HMDB0302353 RDKit 3D Orgothionenine 30 30 0 0 0 0 0 0 0 0999 V2000 -2.5824 -0.8777 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.3629 0.1760 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2674 1.3601 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 0.7847 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 0.1404 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -0.6878 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -0.8161 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.8275 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.6359 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -0.5332 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 0.1688 -0.4360 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -0.0495 -0.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.4184 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 1.5232 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 2.6395 0.0679 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6746 -0.7398 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -1.6222 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -1.1923 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 0.9982 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 2.2945 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 1.6278 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.0304 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 1.7341 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 0.9701 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -0.4037 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.2918 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -1.7274 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -2.6479 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -2.1938 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 1.1934 0.5241 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 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 12 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 28 1 0 9 29 1 0 11 30 1 0 M CHG 2 2 1 15 -1 M END