@MOLECULE 76964819 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2301 -0.5547 -2.9743 O.3 1 noname -0.2006 2 O2 -0.3002 1.8597 -5.1936 O.3 1 noname -0.2018 3 O3 -2.6365 -0.4268 -1.2198 O.2 1 noname -0.2532 4 O4 0.7665 3.8362 -5.0259 O.2 1 noname -0.2549 5 N1 -0.4375 -0.5141 -0.7841 N.3 1 noname -0.0362 6 N2 1.9848 2.0445 -5.6080 N.3 1 noname -0.0485 7 C1 -0.5477 0.1466 0.4567 C.3 1 noname 0.0164 8 C2 0.3127 -0.5741 1.4965 C.3 1 noname -0.0357 9 C3 0.8147 0.7196 0.8521 C.3 1 noname -0.0357 10 C4 -1.6348 -0.1428 -5.3136 C.3 1 noname 0.0157 11 C5 -2.6006 0.5314 -6.2901 C.3 1 noname -0.0437 12 C6 -2.1265 0.0710 -3.8806 C.3 1 noname 0.0653 13 C7 -0.2411 0.4683 -5.4711 C.3 1 noname 0.0653 14 C8 -1.5711 -1.6420 -5.6126 C.3 1 noname -0.0552 15 C9 -3.9944 -0.0798 -6.1326 C.3 1 noname -0.0555 16 C10 -1.4634 -0.4967 -1.6459 C.2 1 noname 0.0479 17 C11 -4.9602 0.5944 -7.1091 C.3 1 noname -0.0653 18 C12 0.8186 2.6114 -5.2702 C.2 1 noname 0.0429 19 H1 -1.4634 0.6148 0.8178 H 1 noname 0.0470 20 H2 0.6728 1.5493 1.5446 H 1 noname 0.0283 21 H3 -0.0677 -0.3588 2.4950 H 1 noname 0.0283 22 H4 1.6849 0.5194 0.2269 H 1 noname 0.0283 23 H5 1.0128 -1.3662 1.2309 H 1 noname 0.0283 24 H6 -2.6460 1.5994 -6.0771 H 1 noname 0.0274 25 H7 -2.2504 0.3790 -7.3110 H 1 noname 0.0274 26 H8 0.3810 -0.9813 -1.0137 H 1 noname 0.1337 27 H9 -3.1194 -0.3644 -3.7684 H 1 noname 0.0580 28 H10 -2.1719 1.1390 -3.6676 H 1 noname 0.0580 29 H11 0.1092 0.3160 -6.4920 H 1 noname 0.0580 30 H12 0.4470 -0.0120 -4.7754 H 1 noname 0.0580 31 H13 -0.8830 -2.1223 -4.9169 H 1 noname 0.0238 32 H14 -2.5641 -2.0774 -5.5003 H 1 noname 0.0238 33 H15 -1.2208 -1.7943 -6.6335 H 1 noname 0.0238 34 H16 -4.3447 0.0725 -5.1117 H 1 noname 0.0264 35 H17 -3.9490 -1.1478 -6.3456 H 1 noname 0.0264 36 H18 -5.9532 0.1590 -6.9968 H 1 noname 0.0230 37 H19 -5.0056 1.6624 -6.8961 H 1 noname 0.0230 38 H20 -4.6100 0.4421 -8.1300 H 1 noname 0.0230 39 H21 2.7887 2.5846 -5.6630 H 1 noname 0.1295 40 H22 2.0252 1.0941 -5.7975 H 1 noname 0.1295 @BOND 1 1 12 1 2 1 16 1 3 2 13 1 4 2 18 1 5 3 16 2 6 4 18 2 7 5 7 1 8 5 16 1 9 5 26 1 10 6 18 1 11 6 39 1 12 6 40 1 13 7 8 1 14 7 9 1 15 7 19 1 16 8 9 1 17 8 21 1 18 8 23 1 19 9 20 1 20 9 22 1 21 10 11 1 22 10 12 1 23 10 13 1 24 10 14 1 25 11 15 1 26 11 24 1 27 11 25 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 17 1 36 15 34 1 37 15 35 1 38 17 36 1 39 17 37 1 40 17 38 1 @SUBSTRUCTURE 1 noname 1