HMDB0032000 RDKit 3D Raphanatin 50 52 0 0 0 0 0 0 0 0999 V2000 4.6173 -1.4180 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.0165 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 0.5404 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -0.2529 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -0.1893 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -0.5539 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -0.9449 -0.7215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -1.2932 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -1.2828 -2.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -0.9135 -2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -0.8113 -3.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -0.3940 -3.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -0.2188 -1.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 0.2272 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 0.8865 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 0.6569 -1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7768 1.8869 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 2.0404 -2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 0.5270 0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3532 0.1959 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -0.5118 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4073 0.0294 2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -0.9323 -0.1179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9252 -1.8006 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -0.5337 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 0.8912 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 2.1864 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -2.0302 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -1.8321 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.5714 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.6054 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.0937 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -1.3484 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.1201 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -1.5921 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -0.1958 -3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 1.0148 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -0.1890 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 1.8312 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 2.7682 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 2.9222 -3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 1.4910 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -0.3652 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -1.4068 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 0.6795 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -1.5710 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -2.4438 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 0.4636 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 0.8648 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 2.8451 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 13 25 1 0 2 26 1 0 26 27 1 0 25 6 1 0 25 10 2 0 23 14 1 0 1 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 8 35 1 0 12 36 1 0 14 37 1 0 16 38 1 6 17 39 1 0 17 40 1 0 18 41 1 0 19 42 1 1 20 43 1 0 21 44 1 1 22 45 1 0 23 46 1 1 24 47 1 0 26 48 1 0 26 49 1 0 27 50 1 0 M END