HMDB0000391 RDKit 3D 7-Ketodeoxycholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 3.4817 -2.1324 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -0.7772 0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9125 -0.2976 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 0.9609 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 1.0821 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 0.1400 -1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 2.2362 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.0703 0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7454 1.3678 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 1.7424 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 0.8951 -0.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 0.7821 -0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6532 2.0058 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 3.1056 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 1.8101 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 0.8259 -0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1864 0.6613 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -0.0764 0.9856 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6043 0.7755 2.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 -1.1301 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -1.5737 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -0.4812 -0.7219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8595 -0.8905 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -0.3893 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8533 -1.6289 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.3276 0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0184 -0.5679 1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.4349 -0.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3172 -0.8488 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -2.0001 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -2.8520 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -2.5425 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.0261 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -0.3111 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 -1.1180 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 0.9591 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 1.9009 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 3.1042 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.2685 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 1.1721 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 2.2275 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 1.4853 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 2.8187 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 1.2542 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.8190 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 1.5387 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 2.7822 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 1.3150 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 1.6894 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 0.1821 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4020 -0.6248 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 1.7183 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 -0.7657 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -2.0081 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -2.5366 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -1.6742 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -1.6487 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -1.2323 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 0.0410 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.1568 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -2.4581 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.9900 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -2.2790 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -1.0675 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 -0.5181 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.4196 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.9518 -1.7000 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 1 0 5 6 2 0 5 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 8 1 0 28 11 1 0 24 12 1 0 22 16 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 1 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 6 15 46 1 0 15 47 1 0 16 48 1 6 17 49 1 0 17 50 1 0 18 51 1 6 19 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 24 60 1 1 25 61 1 0 25 62 1 0 26 63 1 1 27 64 1 0 29 65 1 0 29 66 1 0 29 67 1 0 M END