HMDB0013232 RDKit 3D Etiocholanolone sulfate 55 58 0 0 0 0 0 0 0 0999 V2000 -3.3848 1.7506 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.3695 0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9592 -0.6881 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.6156 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -0.6848 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 0.1455 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 1.5802 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 1.4504 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 0.9175 0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6805 1.1385 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 0.0496 -0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6058 0.6280 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.3332 -0.2819 S 0 0 0 0 0 6 0 0 0 0 0 0 6.9631 -0.2999 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 1.6325 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -0.6750 1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.9839 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -1.3801 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -0.5018 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1840 -0.9276 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 0.1970 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -1.0326 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -1.0414 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 0.0502 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 0.5972 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 2.5134 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 1.8770 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 1.9505 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -0.7153 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -1.6798 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 0.2911 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -1.5627 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.7639 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.2834 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 2.1074 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 2.0678 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 2.4240 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 0.7570 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 1.5135 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 2.1196 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 1.3478 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.4722 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5407 -0.2674 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -0.6522 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -1.9032 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -2.4197 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.4714 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -2.0222 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.6224 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -0.4465 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 1.0520 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -1.9590 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -0.9474 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -1.9909 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -0.8505 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 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 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 21 2 1 0 24 2 1 0 19 5 1 0 19 9 1 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 9 39 1 1 10 40 1 0 10 41 1 0 11 42 1 1 16 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 20 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 22 52 1 0 22 53 1 0 23 54 1 0 23 55 1 0 M END