9 39 1 0 10 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 22 49 1 0 22 50 1 0 22 51 1 0 23 52 1 6 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 27 57 1 0 27 58 1 0 27 59 1 0 M END