@MOLECULE 125342 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.7929 -4.9411 -1.8098 O.3 1 noname -0.2666 2 C1 3.4747 -4.3357 -0.6459 C.2 1 noname 0.0244 3 C2 5.1937 -5.1691 -1.8572 C.3 1 noname 0.0424 4 C3 3.1533 -5.0998 0.4699 C.2 1 noname 0.0021 5 C4 3.4685 -2.9481 -0.5633 C.2 1 noname -0.0183 6 O2 3.1594 -6.4474 0.3897 O.3 1 noname -0.2712 7 C5 2.8257 -4.4764 1.6683 C.2 1 noname -0.0228 8 C6 3.1409 -2.3247 0.6351 C.2 1 noname -0.0329 9 C7 1.8723 -6.9042 0.0009 C.3 1 noname 0.0424 10 C8 2.8195 -3.0888 1.7509 C.2 1 noname -0.0581 11 N1 3.1345 -0.9035 0.7197 N.3 1 noname 0.0074 12 C9 2.8892 0.0804 1.6395 C.2 1 noname 0.0623 13 N2 3.0873 1.2713 0.9827 N.2 1 noname -0.2490 14 C10 2.4965 0.0826 3.0433 C.2 1 noname 0.0095 15 C11 2.9445 2.5081 1.5471 C.2 1 noname 0.0085 16 C12 2.2547 -1.0864 3.8571 C.2 1 noname 0.0827 17 C13 2.3499 1.3843 3.6242 C.2 1 noname -0.0056 18 C14 2.5654 2.5925 2.9059 C.2 1 noname -0.0425 19 N3 1.8840 -1.0355 5.1845 N.2 1 noname -0.2174 20 N4 2.3964 -2.3235 3.2966 N.2 1 noname -0.2388 21 C15 1.6721 -2.1873 5.8922 C.2 1 noname 0.0964 22 C16 2.1907 -3.4849 3.9817 C.2 1 noname 0.0686 23 N5 1.8262 -3.4048 5.2884 N.2 1 noname -0.2276 24 N6 1.3123 -2.1222 7.1813 N.3 1 noname -0.0771 25 C17 2.3576 -4.7799 3.3285 C.3 1 noname 0.0696 26 H1 5.5860 -5.2329 -0.8423 H 1 noname 0.0535 27 H2 5.3922 -6.1031 -2.3829 H 1 noname 0.0535 28 H3 5.6781 -4.3462 -2.3829 H 1 noname 0.0535 29 H4 3.7205 -2.3489 -1.4382 H 1 noname 0.0667 30 H5 2.5737 -5.0756 2.5432 H 1 noname 0.0651 31 H6 1.2779 -7.1152 0.8899 H 1 noname 0.0535 32 H7 1.3779 -6.1353 -0.5927 H 1 noname 0.0535 33 H8 1.9732 -7.8128 -0.5927 H 1 noname 0.0535 34 H9 2.5626 -2.6000 2.6906 H 1 noname 0.0640 35 H10 3.3826 -0.4494 -0.1476 H 1 noname 0.1357 36 H11 3.1259 3.3930 0.9371 H 1 noname 0.0839 37 H12 2.0578 1.4597 4.6716 H 1 noname 0.0631 38 H13 2.4427 3.5630 3.3869 H 1 noname 0.0639 39 H14 2.0192 -2.0977 7.9023 H 1 noname 0.1273 40 H15 0.3342 -2.0977 7.4320 H 1 noname 0.1273 41 H16 2.4580 -5.5582 4.0850 H 1 noname 0.0312 42 H17 1.4871 -4.9880 2.7064 H 1 noname 0.0312 43 H18 3.2525 -4.7603 2.7064 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 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 20 1 21 17 18 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1