@MOLECULE 76971675 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 3.0863 1.3594 1.9025 S 1 noname -0.1204 2 O1 -0.2364 1.4256 -3.5654 O.2 1 noname -0.2939 3 O2 -1.3709 2.9657 -1.7374 O.3 1 noname -0.2648 4 O3 4.2226 0.6067 1.0838 O.2 1 noname -0.1980 5 O4 2.5129 0.3913 3.0259 O.2 1 noname -0.1980 6 N1 0.6294 -3.5750 -4.6150 N.3 1 noname -0.2954 7 N2 0.5000 -0.5793 -2.4531 N.3 1 noname -0.0749 8 N3 3.7516 2.7756 2.6452 N.3 1 noname -0.0027 9 N4 1.1780 3.6003 2.2557 N.3 1 noname -0.1333 10 C1 0.7142 -2.6729 -3.4596 C.3 1 noname 0.0230 11 C2 2.2158 -2.7556 -3.1459 C.3 1 noname -0.0350 12 C3 2.4624 -4.2544 -3.1707 C.3 1 noname -0.0388 13 C4 1.4698 -4.7338 -4.2433 C.3 1 noname -0.0011 14 C5 0.2826 -1.2401 -3.7376 C.3 1 noname 0.0187 15 C6 -0.7543 -4.0129 -4.7908 C.3 1 noname 0.0164 16 C7 -0.8369 -4.8914 -5.9162 C.2 1 noname -0.0860 17 C8 0.1988 0.8481 -2.5458 C.2 1 noname 0.0183 18 C9 0.4839 1.5025 -1.2616 C.2 1 noname 0.0030 19 C10 -2.0081 -5.4157 -6.2659 C.2 1 noname -0.0934 20 C11 1.5719 1.1065 -0.3815 C.2 1 noname 0.0584 21 C12 -0.3564 2.6106 -0.9206 C.2 1 noname 0.0629 22 C13 1.8092 1.8171 0.8290 C.2 1 noname 0.0033 23 C14 0.9561 2.9189 1.1234 C.2 1 noname 0.0586 24 C15 -0.1195 3.3421 0.2882 C.2 1 noname -0.0050 25 C16 -2.5475 2.2644 -1.3632 C.3 1 noname 0.0423 26 C17 4.1859 3.7110 1.6090 C.3 1 noname 0.0019 27 H1 0.0753 -3.0586 -2.6571 H 1 noname 0.0480 28 H2 2.3987 -2.3738 -2.1415 H 1 noname 0.0283 29 H3 2.7888 -2.2706 -3.9362 H 1 noname 0.0283 30 H4 2.1904 -4.6833 -2.2062 H 1 noname 0.0280 31 H5 3.4971 -4.5208 -3.3863 H 1 noname 0.0280 32 H6 0.8401 -5.5215 -3.8296 H 1 noname 0.0430 33 H7 1.9498 -5.1125 -5.1458 H 1 noname 0.0430 34 H8 -0.7798 -1.2213 -3.9807 H 1 noname 0.0449 35 H9 0.8328 -0.7356 -4.5319 H 1 noname 0.0449 36 H10 -1.3914 -3.1448 -4.9600 H 1 noname 0.0474 37 H11 -1.0859 -4.5378 -3.8950 H 1 noname 0.0474 38 H12 0.8031 -1.0271 -1.6478 H 1 noname 0.1313 39 H13 -0.0224 -5.1093 -6.4349 H 1 noname 0.0583 40 H14 -2.8227 -5.1977 -5.7472 H 1 noname 0.0535 41 H15 -2.0653 -6.0238 -7.0450 H 1 noname 0.0535 42 H16 2.1669 0.3169 -0.6324 H 1 noname 0.0649 43 H17 -0.7016 4.1399 0.5432 H 1 noname 0.0667 44 H18 4.5518 2.5127 3.2240 H 1 noname 0.1439 45 H19 0.5310 4.3188 2.3327 H 1 noname 0.1243 46 H20 1.0900 3.0031 3.0149 H 1 noname 0.1243 47 H21 4.6046 4.6022 2.0764 H 1 noname 0.0406 48 H22 3.3325 3.9914 0.9917 H 1 noname 0.0406 49 H23 4.9446 3.2368 0.9863 H 1 noname 0.0406 50 H24 -3.3666 2.5511 -2.0227 H 1 noname 0.0535 51 H25 -2.8062 2.5121 -0.3337 H 1 noname 0.0535 52 H26 -2.3729 1.1917 -1.4459 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 22 1 5 2 17 2 6 3 21 1 7 3 25 1 8 6 10 1 9 6 13 1 10 6 15 1 11 7 14 1 12 7 17 1 13 7 38 1 14 8 26 1 15 8 44 1 16 9 23 1 17 9 45 1 18 9 46 1 19 10 11 1 20 10 14 1 21 10 27 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 13 1 26 12 30 1 27 12 31 1 28 13 32 1 29 13 33 1 30 14 34 1 31 14 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 19 2 36 16 39 1 37 17 18 1 38 18 20 2 39 18 21 1 40 19 40 1 41 19 41 1 42 20 22 1 43 20 42 1 44 21 24 2 45 22 23 2 46 23 24 1 47 24 43 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 47 1 52 26 48 1 53 26 49 1 @SUBSTRUCTURE 1 noname 1