HMDB0060431 RDKit 3D Aflatoxin B1exo-8,9-epoxide-GSH 73 77 0 0 0 0 0 0 0 0999 V2000 -5.4015 4.1338 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 2.8556 -0.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 1.8253 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 2.0708 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 1.0509 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -0.1914 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 -0.4568 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.6770 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 -1.9348 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 -3.1034 1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -0.9567 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8529 0.3240 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 0.5678 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0288 1.1290 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1164 0.4349 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7385 -0.9834 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4981 -1.9620 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -1.0758 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -0.2895 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.0072 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -0.8413 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.2061 -0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4226 -2.7259 0.5141 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -2.7607 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.4687 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -1.8183 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -1.5384 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -0.6475 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -2.1802 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 -1.4483 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8957 -0.0961 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 0.7462 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 0.5321 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0314 -0.0607 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6889 1.7735 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -0.6151 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -1.1736 -2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6299 -0.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 1.4595 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 2.8712 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 3.1693 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 3.8607 0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.2550 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8745 -1.9679 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2213 4.8807 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 4.1381 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 4.4982 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 3.0414 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 1.0219 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9888 2.2029 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1342 0.6682 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9934 0.6635 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -1.4290 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -0.4275 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -2.7955 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -3.2766 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -3.4142 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -0.8902 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 0.1753 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -2.2837 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -3.1918 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -1.4294 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 -2.0582 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -0.1325 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 1.4080 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6409 1.2688 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1519 2.6039 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -2.1168 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 1.1119 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 1.5634 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 4.5191 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -3.2051 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -1.1217 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 6 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 25 36 1 0 36 37 1 0 36 38 2 3 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 22 43 1 0 43 44 1 0 13 3 1 0 43 18 1 0 20 5 1 0 13 7 2 0 16 11 1 0 1 45 1 0 1 46 1 0 1 47 1 0 4 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 18 53 1 0 19 54 1 0 22 55 1 6 24 56 1 0 24 57 1 0 25 58 1 0 28 59 1 0 29 60 1 0 29 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 32 65 1 0 32 66 1 0 35 67 1 0 37 68 1 0 39 69 1 0 39 70 1 0 42 71 1 0 43 72 1 1 44 73 1 0 M END