HMDB0012310 RDKit 3D 2-Methyl-1-hydroxybutyl-ThPP 61 62 0 0 0 0 0 0 0 0999 V2000 -3.6807 -4.9158 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -3.8166 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -2.5701 -0.4054 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5947 -2.7281 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -1.3600 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -1.7228 -2.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.1502 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -2.1927 0.2616 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -1.3429 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -1.7158 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -0.9050 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -0.9906 0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.0355 0.0094 P 0 0 0 0 0 5 0 0 0 0 0 0 4.8348 1.0378 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -0.9914 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 0.7511 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 1.5357 -1.8696 P 0 0 0 0 0 5 0 0 0 0 0 0 5.7264 2.9721 -2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 1.5221 -0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 0.6741 -3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.2811 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 0.7192 2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -0.1952 0.9647 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2325 0.9131 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 2.1908 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 3.2139 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 4.4321 1.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 4.7224 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 6.0931 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 3.7690 -1.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 2.5119 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 1.6340 -1.7948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -4.5356 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -5.1711 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 -5.8016 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -4.1082 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -3.6759 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -2.2904 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -3.4301 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -3.0505 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -1.7282 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -0.4858 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.0670 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 -2.7794 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.6030 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -1.3164 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 0.1629 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -1.8633 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 2.4247 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 0.0811 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 0.2643 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 1.5497 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 1.0300 3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 0.9882 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 0.6148 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 3.0804 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 6.8581 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 6.1727 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 6.3011 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 0.9613 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 1.6387 -2.2562 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 3 5 1 0 5 6 1 0 5 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 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 9 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 23 7 2 0 31 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 1 4 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 6 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 15 48 1 0 19 49 1 0 20 50 1 0 22 51 1 0 22 52 1 0 22 53 1 0 24 54 1 0 24 55 1 0 26 56 1 0 29 57 1 0 29 58 1 0 29 59 1 0 32 60 1 0 32 61 1 0 M CHG 1 23 1 M END