HMDB0250853 RDKit 3D Dansylsarcosine 40 41 0 0 0 0 0 0 0 0999 V2000 -4.8195 -0.8547 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 0.4009 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 1.4865 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.6916 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 1.6214 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 1.9134 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.2620 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 0.3493 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -0.3220 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.0067 0.9328 S 0 0 0 0 0 6 0 0 0 0 0 0 2.4806 1.5002 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -0.4443 2.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 -0.8893 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -0.6363 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -1.2924 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -0.3593 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.7290 1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7341 0.8583 0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -1.2344 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -1.5228 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.8610 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 0.0625 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -1.2454 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.5964 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 -0.7301 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 2.4764 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 1.4026 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 1.4154 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 2.1125 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.6260 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 1.4879 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -0.0126 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -1.6089 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -0.0865 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -2.2864 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.5462 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 1.6839 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -1.7721 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -2.2527 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -1.0746 -1.4093 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 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 9 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 4 1 0 22 8 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 5 29 1 0 6 30 1 0 7 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 M END