HMDB0253575 RDKit 3D Isopropyl-beta-D-thiogalactopyranoside 33 33 0 0 0 0 0 0 0 0999 V2000 3.6389 1.2631 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 1.1074 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.3264 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.4711 0.2090 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 0.1255 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 0.5125 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 0.6151 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.8252 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 2.1150 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -0.6290 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 -1.1296 -1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.6739 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -1.6467 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -1.1155 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -0.7212 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 1.9538 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.7113 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.2722 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.7583 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -0.6356 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 -0.9461 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -0.4049 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -0.1738 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.5069 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.1497 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 0.5120 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 2.7347 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -0.4889 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.9055 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -2.6694 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -2.5345 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -1.8836 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 0.2508 -1.4915 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 1 0 8 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 5 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 3 22 1 0 5 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 10 28 1 0 11 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 15 33 1 0 M END