@MOLECULE 76967968 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.8203 -1.5357 -1.2243 O.3 1 noname -0.3804 2 O2 -1.0810 0.6454 1.2340 O.3 1 noname -0.2838 3 O3 2.2313 1.8215 4.0620 O.3 1 noname -0.2200 4 O4 1.1899 3.0825 2.9372 O.2 1 noname -0.2494 5 N1 1.2736 1.3616 0.8432 N.3 1 noname 0.0116 6 N2 1.0007 -0.7077 1.4434 N.2 1 noname -0.2140 7 N3 2.0101 2.2563 2.8948 N.2 1 noname -0.1924 8 C1 -3.6764 -0.4161 -3.6019 C.3 1 noname 0.0135 9 C2 -2.9985 -0.1388 -2.3389 C.2 1 noname -0.0625 10 C3 -0.9751 -0.0283 -1.0389 C.2 1 noname -0.0122 11 C4 -4.0943 -1.8873 -3.6442 C.3 1 noname -0.0561 12 C5 -2.7273 -0.1219 -4.7654 C.3 1 noname -0.0561 13 C6 -4.9178 0.4704 -3.7198 C.3 1 noname -0.0561 14 C7 -1.6204 -0.2922 -2.2414 C.2 1 noname -0.0374 15 C8 0.4724 -0.1894 -0.9366 C.3 1 noname 0.1374 16 C9 -3.7312 0.2785 -1.2339 C.2 1 noname -0.0511 17 C10 0.9049 0.1464 0.4169 C.2 1 noname -0.0260 18 C11 -1.7078 0.3890 0.0661 C.2 1 noname 0.0060 19 C12 -3.0859 0.5424 -0.0314 C.2 1 noname -0.0291 20 C13 1.6017 1.2764 2.1358 C.2 1 noname 0.0195 21 C14 1.3095 2.5334 0.0599 C.3 1 noname -0.0437 22 C15 1.4285 -0.0453 2.5234 C.2 1 noname 0.0617 23 H1 -4.6004 -2.0943 -4.5871 H 1 noname 0.0239 24 H2 -4.7705 -2.0969 -2.8153 H 1 noname 0.0239 25 H3 -3.2099 -2.5188 -3.5602 H 1 noname 0.0239 26 H4 -3.2334 -0.3289 -5.7083 H 1 noname 0.0239 27 H5 -2.4295 0.9262 -4.7352 H 1 noname 0.0239 28 H6 -1.8429 -0.7534 -4.6814 H 1 noname 0.0239 29 H7 -5.4239 0.2634 -4.6627 H 1 noname 0.0239 30 H8 -5.5939 0.2608 -2.8909 H 1 noname 0.0239 31 H9 -4.6200 1.5185 -3.6896 H 1 noname 0.0239 32 H10 -1.0828 -0.5985 -3.0523 H 1 noname 0.0630 33 H11 0.9630 0.4730 -1.6497 H 1 noname 0.0735 34 H12 -4.7425 0.3911 -1.3054 H 1 noname 0.0626 35 H13 -3.6235 0.8487 0.7795 H 1 noname 0.0650 36 H14 0.3113 2.7450 -0.3234 H 1 noname 0.0437 37 H15 1.6484 3.3693 0.6719 H 1 noname 0.0437 38 H16 1.9966 2.3919 -0.7744 H 1 noname 0.0437 39 H17 1.7919 -1.6439 -1.1556 H 1 noname 0.2115 40 H18 1.5950 -0.4352 3.4511 H 1 noname 0.0889 41 H19 -1.7394 0.9265 1.9032 H 1 noname 0.2182 42 H20 2.5380 2.5574 4.6320 H 1 noname 0.2598 43 H21 2.7974 2.6165 2.5420 H 1 noname 0.2792 @BOND 1 15 1 1 2 1 39 1 3 2 18 1 4 2 41 1 5 3 7 1 6 3 42 1 7 4 7 2 8 5 17 1 9 5 20 1 10 5 21 1 11 6 17 2 12 6 22 1 13 7 20 1 14 7 43 1 15 8 9 1 16 8 11 1 17 8 12 1 18 8 13 1 19 9 14 2 20 9 16 1 21 10 14 1 22 10 15 1 23 10 18 2 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 17 1 35 15 33 1 36 16 19 2 37 16 34 1 38 18 19 1 39 19 35 1 40 20 22 2 41 21 36 1 42 21 37 1 43 21 38 1 44 22 40 1 @SUBSTRUCTURE 1 noname 1