@MOLECULE 125508 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 6.0928 -3.0297 -0.4075 S 1 noname -0.0416 2 O1 7.1018 -3.0504 -1.6362 O.2 1 noname -0.1908 3 O2 6.8517 -2.5189 0.8930 O.2 1 noname -0.1908 4 N1 5.5045 -4.5804 -0.1399 N.3 1 noname 0.0886 5 C1 4.7217 -1.9231 -0.7756 C.3 1 noname 0.0605 6 C2 4.9243 -4.6359 1.0668 C.2 1 noname -0.0003 7 C3 3.5387 -4.3526 1.2628 C.2 1 noname -0.0133 8 C4 5.6504 -4.9839 2.2523 C.2 1 noname -0.0266 9 N2 2.9602 -4.4151 2.5117 N.2 1 noname -0.2637 10 C5 2.7158 -3.9882 0.1132 C.3 1 noname 0.0321 11 C6 5.0493 -5.0501 3.5578 C.2 1 noname -0.0071 12 C7 3.6725 -4.7499 3.6320 C.2 1 noname -0.0198 13 N3 5.7952 -5.3891 4.6560 N.3 1 noname 0.0145 14 C8 5.8068 -5.6043 6.0285 C.2 1 noname 0.0624 15 N4 7.1162 -5.9364 6.2586 N.2 1 noname -0.2486 16 C9 4.9034 -5.5773 7.1752 C.2 1 noname 0.0100 17 C10 7.6470 -6.2454 7.4778 C.2 1 noname 0.0086 18 C11 3.5095 -5.2795 7.2896 C.2 1 noname 0.0827 19 C12 5.4917 -5.9067 8.4420 C.2 1 noname -0.0056 20 C13 6.8381 -6.2405 8.6285 C.2 1 noname -0.0421 21 N5 2.8694 -5.3238 8.5113 N.2 1 noname -0.2174 22 N6 2.7602 -4.9430 6.2124 N.2 1 noname -0.2388 23 C14 1.5519 -5.0466 8.6476 C.2 1 noname 0.0964 24 C15 1.4338 -4.6573 6.3072 C.2 1 noname 0.0686 25 N7 0.8497 -4.7147 7.5317 N.2 1 noname -0.2276 26 N8 0.9568 -5.0976 9.8471 N.3 1 noname -0.0771 27 C16 0.6584 -4.2984 5.1233 C.3 1 noname 0.0696 28 H1 5.4998 -5.4357 -0.6770 H 1 noname 0.1502 29 H2 4.2814 -1.5677 0.1560 H 1 noname 0.0440 30 H3 5.0857 -1.0732 -1.3529 H 1 noname 0.0440 31 H4 3.9678 -2.4582 -1.3529 H 1 noname 0.0440 32 H5 6.7124 -5.2095 2.1563 H 1 noname 0.0657 33 H6 2.3617 -4.8927 -0.3815 H 1 noname 0.0296 34 H7 1.8620 -3.4000 0.4494 H 1 noname 0.0296 35 H8 3.3093 -3.4000 -0.5867 H 1 noname 0.0296 36 H9 3.1428 -4.7774 4.5843 H 1 noname 0.0856 37 H10 6.7298 -5.5466 4.3069 H 1 noname 0.1358 38 H11 8.7070 -6.4938 7.5320 H 1 noname 0.0839 39 H12 4.8655 -5.9031 9.3341 H 1 noname 0.0631 40 H13 7.2345 -6.4829 9.6145 H 1 noname 0.0639 41 H14 1.5161 -5.1169 10.6879 H 1 noname 0.1273 42 H15 -0.0510 -5.1169 9.9105 H 1 noname 0.1273 43 H16 0.3269 -5.2052 4.6174 H 1 noname 0.0312 44 H17 -0.2099 -3.7110 5.4221 H 1 noname 0.0312 45 H18 1.2791 -3.7110 4.4467 H 1 noname 0.0312 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 11 13 1 13 11 12 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 4 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 8 32 1 35 10 33 1 36 10 34 1 37 10 35 1 38 12 36 1 39 13 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1