@MOLECULE 71750183 34 35 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3182 7.7995 7.0848 O.3 1 noname -0.2441 2 O2 -3.6315 7.4067 9.3462 O.3 1 noname -0.2431 3 O3 -0.9060 3.0905 5.5267 O.2 1 noname -0.2920 4 N1 -2.8080 5.1098 3.2262 N.3 1 noname -0.3102 5 C1 -1.9311 4.0856 3.8004 C.3 1 noname 0.0706 6 C2 -0.6042 4.0652 3.0391 C.3 1 noname -0.0305 7 C3 0.0693 5.4344 3.1512 C.3 1 noname -0.0542 8 C4 -1.6649 4.0507 5.2585 C.2 1 noname 0.0999 9 C5 -2.1247 4.8962 6.3278 C.2 1 noname -0.0181 10 C6 -2.9932 6.0017 6.1163 C.2 1 noname 0.0248 11 C7 1.3963 5.4139 2.3899 C.3 1 noname -0.0653 12 C8 -3.4540 6.7770 7.1863 C.2 1 noname 0.0437 13 C9 -1.7236 4.6484 7.6822 C.2 1 noname -0.0157 14 C10 -3.0580 6.5347 8.4903 C.2 1 noname 0.0495 15 C11 -3.0584 4.8036 1.8187 C.3 1 noname -0.0157 16 C12 -2.1694 5.4637 8.7608 C.2 1 noname -0.0049 17 C13 -4.2063 8.3457 8.4091 C.3 1 noname 0.1587 18 H1 -2.3450 3.1073 3.5561 H 1 noname 0.0550 19 H2 -0.7908 3.8369 1.9897 H 1 noname 0.0287 20 H3 0.0481 3.3034 3.4662 H 1 noname 0.0287 21 H4 -0.5829 6.1962 2.7241 H 1 noname 0.0264 22 H5 0.2560 5.6627 4.2006 H 1 noname 0.0264 23 H6 -3.6944 5.1235 3.7348 H 1 noname 0.1226 24 H7 -3.3173 6.2747 5.1985 H 1 noname 0.0658 25 H8 1.8761 6.3894 2.4697 H 1 noname 0.0230 26 H9 1.2096 5.1857 1.3405 H 1 noname 0.0230 27 H10 2.0485 4.6521 2.8170 H 1 noname 0.0230 28 H11 -1.1000 3.8693 7.9240 H 1 noname 0.0631 29 H12 -3.7106 5.5654 1.3916 H 1 noname 0.0391 30 H13 -3.5382 3.8282 1.7388 H 1 noname 0.0391 31 H14 -2.1130 4.7891 1.2763 H 1 noname 0.0391 32 H15 -1.8504 5.2687 9.7201 H 1 noname 0.0651 33 H16 -5.1917 8.6523 8.7601 H 1 noname 0.0892 34 H17 -3.5166 9.1873 8.3445 H 1 noname 0.0892 @BOND 1 1 12 1 2 1 17 1 3 2 14 1 4 2 17 1 5 3 8 2 6 4 5 1 7 4 15 1 8 4 23 1 9 5 6 1 10 5 8 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 11 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 10 2 20 9 13 1 21 10 12 1 22 10 24 1 23 11 25 1 24 11 26 1 25 11 27 1 26 12 14 2 27 13 16 2 28 13 28 1 29 14 16 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 @SUBSTRUCTURE 1 noname 1