HMDB0254853 RDKit 3D Dansylamidohexamethylamine 51 52 0 0 0 0 0 0 0 0999 V2000 -6.0256 1.1440 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6627 0.9818 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2919 1.8712 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 -0.0068 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -1.0820 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.0794 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -1.9902 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -0.9242 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.8966 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -2.2013 0.6087 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.0385 -2.3810 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -3.4860 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -1.7042 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.5551 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -0.1333 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 0.2272 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.6751 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 -0.4126 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 0.1712 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 1.3243 -0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 0.1657 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 1.1617 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 1.1260 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 0.0721 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 2.2110 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4056 0.5338 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0796 0.7810 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 2.8582 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 2.0185 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 1.3744 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -1.1056 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -2.9234 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 -2.7509 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -1.4171 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 0.2915 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -0.8718 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.0177 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 0.7242 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.6854 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 1.0835 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 0.9496 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 1.5365 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -1.3024 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -0.6704 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9723 -0.5792 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 0.4633 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2483 1.1907 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 2.1515 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 0.2110 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 1.9762 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 1.9015 -0.8297 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 9 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 4 1 0 24 8 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 5 31 1 0 6 32 1 0 7 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 22 50 1 0 23 51 1 0 M END