HMDB0031930 RDKit 3D Benzosimuline 42 45 0 0 0 0 0 0 0 0999 V2000 4.0079 3.1448 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 1.8602 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.7076 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -0.4768 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -0.5615 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 0.6305 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 1.8299 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 0.5385 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 -0.7083 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 -0.7782 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -2.0201 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 -2.1296 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -0.9842 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.2428 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.3730 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 1.5609 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 2.7330 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 1.6711 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 2.7986 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -1.8368 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -1.8852 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -2.7950 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -2.5336 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 3.9221 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 3.1162 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 3.4372 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 0.7196 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -1.4360 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.7692 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.9045 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 -3.1162 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 -1.0844 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 1.1245 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 3.6766 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 2.7457 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 2.7178 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -3.4590 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -3.4157 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -2.2324 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -3.5186 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -1.9031 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.5407 1.8678 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 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 7 2 1 0 18 8 1 0 21 5 1 0 15 10 1 0 1 24 1 0 1 25 1 0 1 26 1 0 3 27 1 0 4 28 1 0 7 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 14 33 1 0 17 34 1 0 17 35 1 0 17 36 1 0 22 37 1 0 22 38 1 0 22 39 1 0 23 40 1 0 23 41 1 0 23 42 1 0 M END