@MOLECULE 50315439 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.5343 -1.6139 -0.3243 O.2 1 noname -0.2792 2 C1 1.0749 -0.4543 -0.4071 C.2 1 noname 0.1083 3 C2 0.0360 0.2142 0.3682 C.2 1 noname 0.0287 4 C3 1.4135 0.6358 -1.3038 C.2 1 noname 0.0604 5 C4 -0.7257 -0.2544 1.4803 C.2 1 noname 0.0574 6 C5 -0.1891 1.4793 -0.2120 C.2 1 noname 0.0608 7 O2 0.5261 1.6411 -1.3448 O.3 1 noname -0.1810 8 C6 2.5837 0.7061 -1.9653 C.2 1 noname 0.0293 9 O3 -0.5133 -1.4751 2.0163 O.3 1 noname -0.2747 10 C7 -1.7249 0.6278 2.0022 C.2 1 noname 0.0003 11 C8 -1.1478 2.3832 0.3381 C.2 1 noname 0.0030 12 C9 3.1523 1.7883 -2.6133 C.2 1 noname -0.0183 13 C10 -1.9175 1.9342 1.4490 C.2 1 noname 0.0353 14 C11 4.1036 1.7051 -3.6337 C.2 1 noname -0.0775 15 C12 3.0260 3.1497 -2.3310 C.2 1 noname -0.0163 16 O4 -2.8439 2.7540 1.9895 O.3 1 noname -0.2805 17 N1 4.5412 2.9453 -3.9744 N.3 1 noname -0.0574 18 C13 4.5401 0.5215 -4.2172 C.2 1 noname -0.0335 19 C14 3.9330 3.8349 -3.1805 C.2 1 noname -0.0898 20 C15 2.2328 3.8810 -1.3916 C.2 1 noname -0.0026 21 C16 5.4935 0.5553 -5.2281 C.2 1 noname -0.0436 22 C17 4.0231 -0.6960 -3.7898 C.2 1 noname -0.0436 23 C18 4.1242 5.2433 -3.1306 C.2 1 noname -0.0325 24 C19 2.3882 5.2973 -1.3441 C.2 1 noname 0.0096 25 C20 5.9300 -0.6284 -5.8116 C.2 1 noname -0.0554 26 C21 4.4596 -1.8797 -4.3734 C.2 1 noname -0.0554 27 C22 3.3134 5.9744 -2.2014 C.2 1 noname -0.0157 28 O5 1.6478 6.0147 -0.4726 O.3 1 noname -0.2765 29 C23 5.4131 -1.8459 -5.3842 C.2 1 noname -0.0604 30 C24 0.4306 6.4024 -1.0928 C.3 1 noname 0.0423 31 H1 3.1407 -0.2308 -1.9779 H 1 noname 0.0659 32 H2 -0.5246 -1.4105 2.9740 H 1 noname 0.2182 33 H3 -2.3487 0.2997 2.8336 H 1 noname 0.0677 34 H4 -1.2873 3.3818 -0.0759 H 1 noname 0.0678 35 H5 -2.7921 2.7082 2.9470 H 1 noname 0.2181 36 H6 5.2087 3.1690 -4.6986 H 1 noname 0.1528 37 H7 1.5299 3.3736 -0.7308 H 1 noname 0.0657 38 H8 5.8989 1.5100 -5.5633 H 1 noname 0.0629 39 H9 3.2755 -0.7225 -2.9971 H 1 noname 0.0629 40 H10 4.8546 5.7371 -3.7716 H 1 noname 0.0643 41 H11 6.6777 -0.6019 -6.6044 H 1 noname 0.0622 42 H12 4.0543 -2.8344 -4.0382 H 1 noname 0.0622 43 H13 3.4016 7.0594 -2.1461 H 1 noname 0.0650 44 H14 5.7554 -2.7741 -5.8418 H 1 noname 0.0622 45 H15 -0.3085 6.6379 -0.3270 H 1 noname 0.0535 46 H16 0.6031 7.2815 -1.7137 H 1 noname 0.0535 47 H17 0.0629 5.5855 -1.7137 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 19 1 23 18 21 2 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 23 27 2 30 24 28 1 31 24 27 1 32 25 29 2 33 26 29 1 34 28 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 16 35 1 40 17 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 29 44 1 49 30 45 1 50 30 46 1 51 30 47 1 @SUBSTRUCTURE 1 noname 1