@MOLECULE 71657865 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 0.4261 -0.0571 -0.6518 S.3 1 noname -0.2085 2 O1 4.8322 -0.3396 -2.8057 O.2 1 noname -0.2912 3 O2 10.5746 -2.7472 -3.2071 O.3 1 noname -0.2709 4 O3 3.3783 -1.4906 1.5208 O.2 1 noname -0.2889 5 N1 3.6236 -0.7274 -0.5746 N.3 1 noname -0.0632 6 C1 4.9201 -1.2761 -0.6529 C.3 1 noname 0.0833 7 C2 5.4928 -0.9864 -1.9643 C.2 1 noname 0.0978 8 C3 5.8012 -0.6602 0.4357 C.3 1 noname -0.0392 9 C4 4.8458 -2.7911 -0.4523 C.3 1 noname -0.0392 10 C5 6.7724 -1.4298 -2.2773 C.2 1 noname -0.0372 11 C6 7.3176 -1.1539 -3.5258 C.2 1 noname -0.0043 12 C7 7.5069 -2.1490 -1.3417 C.2 1 noname -0.0084 13 C8 2.9021 -0.8706 0.5455 C.2 1 noname 0.0346 14 C9 8.5973 -1.5973 -3.8387 C.2 1 noname -0.0241 15 C10 9.3318 -2.3166 -2.9031 C.2 1 noname 0.0185 16 C11 8.7866 -2.5924 -1.6546 C.2 1 noname -0.0275 17 C12 6.5461 -0.3985 -4.5085 C.3 1 noname 0.0089 18 C13 1.6240 -0.3297 0.6227 C.2 1 noname 0.0371 19 C14 10.4984 -4.0400 -3.7895 C.3 1 noname 0.0586 20 C15 0.9185 0.1539 1.7299 C.2 1 noname 0.0128 21 C16 11.9070 -4.5280 -4.1339 C.3 1 noname -0.0384 22 C17 9.6548 -3.9762 -5.0643 C.3 1 noname -0.0384 23 C18 -0.3880 0.6532 1.5004 C.2 1 noname -0.0100 24 C19 1.5043 0.1448 3.0671 C.3 1 noname 0.0137 25 C20 -0.9428 0.6575 0.2083 C.2 1 noname 0.0269 26 H1 6.8035 -1.0843 0.3751 H 1 noname 0.0254 27 H2 5.3737 -0.8765 1.4148 H 1 noname 0.0254 28 H3 5.8542 0.4191 0.2928 H 1 noname 0.0254 29 H4 5.8480 -3.2153 -0.5129 H 1 noname 0.0254 30 H5 4.2180 -3.2299 -1.2279 H 1 noname 0.0254 31 H6 4.4183 -3.0074 0.5267 H 1 noname 0.0254 32 H7 3.2540 -0.2463 -1.3314 H 1 noname 0.1324 33 H8 7.1069 -2.3514 -0.4255 H 1 noname 0.0631 34 H9 8.9973 -1.3949 -4.7549 H 1 noname 0.0653 35 H10 9.3256 -3.1202 -0.9681 H 1 noname 0.0650 36 H11 6.4032 -1.0053 -5.4026 H 1 noname 0.0280 37 H12 5.5752 -0.1390 -4.0865 H 1 noname 0.0280 38 H13 7.0839 0.5128 -4.7700 H 1 noname 0.0280 39 H14 10.0374 -4.7302 -3.0829 H 1 noname 0.0602 40 H15 9.5963 -4.9685 -5.5113 H 1 noname 0.0257 41 H16 8.6513 -3.6285 -4.8189 H 1 noname 0.0257 42 H17 10.1158 -3.2860 -5.7708 H 1 noname 0.0257 43 H18 11.8485 -5.5204 -4.5810 H 1 noname 0.0257 44 H19 12.3680 -3.8379 -4.8405 H 1 noname 0.0257 45 H20 12.5080 -4.5735 -3.2257 H 1 noname 0.0257 46 H21 -0.9331 1.0143 2.2832 H 1 noname 0.0634 47 H22 0.8859 -0.4598 3.7306 H 1 noname 0.0280 48 H23 1.5563 1.1647 3.4481 H 1 noname 0.0280 49 H24 2.5081 -0.2775 3.0212 H 1 noname 0.0280 50 H25 -1.8522 0.9743 -0.1279 H 1 noname 0.0739 @BOND 1 1 18 1 2 1 25 1 3 2 7 2 4 3 15 1 5 3 19 1 6 4 13 2 7 5 6 1 8 5 13 1 9 5 32 1 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 8 26 1 15 8 27 1 16 8 28 1 17 9 29 1 18 9 30 1 19 9 31 1 20 10 11 2 21 10 12 1 22 11 14 1 23 11 17 1 24 12 16 2 25 12 33 1 26 13 18 1 27 14 15 2 28 14 34 1 29 15 16 1 30 16 35 1 31 17 36 1 32 17 37 1 33 17 38 1 34 18 20 2 35 19 21 1 36 19 22 1 37 19 39 1 38 20 23 1 39 20 24 1 40 21 43 1 41 21 44 1 42 21 45 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 25 2 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 51 25 50 1 @SUBSTRUCTURE 1 noname 1