@MOLECULE DB07322 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 3.8118 3.0250 0.1232 S 1 noname -0.0973 2 O1 3.4342 2.9610 -1.4199 O.2 1 noname -0.1953 3 O2 5.3784 2.8145 0.2947 O.2 1 noname -0.1953 4 N1 2.9903 1.8160 0.9514 N.3 1 noname 0.0870 5 C1 3.3640 4.5688 0.7629 C.2 1 noname 0.0194 6 C2 3.3586 0.6189 0.4752 C.2 1 noname 0.0179 7 C3 3.9789 5.7221 0.2897 C.2 1 noname 0.0128 8 C4 2.3893 4.6559 1.7500 C.2 1 noname 0.0128 9 C5 4.4683 -0.0593 1.0610 C.2 1 noname -0.0015 10 C6 2.6359 0.0423 -0.6088 C.2 1 noname -0.0405 11 C7 3.6191 6.9625 0.8036 C.2 1 noname -0.0361 12 C8 2.0295 5.8963 2.2639 C.2 1 noname -0.0361 13 C9 4.8398 -1.3258 0.5055 C.2 1 noname -0.0048 14 C10 5.1638 0.4893 2.1322 C.2 1 noname 0.0873 15 C11 2.9815 -1.2300 -1.1462 C.2 1 noname -0.0380 16 C12 2.6444 7.0495 1.7908 C.2 1 noname -0.0298 17 C13 4.1058 -1.9011 -0.6015 C.2 1 noname -0.0584 18 C14 6.0649 -1.9790 1.0314 C.3 1 noname 0.0184 19 O3 4.5735 1.2319 2.9462 O.2 1 noname -0.2582 20 O4 6.4768 0.2201 2.2935 O.3 1 noname -0.2180 21 C15 4.5830 -3.1028 -1.3515 C.3 1 noname 0.0040 22 C16 6.9168 -2.4349 -0.1834 C.3 1 noname -0.0489 23 C17 6.1045 -3.3914 -1.1323 C.3 1 noname -0.0489 24 H1 2.3097 1.8093 1.6977 H 1 noname 0.1506 25 H2 4.7433 5.6538 -0.4844 H 1 noname 0.0639 26 H3 1.9070 3.7515 2.1211 H 1 noname 0.0639 27 H4 1.7964 0.5891 -1.0383 H 1 noname 0.0640 28 H5 4.1014 7.8668 0.4326 H 1 noname 0.0623 29 H6 1.2651 5.9646 3.0380 H 1 noname 0.0623 30 H7 2.4011 -1.6781 -1.9527 H 1 noname 0.0626 31 H8 2.3623 8.0222 2.1938 H 1 noname 0.0622 32 H9 6.6229 -1.2063 1.5602 H 1 noname 0.0316 33 H10 5.7340 -2.8719 1.5619 H 1 noname 0.0316 34 H11 6.6822 0.1780 3.2303 H 1 noname 0.2216 35 H12 4.0363 -3.9427 -0.9228 H 1 noname 0.0316 36 H13 4.4569 -2.8510 -2.4045 H 1 noname 0.0316 37 H14 7.1295 -1.5336 -0.7584 H 1 noname 0.0270 38 H15 7.7358 -3.0257 0.2267 H 1 noname 0.0270 39 H16 6.1341 -4.3650 -0.6431 H 1 noname 0.0270 40 H17 6.5556 -3.2619 -2.1161 H 1 noname 0.0270 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 17 1 22 17 21 1 23 18 22 1 24 21 23 1 25 22 23 1 26 4 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 18 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1