@MOLECULE 86278184 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 4.8847 4.2568 -1.0037 O.3 1 noname -0.3869 2 O2 3.9757 -2.9698 -1.0859 O.2 1 noname -0.2781 3 O3 0.6829 -4.0439 2.0136 O.2 1 noname -0.2631 4 O4 3.3526 7.4760 -4.7583 O.3 1 noname -0.2857 5 N1 3.7336 -0.1858 -0.1661 N.3 1 noname 0.0025 6 N2 3.2184 2.2029 0.4792 N.3 1 noname -0.0817 7 N3 1.4175 -1.8916 1.8738 N.3 1 noname -0.0872 8 N4 2.2917 0.3092 1.4366 N.2 1 noname -0.2137 9 N5 2.3248 -3.5964 0.4270 N.3 1 noname 0.1015 10 C1 3.1716 0.8313 0.5713 C.2 1 noname 0.0185 11 C2 3.1024 -1.3240 0.2318 C.2 1 noname -0.0469 12 C3 3.0413 2.7240 -0.8373 C.3 1 noname 0.0357 13 C4 2.2237 -1.0031 1.2515 C.2 1 noname 0.0813 14 C5 3.4885 4.1402 -1.2352 C.3 1 noname 0.0923 15 C6 3.1591 -2.6725 -0.1697 C.2 1 noname 0.0655 16 C7 4.8860 -0.2280 -1.0722 C.3 1 noname -0.0460 17 C8 1.4514 -3.2050 1.4546 C.2 1 noname 0.0933 18 C9 3.0807 3.0654 1.6330 C.3 1 noname -0.0057 19 C10 3.1728 4.4614 -2.6535 C.2 1 noname -0.0328 20 C11 0.5572 -1.4077 2.9399 C.3 1 noname 0.0022 21 C12 2.3709 -4.9771 -0.0118 C.3 1 noname 0.0038 22 C13 3.4255 5.7836 -3.0756 C.2 1 noname -0.0199 23 C14 2.6008 3.5518 -3.5924 C.2 1 noname -0.0605 24 C15 3.1099 6.1906 -4.3836 C.2 1 noname 0.0014 25 C16 2.2886 3.9487 -4.9021 C.2 1 noname -0.0491 26 C17 2.5428 5.2725 -5.2984 C.2 1 noname -0.0319 27 H1 1.9846 2.5897 -1.1495 H 1 noname 0.0466 28 H2 3.6124 2.1233 -1.5234 H 1 noname 0.0466 29 H3 2.9889 4.8579 -0.6018 H 1 noname 0.0665 30 H4 5.0219 0.5199 -1.8637 H 1 noname 0.0437 31 H5 4.9776 -1.2276 -1.4972 H 1 noname 0.0437 32 H6 5.7462 -0.0311 -0.4323 H 1 noname 0.0437 33 H7 3.1499 4.1068 1.3186 H 1 noname 0.0399 34 H8 2.1128 2.8914 2.1033 H 1 noname 0.0399 35 H9 3.8756 2.8477 2.3463 H 1 noname 0.0399 36 H10 -0.4845 -1.5950 2.6793 H 1 noname 0.0404 37 H11 0.7992 -1.9282 3.8665 H 1 noname 0.0404 38 H12 0.7115 -0.3370 3.0735 H 1 noname 0.0404 39 H13 1.3915 -5.2713 -0.3891 H 1 noname 0.0405 40 H14 2.6438 -5.6163 0.8279 H 1 noname 0.0405 41 H15 3.1120 -5.0820 -0.8042 H 1 noname 0.0405 42 H16 3.8285 6.4686 -2.4175 H 1 noname 0.0653 43 H17 2.3782 2.5791 -3.3566 H 1 noname 0.0626 44 H18 5.3619 3.5925 -1.5435 H 1 noname 0.2109 45 H19 1.8779 3.2718 -5.5629 H 1 noname 0.0623 46 H20 2.3185 5.5608 -6.2509 H 1 noname 0.0650 47 H21 3.0803 7.6012 -5.6914 H 1 noname 0.2181 @BOND 1 1 14 1 2 1 44 1 3 2 15 2 4 3 17 2 5 4 24 1 6 4 47 1 7 5 10 1 8 5 11 1 9 5 16 1 10 6 10 1 11 6 12 1 12 6 18 1 13 7 13 1 14 7 17 1 15 7 20 1 16 8 10 2 17 8 13 1 18 9 15 1 19 9 17 1 20 9 21 1 21 11 13 2 22 11 15 1 23 12 14 1 24 12 27 1 25 12 28 1 26 14 19 1 27 14 29 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 33 1 32 18 34 1 33 18 35 1 34 19 22 2 35 19 23 1 36 20 36 1 37 20 37 1 38 20 38 1 39 21 39 1 40 21 40 1 41 21 41 1 42 22 24 1 43 22 42 1 44 23 25 2 45 23 43 1 46 24 26 2 47 25 26 1 48 25 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1