@MOLECULE 91280481 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4117 -2.4274 1.9471 O.3 1 noname -0.2044 2 O2 -0.9202 -1.7651 -2.5799 O.2 1 noname -0.2642 3 O3 -1.1256 0.7948 -3.6551 O.3 1 noname -0.3753 4 O4 0.3629 2.1780 -1.0385 O.3 1 noname -0.3915 5 O5 0.0359 -0.7422 2.3173 O.2 1 noname -0.2478 6 N1 -0.9622 -0.6119 -0.6114 N.3 1 noname -0.1188 7 C1 -0.1053 -1.5195 0.1048 C.3 1 noname 0.1052 8 C2 -1.7218 0.3020 0.0972 C.2 1 noname -0.0156 9 C3 -1.1089 1.4633 0.6771 C.2 1 noname -0.0182 10 C4 -3.1411 0.1216 0.2845 C.2 1 noname -0.0282 11 C5 1.4078 -1.1918 -0.0138 C.3 1 noname -0.0391 12 C6 -1.2236 -0.7796 -1.9110 C.2 1 noname 0.1497 13 C7 -1.8431 2.3146 1.5446 C.2 1 noname -0.0513 14 C8 -3.8752 1.0791 1.0233 C.2 1 noname -0.0589 15 C9 -0.4893 -1.5423 1.5132 C.2 1 noname 0.1484 16 C10 0.2694 1.9041 0.3517 C.3 1 noname 0.0698 17 C11 -3.9173 -1.0341 -0.2594 C.3 1 noname 0.0062 18 C12 -3.2211 2.1315 1.6853 C.2 1 noname -0.0590 19 C13 -1.9300 0.2999 -2.5947 C.3 1 noname 0.1204 20 C14 -2.2457 -2.1011 3.0491 C.3 1 noname 0.0454 21 C15 -1.8125 1.8447 -4.3201 C.3 1 noname 0.0362 22 H1 -0.2063 -2.5040 -0.3520 H 1 noname 0.0582 23 H2 1.9835 -1.9226 0.5541 H 1 noname 0.0252 24 H3 1.5956 -0.1939 0.3825 H 1 noname 0.0252 25 H4 1.7065 -1.2287 -1.0614 H 1 noname 0.0252 26 H5 -1.4092 3.0984 2.0674 H 1 noname 0.0626 27 H6 -4.9159 1.0453 1.1005 H 1 noname 0.0625 28 H7 0.5052 2.8060 0.9164 H 1 noname 0.0615 29 H8 0.9746 1.1158 0.6149 H 1 noname 0.0615 30 H9 -4.6924 -0.6669 -0.9321 H 1 noname 0.0280 31 H10 -4.3789 -1.5809 0.5627 H 1 noname 0.0280 32 H11 -3.2466 -1.6974 -0.8057 H 1 noname 0.0280 33 H12 -3.7291 2.8008 2.2718 H 1 noname 0.0622 34 H13 -2.8695 -0.0786 -2.9975 H 1 noname 0.0664 35 H14 -2.1353 1.1043 -1.8884 H 1 noname 0.0664 36 H15 1.2736 2.4693 -1.2535 H 1 noname 0.2105 37 H16 -2.9213 -2.9320 3.2520 H 1 noname 0.0536 38 H17 -2.8267 -1.2095 2.8135 H 1 noname 0.0536 39 H18 -1.6291 -1.9112 3.9277 H 1 noname 0.0536 40 H19 -1.1950 2.2246 -5.1340 H 1 noname 0.0529 41 H20 -2.7520 1.4663 -4.7229 H 1 noname 0.0529 42 H21 -2.0179 2.6491 -3.6138 H 1 noname 0.0529 @BOND 1 1 15 1 2 1 20 1 3 2 12 2 4 3 19 1 5 3 21 1 6 4 16 1 7 4 36 1 8 5 15 2 9 7 6 1 10 6 8 1 11 6 12 1 12 7 11 1 13 7 15 1 14 7 22 1 15 8 9 1 16 8 10 2 17 9 13 2 18 9 16 1 19 10 14 1 20 10 17 1 21 11 23 1 22 11 24 1 23 11 25 1 24 12 19 1 25 13 18 1 26 13 26 1 27 14 18 2 28 14 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 20 37 1 38 20 38 1 39 20 39 1 40 21 40 1 41 21 41 1 42 21 42 1 @SUBSTRUCTURE 1 noname 1