HMDB0006865 RDKit 3D 3-Methyl-1-hydroxybutyl-ThPP 61 62 0 0 0 0 0 0 0 0999 V2000 -3.7181 -5.2320 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -3.9866 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -3.2379 1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -2.1109 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -1.7073 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -0.5140 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.1849 -0.7321 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.3559 1.1095 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 1.5468 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.6994 2.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 2.8692 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.9459 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 4.1589 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 5.2952 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 1.6683 0.5584 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 0.6788 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 0.6500 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -0.5434 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.5352 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 -1.8613 0.4338 P 0 0 0 0 0 5 0 0 0 0 0 0 4.5546 -3.1345 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 -1.6788 2.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -2.0771 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 -0.6664 0.1788 P 0 0 0 0 0 5 0 0 0 0 0 0 7.8606 -0.4547 1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 0.6161 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3459 -0.8127 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -0.0496 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -1.0779 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -2.4805 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -2.1641 -2.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -3.6137 -0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -5.2821 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 -6.0950 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -5.2060 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -1.5150 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 0.1793 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.7070 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 0.7312 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 1.5344 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 3.1449 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 2.8368 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 3.7292 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 3.9470 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 5.2404 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 3.5723 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 6.0640 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 5.3526 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 5.2723 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 0.6831 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 1.5571 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -1.4643 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -0.5470 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.3508 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 1.4609 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3539 -0.5959 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -0.7818 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -1.1315 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -2.0192 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 -1.7613 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -2.3327 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 8 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 16 28 2 0 28 29 1 0 5 30 1 0 30 31 1 0 30 32 2 0 32 2 1 0 28 7 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 6 37 1 0 6 38 1 0 9 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 22 54 1 0 26 55 1 0 27 56 1 0 29 57 1 0 29 58 1 0 29 59 1 0 31 60 1 0 31 61 1 0 M CHG 1 7 1 M END