HMDB0038440 RDKit 3D 1-Isothiocyanato-7-(methylthio)heptane 29 28 0 0 0 0 0 0 0 0999 V2000 -2.5520 1.5861 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.2702 -0.0081 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 -1.2268 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -1.9811 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -1.2483 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 -0.9348 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -0.1821 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 0.0622 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 0.8014 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.0967 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 2.9177 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 4.1423 -0.2465 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 1.6743 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 1.5303 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 2.5932 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -1.8931 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.1110 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -2.3180 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.9618 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -1.8903 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -0.3314 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.3869 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 -1.8716 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.8754 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 0.7240 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -0.9331 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 0.5817 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 0.1774 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.9879 -1.6658 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 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 2 0 1 13 1 0 1 14 1 0 1 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 M END