HMDB0247480 RDKit 3D Tetramethylrhodamine isothiocyanate 53 56 0 0 0 0 0 0 0 0999 V2000 -3.3709 -4.8606 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -3.5143 -0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 -3.2795 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -2.4344 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -1.1217 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -0.0644 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -0.2894 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 0.7582 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 2.1278 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 2.9000 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 4.2038 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 5.0070 1.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 5.0854 2.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 4.7976 4.4379 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 4.7538 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 4.0205 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 2.7107 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 1.9552 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 2.4384 -3.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 0.6454 -2.4677 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0674 0.4466 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 1.4291 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 1.1121 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -0.1941 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -0.5008 0.8073 N 0 0 0 0 0 4 0 0 0 0 0 0 5.3865 -1.8806 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.5459 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -1.1922 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -0.9611 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -1.8677 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -1.5857 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.6146 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -4.9172 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -5.6147 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -5.0861 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 -2.4469 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -3.0345 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 -4.1750 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -0.9348 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 0.9496 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 2.4619 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 5.7835 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 4.4325 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.4656 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 1.9107 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 -2.4717 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -2.4061 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -2.0080 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 1.2402 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 1.0633 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 0.0920 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -2.2179 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -3.6632 -0.0857 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 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 2 0 11 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 8 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 32 4 1 0 31 7 1 0 17 9 1 0 29 21 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 5 39 1 0 6 40 1 0 10 41 1 0 15 42 1 0 16 43 1 0 22 44 1 0 23 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 27 49 1 0 27 50 1 0 27 51 1 0 28 52 1 0 32 53 1 0 M CHG 2 20 -1 25 1 M END