HMDB0255910 RDKit 3D Octocrylene 54 55 0 0 0 0 0 0 0 0999 V2000 6.3860 1.6295 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 1.1806 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 0.8095 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -0.3030 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -0.7980 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -1.2960 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -2.4699 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.2549 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 0.1435 1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.1609 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 0.3221 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.0046 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -0.1842 2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -0.3100 3.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 0.0329 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -0.1597 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -1.1678 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 -1.2700 2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6940 -0.3896 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4167 0.6189 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 0.7158 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.3230 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.4589 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 1.6543 -2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.7148 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -0.4350 -3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -0.6227 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 1.8120 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 2.5342 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 0.8303 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.3998 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 2.0663 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 1.7370 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 0.4301 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -1.1345 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.0192 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -1.7022 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.7907 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -0.5602 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -2.9591 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -2.0306 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -3.2318 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 1.2252 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 0.4144 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -1.8763 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 -2.0659 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 -0.5149 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 1.3050 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.5098 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 2.2330 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 2.5588 -3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 0.8940 -4.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -1.1979 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -1.5138 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 3 0 12 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 15 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 21 16 1 0 27 22 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 0 8 44 1 0 17 45 1 0 18 46 1 0 19 47 1 0 20 48 1 0 21 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 26 53 1 0 27 54 1 0 M END