@MOLECULE 86278279 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.2107 0.0349 -0.3154 O.3 1 noname -0.3788 2 O2 -4.1828 5.1189 -0.9469 O.3 1 noname -0.3940 3 O3 -5.7861 1.5503 1.2133 O.3 1 noname -0.2133 4 O4 3.9969 -2.1521 0.5547 O.3 1 noname -0.3821 5 O5 -4.8101 0.7717 -0.6612 O.2 1 noname -0.2488 6 N1 -2.8858 2.6157 -0.6273 N.3 1 noname -0.3034 7 C1 -2.1349 1.6527 0.1766 C.3 1 noname -0.0018 8 C2 -0.8073 1.3364 -0.5149 C.3 1 noname -0.0170 9 C3 -4.1544 2.9181 0.0335 C.3 1 noname 0.1171 10 C4 -0.0215 0.3286 0.3264 C.3 1 noname 0.0480 11 C5 -4.9402 3.9258 -0.8078 C.3 1 noname 0.0682 12 C6 -4.9331 1.6914 0.1764 C.2 1 noname 0.1450 13 C7 1.9400 -0.9004 0.4654 C.3 1 noname 0.0701 14 C8 3.2676 -1.2168 -0.2261 C.3 1 noname 0.0697 15 C9 5.2291 -2.4457 -0.0871 C.3 1 noname 0.0357 16 H1 -1.9396 2.0760 1.1619 H 1 noname 0.0429 17 H2 -2.7163 0.7369 0.2833 H 1 noname 0.0429 18 H3 -0.2259 2.2522 -0.6216 H 1 noname 0.0303 19 H4 -1.0026 0.9131 -1.5002 H 1 noname 0.0303 20 H5 -3.9591 3.3413 1.0188 H 1 noname 0.0598 21 H6 -2.3407 3.4744 -0.7274 H 1 noname 0.1230 22 H7 -0.6029 -0.5872 0.4331 H 1 noname 0.0566 23 H8 0.1739 0.7518 1.3117 H 1 noname 0.0566 24 H9 -5.8860 4.1512 -0.3152 H 1 noname 0.0585 25 H10 -5.1355 3.5026 -1.7931 H 1 noname 0.0585 26 H11 1.3586 -1.8162 0.5721 H 1 noname 0.0590 27 H12 2.1353 -0.4771 1.4507 H 1 noname 0.0590 28 H13 3.0723 -1.6400 -1.2114 H 1 noname 0.0590 29 H14 3.8490 -0.3010 -0.3328 H 1 noname 0.0590 30 H15 -4.6861 5.7644 -1.4858 H 1 noname 0.2101 31 H16 -5.9690 0.6599 1.5796 H 1 noname 0.2213 32 H17 5.7889 -3.1637 0.5123 H 1 noname 0.0529 33 H18 5.0337 -2.8690 -1.0724 H 1 noname 0.0529 34 H19 5.8105 -1.5299 -0.1938 H 1 noname 0.0529 @BOND 1 1 10 1 2 1 13 1 3 2 11 1 4 2 30 1 5 3 12 1 6 3 31 1 7 4 14 1 8 4 15 1 9 5 12 2 10 6 7 1 11 9 6 1 12 6 21 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 10 1 17 8 18 1 18 8 19 1 19 9 11 1 20 9 12 1 21 9 20 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 13 14 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 32 1 32 15 33 1 33 15 34 1 @SUBSTRUCTURE 1 noname 1