@MOLECULE 112500505 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.0067 0.3167 -0.4405 O.3 1 noname -0.3886 2 C1 -1.1561 -0.2743 -1.2136 C.3 1 noname -0.0231 3 C2 -0.8552 -1.7436 -1.0575 C.3 1 noname -0.0505 4 C3 -0.3980 0.5744 -0.2034 C.3 1 noname 0.0748 5 C4 -1.6416 -2.4866 -2.1357 C.3 1 noname -0.0534 6 C5 -0.6986 2.0116 -0.3270 C.2 1 noname -0.0610 7 C6 -1.3393 -3.9870 -1.9895 C.3 1 noname -0.0561 8 C7 -0.1243 2.8758 0.5325 C.2 1 noname -0.0713 9 C8 -1.6065 2.5413 -1.3546 C.3 1 noname -0.0414 10 C9 -2.1130 -4.7722 -3.0539 C.3 1 noname -0.0654 11 C10 0.7682 2.4962 1.6275 C.3 1 noname -0.0375 12 C11 0.2064 2.9331 2.9816 C.3 1 noname -0.0619 13 H1 -2.2404 -0.1207 -1.0760 H 1 noname 0.0296 14 H2 -0.8464 0.0439 -2.2231 H 1 noname 0.0296 15 H3 -1.1649 -2.0493 -0.0627 H 1 noname 0.0267 16 H4 0.2110 -1.8967 -1.1972 H 1 noname 0.0267 17 H5 -0.7119 0.2381 0.7996 H 1 noname 0.0648 18 H6 -2.7170 -2.3090 -2.0120 H 1 noname 0.0266 19 H7 -1.3407 -2.1425 -3.1341 H 1 noname 0.0266 20 H8 -1.6393 -4.3169 -0.9903 H 1 noname 0.0264 21 H9 -0.2644 -4.1505 -2.1128 H 1 noname 0.0264 22 H10 -0.3171 3.8504 0.4072 H 1 noname 0.0576 23 H11 -2.4390 3.0371 -0.8593 H 1 noname 0.0277 24 H12 -2.0650 1.8201 -2.0202 H 1 noname 0.0277 25 H13 -1.0416 3.2072 -2.0013 H 1 noname 0.0277 26 H14 -1.8936 -5.8290 -2.9415 H 1 noname 0.0230 27 H15 -3.1842 -4.6027 -2.9253 H 1 noname 0.0230 28 H16 -1.8091 -4.4366 -4.0477 H 1 noname 0.0230 29 H17 0.8646 1.4263 1.7623 H 1 noname 0.0307 30 H18 1.7612 2.8969 1.4222 H 1 noname 0.0307 31 H19 1.5527 0.8330 0.1759 H 1 noname 0.2108 32 H20 0.8941 2.6356 3.7733 H 1 noname 0.0233 33 H21 -0.7614 2.4585 3.1437 H 1 noname 0.0233 34 H22 0.0863 4.0164 2.9927 H 1 noname 0.0233 @BOND 1 1 4 1 2 1 31 1 3 2 3 1 4 2 4 1 5 2 13 1 6 2 14 1 7 3 5 1 8 3 15 1 9 3 16 1 10 4 6 1 11 4 17 1 12 5 7 1 13 5 18 1 14 5 19 1 15 6 8 2 16 6 9 1 17 7 10 1 18 7 20 1 19 7 21 1 20 8 11 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 30 1 31 12 32 1 32 12 33 1 33 12 34 1 @SUBSTRUCTURE 1 noname 1