@MOLECULE 71600087 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9465 -2.8011 2.8198 S 1 noname -0.0421 2 F1 -6.8036 -8.3508 -3.5769 F 1 noname -0.1523 3 F2 -10.5022 -8.0826 -0.7533 F 1 noname -0.1651 4 O1 -5.2585 -6.7790 -1.9069 O.3 1 noname -0.1935 5 O2 -4.3212 -11.7620 2.1645 O.2 1 noname -0.2850 6 O3 -4.7385 -1.4207 3.5809 O.2 1 noname -0.1903 7 O4 -5.1890 -3.9601 3.8809 O.2 1 noname -0.1903 8 N1 -3.8235 -9.5642 2.5305 N.3 1 noname 0.0193 9 N2 -4.2224 -11.2373 -0.6974 N.3 1 noname -0.0343 10 N3 -3.5776 -3.1513 1.9110 N.3 1 noname 0.0806 11 C1 -3.8831 -7.8823 0.7197 C.2 1 noname -0.0051 12 C2 -3.9353 -9.0414 -0.1383 C.2 1 noname 0.0094 13 C3 -4.0886 -6.4687 0.3140 C.2 1 noname -0.0004 14 C4 -4.1171 -10.3686 0.3223 C.2 1 noname -0.0512 15 C5 -3.6806 -8.2666 2.0893 C.2 1 noname -0.0648 16 C6 -4.0975 -10.6205 1.7070 C.2 1 noname 0.0383 17 C7 -3.7495 -5.4399 1.2733 C.2 1 noname -0.0198 18 C8 -4.6689 -5.9882 -0.9466 C.2 1 noname 0.0033 19 C9 -3.8810 -4.0672 0.9812 C.2 1 noname -0.0252 20 C10 -3.8628 -9.1906 -1.5182 C.2 1 noname -0.0245 21 C11 -4.0479 -10.5340 -1.8251 C.2 1 noname -0.0893 22 C12 -4.7248 -4.5908 -1.2791 C.2 1 noname -0.0165 23 C13 -4.3358 -3.6562 -0.3008 C.2 1 noname -0.0328 24 C14 -3.6787 -9.8170 3.9101 C.3 1 noname -0.0008 25 C15 -6.3741 -2.6765 1.7305 C.3 1 noname 0.0689 26 C16 -7.6531 -2.6333 2.5690 C.3 1 noname -0.0476 27 C17 -6.6291 -7.1197 -1.6054 C.2 1 noname 0.0483 28 C18 -7.3570 -7.9142 -2.4834 C.2 1 noname 0.0708 29 C19 -7.2203 -6.6532 -0.4371 C.2 1 noname 0.0078 30 C20 -8.6762 -8.2421 -2.1932 C.2 1 noname 0.0521 31 C21 -8.5395 -6.9811 -0.1469 C.2 1 noname -0.0012 32 C22 -9.2675 -7.7756 -1.0249 C.2 1 noname 0.0298 33 H1 -3.4199 -7.5477 2.7643 H 1 noname 0.0763 34 H2 -3.4036 -5.7174 2.1919 H 1 noname 0.0647 35 H3 -3.7012 -8.4416 -2.1915 H 1 noname 0.0643 36 H4 -4.3920 -12.1900 -0.6304 H 1 noname 0.1523 37 H5 -4.0506 -10.9255 -2.7669 H 1 noname 0.0789 38 H6 -5.0382 -4.2843 -2.2001 H 1 noname 0.0651 39 H7 -4.3815 -2.6605 -0.5174 H 1 noname 0.0640 40 H8 -3.2617 -2.3430 1.4777 H 1 noname 0.1502 41 H9 -4.4247 -9.2472 4.4641 H 1 noname 0.0403 42 H10 -3.8186 -10.8809 4.1012 H 1 noname 0.0403 43 H11 -2.6810 -9.5182 4.2315 H 1 noname 0.0403 44 H12 -6.4026 -3.5420 1.0686 H 1 noname 0.0474 45 H13 -6.2988 -1.7663 1.1356 H 1 noname 0.0474 46 H14 -8.5176 -2.5579 1.9094 H 1 noname 0.0243 47 H15 -7.7284 -3.5435 3.1640 H 1 noname 0.0243 48 H16 -7.6245 -1.7678 3.2310 H 1 noname 0.0243 49 H17 -6.6861 -6.0702 0.2072 H 1 noname 0.0652 50 H18 -9.2104 -8.8252 -2.8375 H 1 noname 0.0685 51 H19 -8.9734 -6.6388 0.7104 H 1 noname 0.0654 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 25 1 5 2 28 1 6 3 32 1 7 4 18 1 8 4 27 1 9 5 16 2 10 8 15 1 11 8 16 1 12 8 24 1 13 9 14 1 14 9 21 1 15 9 36 1 16 10 19 1 17 10 40 1 18 11 12 1 19 11 13 1 20 11 15 2 21 12 14 2 22 12 20 1 23 13 17 1 24 13 18 2 25 14 16 1 26 15 33 1 27 17 19 2 28 17 34 1 29 18 22 1 30 19 23 1 31 20 21 2 32 20 35 1 33 21 37 1 34 22 23 2 35 22 38 1 36 23 39 1 37 24 41 1 38 24 42 1 39 24 43 1 40 25 26 1 41 25 44 1 42 25 45 1 43 26 46 1 44 26 47 1 45 26 48 1 46 27 28 2 47 27 29 1 48 28 30 1 49 29 31 2 50 29 49 1 51 30 32 2 52 30 50 1 53 31 32 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1