@MOLECULE DB07074 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.9228 1.1731 1.6942 O.2 1 noname -0.2584 2 C1 2.8976 1.8868 1.6477 C.2 1 noname 0.0887 3 O2 2.6016 2.7107 2.6754 O.3 1 noname -0.2098 4 C2 2.0624 1.8321 0.5380 C.2 1 noname 0.0098 5 C3 2.9950 2.3682 3.9961 C.3 1 noname 0.0457 6 C4 0.9224 2.6257 0.4863 C.2 1 noname 0.0232 7 C5 2.3672 0.9838 -0.5201 C.2 1 noname 0.0081 8 C6 0.0872 2.5710 -0.6234 C.2 1 noname 0.0109 9 C7 1.5319 0.9290 -1.6298 C.2 1 noname -0.0158 10 N1 -1.0118 3.3361 -0.6732 N.3 1 noname -0.1345 11 C8 0.3920 1.7227 -1.6815 C.2 1 noname 0.0062 12 C9 1.8367 0.0807 -2.6879 C.2 1 noname -0.0352 13 C10 -1.6463 3.6719 0.4583 C.2 1 noname 0.0858 14 C11 -0.4433 1.6680 -2.7912 C.2 1 noname -0.0110 15 C12 1.0015 0.0260 -3.7976 C.2 1 noname -0.0315 16 O3 -1.2129 3.2714 1.5603 O.2 1 noname -0.2772 17 C13 -2.7862 4.4655 0.4067 C.2 1 noname -0.0114 18 C14 -0.1385 0.8196 -3.8493 C.2 1 noname -0.0188 19 C15 -3.4444 4.8138 1.5804 C.2 1 noname 0.0155 20 C16 -3.2681 4.9108 -0.8187 C.2 1 noname -0.0270 21 C17 -0.9557 0.7661 -4.9351 C.2 1 noname -0.0759 22 C18 -4.5844 5.6074 1.5288 C.2 1 noname 0.0035 23 C19 -2.9382 4.3460 2.8675 C.3 1 noname 0.0191 24 C20 -4.4081 5.7045 -0.8704 C.2 1 noname -0.0484 25 N2 -0.6762 -0.0121 -5.9056 N.2 1 noname -0.2745 26 N3 -2.0301 1.5140 -4.9837 N.3 1 noname -0.1373 27 O4 -5.2235 5.9457 2.6687 O.3 1 noname -0.2854 28 C21 -5.0662 6.0528 0.3034 C.2 1 noname -0.0134 29 H1 3.0249 1.2832 4.0964 H 1 noname 0.0536 30 H2 3.9840 2.7792 4.1987 H 1 noname 0.0536 31 H3 2.2781 2.7792 4.7069 H 1 noname 0.0536 32 H4 0.6834 3.2910 1.3161 H 1 noname 0.0648 33 H5 3.2611 0.3614 -0.4796 H 1 noname 0.0637 34 H6 -1.3619 3.6597 -1.5636 H 1 noname 0.1374 35 H7 2.7307 -0.5416 -2.6474 H 1 noname 0.0629 36 H8 -1.3372 2.2903 -2.8317 H 1 noname 0.0637 37 H9 1.2405 -0.6393 -4.6274 H 1 noname 0.0630 38 H10 -2.7520 4.6377 -1.7391 H 1 noname 0.0630 39 H11 -2.9328 3.2561 2.8814 H 1 noname 0.0281 40 H12 -1.9238 4.7164 3.0153 H 1 noname 0.0281 41 H13 -3.5803 4.7164 3.6667 H 1 noname 0.0281 42 H14 -4.7860 6.0537 -1.8313 H 1 noname 0.0623 43 H15 -0.7632 -0.9719 -5.6034 H 1 noname 0.1888 44 H16 -1.9445 2.5202 -5.0025 H 1 noname 0.1257 45 H17 -2.9440 1.0845 -5.0025 H 1 noname 0.1257 46 H18 -5.4860 5.1497 3.1368 H 1 noname 0.2182 47 H19 -5.9602 6.6751 0.2629 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 9 11 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 2 26 21 25 2 27 21 26 1 28 22 27 1 29 22 28 2 30 24 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 10 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 20 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1