@MOLECULE 58412226 53 55 1 SMALL USER_CHARGES @ATOM 1 I1 3.9776 5.5129 1.2932 I 1 noname -0.0414 2 O1 4.6638 -0.2085 -3.7890 O.2 1 noname -0.2938 3 O2 6.5346 3.8793 0.1660 O.3 1 noname -0.2699 4 N1 -0.1042 0.0457 -0.3848 N.3 1 noname -0.0807 5 N2 4.2155 -2.0265 -2.5534 N.3 1 noname -0.0691 6 N3 0.7974 0.8623 0.0665 N.2 1 noname -0.3178 7 N4 -0.3676 -1.4625 -2.1770 N.2 1 noname -0.2423 8 C1 1.6641 -0.1009 -1.7536 C.2 1 noname 0.0637 9 C2 2.3702 -0.4115 -3.0338 C.3 1 noname 0.0523 10 C3 0.3904 -0.5713 -1.4815 C.2 1 noname 0.0351 11 C4 1.9055 0.8010 -0.6961 C.2 1 noname 0.0534 12 C5 3.8340 -0.8867 -3.1457 C.2 1 noname 0.0441 13 C6 -1.3726 -0.2065 0.0831 C.2 1 noname -0.0471 14 C7 3.0545 1.5958 -0.4147 C.2 1 noname -0.0324 15 C8 5.2613 -2.7931 -3.1073 C.3 1 noname 0.0029 16 C9 3.5713 -2.4593 -1.3762 C.3 1 noname 0.0029 17 C10 -1.6265 -1.7651 -1.7751 C.2 1 noname 0.0362 18 C11 -2.1691 -1.1455 -0.6223 C.2 1 noname -0.0266 19 C12 -1.9107 0.4633 1.2893 C.3 1 noname 0.0233 20 C13 2.9491 2.8990 0.1568 C.2 1 noname 0.0050 21 C14 4.3532 1.0692 -0.6231 C.2 1 noname -0.0164 22 C15 4.6827 -3.8029 -4.1006 C.3 1 noname -0.0519 23 C16 2.3814 -3.3482 -1.7433 C.3 1 noname -0.0519 24 C17 -2.3777 -2.7504 -2.5650 C.3 1 noname 0.0385 25 C18 4.1216 3.6755 0.3578 C.2 1 noname 0.0124 26 C19 5.4858 1.8930 -0.5922 C.2 1 noname -0.0137 27 C20 5.3998 3.1755 -0.0380 C.2 1 noname 0.0365 28 C21 6.7881 4.7056 -0.9607 C.3 1 noname 0.0423 29 H1 1.7348 -1.0424 -3.6553 H 1 noname 0.0413 30 H2 2.4284 0.5353 -3.5705 H 1 noname 0.0413 31 H3 3.2187 -1.5934 -0.8157 H 1 noname 0.0432 32 H4 4.2735 -3.0263 -0.7651 H 1 noname 0.0432 33 H5 5.7832 -3.3245 -2.3114 H 1 noname 0.0432 34 H6 5.9601 -2.1350 -3.6237 H 1 noname 0.0432 35 H7 -3.1153 -1.3773 -0.3072 H 1 noname 0.0658 36 H8 -1.9188 1.5420 1.1327 H 1 noname 0.0293 37 H9 -2.9269 0.1155 1.4752 H 1 noname 0.0293 38 H10 -1.2825 0.2255 2.1477 H 1 noname 0.0293 39 H11 2.0344 3.2827 0.4355 H 1 noname 0.0641 40 H12 4.4806 0.0714 -0.7881 H 1 noname 0.0630 41 H13 5.4911 -4.3955 -4.5287 H 1 noname 0.0243 42 H14 3.9839 -4.4610 -3.5841 H 1 noname 0.0243 43 H15 4.1608 -3.2715 -4.8964 H 1 noname 0.0243 44 H16 1.8833 -3.6827 -0.8333 H 1 noname 0.0243 45 H17 1.6791 -2.7812 -2.3544 H 1 noname 0.0243 46 H18 2.7339 -4.2140 -2.3038 H 1 noname 0.0243 47 H19 -2.4829 -2.3913 -3.5887 H 1 noname 0.0295 48 H20 -3.3654 -2.8911 -2.1260 H 1 noname 0.0295 49 H21 -1.8420 -3.6997 -2.5661 H 1 noname 0.0295 50 H22 6.3869 1.5235 -0.9062 H 1 noname 0.0650 51 H23 7.7038 5.2735 -0.7961 H 1 noname 0.0535 52 H24 5.9544 5.3935 -1.1017 H 1 noname 0.0535 53 H25 6.9007 4.0842 -1.8491 H 1 noname 0.0535 @BOND 1 1 25 1 2 2 12 2 3 3 27 1 4 3 28 1 5 4 6 1 6 4 10 1 7 4 13 1 8 5 12 1 9 5 15 1 10 5 16 1 11 6 11 2 12 7 10 1 13 7 17 2 14 8 9 1 15 8 10 2 16 8 11 1 17 9 12 1 18 9 29 1 19 9 30 1 20 11 14 1 21 13 18 2 22 13 19 1 23 14 20 2 24 14 21 1 25 15 22 1 26 15 33 1 27 15 34 1 28 16 23 1 29 16 31 1 30 16 32 1 31 17 18 1 32 17 24 1 33 18 35 1 34 19 36 1 35 19 37 1 36 19 38 1 37 20 25 1 38 20 39 1 39 21 26 2 40 21 40 1 41 22 41 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 27 2 51 26 27 1 52 26 50 1 53 28 51 1 54 28 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1