@MOLECULE 50394866 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 4.0066 -6.5396 0.3098 O.3 1 noname -0.2487 2 C1 3.7854 -5.2235 0.5137 C.2 1 noname 0.0326 3 C2 2.9064 -7.1016 -0.3902 C.3 1 noname 0.0440 4 N1 4.2127 -4.3103 -0.4332 N.2 1 noname -0.2277 5 C3 3.1213 -4.8071 1.6915 C.2 1 noname 0.0027 6 C4 4.0294 -2.9384 -0.3094 C.2 1 noname 0.0077 7 C5 2.9408 -3.3935 1.8035 C.2 1 noname -0.0266 8 C6 3.3623 -2.4265 0.8588 C.2 1 noname -0.0101 9 N2 3.1634 -1.0784 1.0158 N.3 1 noname 0.0114 10 C7 2.6555 -0.0246 1.7989 C.2 1 noname 0.0522 11 N3 2.9697 1.0762 1.0339 N.2 1 noname -0.2504 12 C8 1.9631 0.2059 3.0594 C.2 1 noname 0.0080 13 C9 2.6855 2.3734 1.3587 C.2 1 noname 0.0029 14 C10 1.5006 -0.6903 4.0696 C.2 1 noname 0.0827 15 C11 1.6763 1.5810 3.3769 C.2 1 noname -0.0106 16 C12 2.0189 2.6699 2.5605 C.2 1 noname -0.0397 17 N4 0.8552 -0.2368 5.2066 N.2 1 noname -0.2174 18 N5 1.6836 -2.0302 3.9412 N.2 1 noname -0.2387 19 C13 1.6989 4.0428 2.9404 C.3 1 noname 0.0031 20 C14 0.4123 -1.0836 6.1721 C.2 1 noname 0.0964 21 C15 1.2450 -2.8962 4.9018 C.2 1 noname 0.0686 22 N6 0.6151 -2.4056 6.0036 N.2 1 noname -0.2276 23 N7 -0.2099 -0.6170 7.2633 N.3 1 noname -0.0771 24 C16 1.4498 -4.3336 4.7481 C.3 1 noname 0.0696 25 H1 2.1737 -7.4759 0.3248 H 1 noname 0.0535 26 H2 2.4456 -6.3376 -1.0164 H 1 noname 0.0535 27 H3 3.2553 -7.9227 -1.0164 H 1 noname 0.0535 28 H4 2.7785 -5.5140 2.4470 H 1 noname 0.0667 29 H5 4.3965 -2.2859 -1.1017 H 1 noname 0.0857 30 H6 2.4343 -3.0178 2.6925 H 1 noname 0.0641 31 H7 3.5752 -0.6861 0.1812 H 1 noname 0.1358 32 H8 2.9867 3.1612 0.6682 H 1 noname 0.0842 33 H9 1.1596 1.8158 4.3075 H 1 noname 0.0634 34 H10 1.6800 4.1240 4.0272 H 1 noname 0.0280 35 H11 2.4557 4.7167 2.5388 H 1 noname 0.0280 36 H12 0.7222 4.3126 2.5388 H 1 noname 0.0280 37 H13 0.3155 -0.4411 8.1078 H 1 noname 0.1273 38 H14 -1.2042 -0.4411 7.2414 H 1 noname 0.1273 39 H15 1.5160 -4.7984 5.7318 H 1 noname 0.0312 40 H16 0.6120 -4.7633 4.1989 H 1 noname 0.0312 41 H17 2.3742 -4.5122 4.1989 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 3 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 13 32 1 35 15 33 1 36 19 34 1 37 19 35 1 38 19 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1