@MOLECULE 76956707 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.0134 -1.5535 -1.2022 O.2 1 noname -0.2925 2 O2 1.9330 0.0374 -3.2180 O.3 1 noname -0.2159 3 O3 1.8345 2.0323 -2.1773 O.2 1 noname -0.2521 4 C1 1.0809 0.4919 1.4580 C.3 1 noname -0.0190 5 C2 -0.1446 0.2359 0.5896 C.3 1 noname 0.0324 6 C3 1.7820 1.2220 0.3256 C.3 1 noname -0.0160 7 C4 -0.5904 1.6791 0.1922 C.3 1 noname -0.0400 8 C5 0.7857 2.3719 -0.0101 C.3 1 noname -0.0477 9 C6 1.8528 0.1385 -0.7873 C.3 1 noname 0.1073 10 C7 0.4862 -0.5760 -0.5831 C.2 1 noname 0.1467 11 C8 1.7973 -0.8320 1.7320 C.3 1 noname -0.0587 12 C9 0.8252 1.3251 2.7155 C.3 1 noname -0.0587 13 C10 -1.2110 -0.5351 1.3778 C.3 1 noname -0.0521 14 C11 1.8729 0.7856 -2.0959 C.2 1 noname 0.1403 15 H1 2.7736 1.6330 0.5149 H 1 noname 0.0321 16 H2 -1.1237 1.6460 -0.7579 H 1 noname 0.0277 17 H3 -1.1309 2.1470 1.0151 H 1 noname 0.0277 18 H4 0.8987 2.6568 -1.0561 H 1 noname 0.0270 19 H5 0.9459 3.1370 0.7496 H 1 noname 0.0270 20 H6 2.6672 -0.5754 -0.6640 H 1 noname 0.0493 21 H7 2.6740 -0.6488 2.3533 H 1 noname 0.0236 22 H8 1.1202 -1.5110 2.2502 H 1 noname 0.0236 23 H9 2.1080 -1.2792 0.7878 H 1 noname 0.0236 24 H10 1.7586 1.4506 3.2642 H 1 noname 0.0236 25 H11 0.0980 0.8153 3.3475 H 1 noname 0.0236 26 H12 0.4368 2.3029 2.4307 H 1 noname 0.0236 27 H13 -2.0786 -0.7086 0.7412 H 1 noname 0.0241 28 H14 -1.5104 0.0471 2.2493 H 1 noname 0.0241 29 H15 -0.8018 -1.4916 1.7029 H 1 noname 0.0241 30 H16 1.5237 0.3632 -4.0467 H 1 noname 0.2213 @BOND 1 1 10 2 2 2 14 1 3 2 30 1 4 3 14 2 5 4 5 1 6 4 6 1 7 4 11 1 8 4 12 1 9 5 7 1 10 5 10 1 11 5 13 1 12 6 8 1 13 6 9 1 14 6 15 1 15 7 8 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 10 1 21 9 14 1 22 9 20 1 23 11 21 1 24 11 22 1 25 11 23 1 26 12 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 13 29 1 @SUBSTRUCTURE 1 noname 1