HMDB0032223 RDKit 3D Diisopentyl thiomalate 45 44 0 0 0 0 0 0 0 0999 V2000 -6.5412 0.7537 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 0.5170 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 0.2908 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 -0.6677 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -0.9781 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 0.1512 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.1679 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -0.8630 -1.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 1.3177 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 1.1441 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 0.8159 1.3874 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.1112 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.5419 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.1950 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -1.1777 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -1.3738 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 -0.1479 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 -0.5628 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 0.9766 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5169 0.2954 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 1.8223 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2674 0.2153 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 1.4366 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5158 0.3549 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -0.6923 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 1.1212 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -0.4912 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.5533 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -1.2006 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -1.8928 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 2.2210 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 1.6297 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 2.1432 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -0.1137 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -2.1760 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.9666 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 -2.1365 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -1.7750 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 0.1774 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 -0.7831 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 0.2728 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 -1.4816 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 1.7827 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 1.4180 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.6340 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 11 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 18 42 1 0 19 43 1 0 19 44 1 0 19 45 1 0 M END