HMDB0251423 RDKit 3D Dinofenate 46 47 0 0 0 0 0 0 0 0999 V2000 -4.5636 1.3558 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 2.0710 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 1.2248 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 2.0770 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -0.0460 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.2452 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -1.4135 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 -1.5866 2.5027 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.6699 -0.6970 2.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -2.7568 3.1794 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7880 -2.4409 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -2.2528 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -3.3240 0.5495 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.1867 -3.4864 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -4.1907 1.6113 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5033 -1.0743 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.9852 -0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -0.5512 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -0.2401 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -0.4313 -1.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 0.0067 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 1.3447 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 1.8872 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 1.0730 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 1.6383 0.3866 N 0 0 0 0 0 4 0 0 0 0 0 0 7.1395 2.8515 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 0.8562 0.9249 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3804 -0.2594 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.8094 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -2.1895 -0.0010 N 0 0 0 0 0 4 0 0 0 0 0 0 4.9374 -2.9394 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -2.7291 0.2028 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5845 1.6595 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 1.6954 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 0.2586 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 2.4290 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 2.9620 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 1.0656 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 2.1271 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 3.0986 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 1.6815 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 0.5652 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 -3.3794 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 2.0443 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 2.9587 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -0.9036 0.6017 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 16 5 1 0 29 21 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 4 41 1 0 6 42 1 0 11 43 1 0 22 44 1 0 23 45 1 0 28 46 1 0 M CHG 8 8 1 10 -1 13 1 15 -1 25 1 27 -1 30 1 32 -1 M END