@MOLECULE 50177666 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9716 -4.8653 -3.0873 O.3 1 noname -0.3786 2 C1 -1.1739 -3.4935 -3.5510 C.3 1 noname 0.0599 3 C2 -1.8076 -5.4454 -2.0371 C.3 1 noname 0.0599 4 C3 -1.7009 -2.4910 -2.4685 C.3 1 noname 0.0282 5 C4 -2.6728 -4.4418 -1.2192 C.3 1 noname 0.0282 6 N1 -2.0297 -3.1547 -1.2270 N.3 1 noname -0.0795 7 C5 -1.6693 -2.6508 -0.0221 C.2 1 noname 0.0769 8 N2 -0.6001 -3.1953 0.5963 N.2 1 noname -0.2521 9 C6 -2.3925 -1.6812 0.7080 C.2 1 noname 0.0140 10 C7 -0.2258 -2.8782 1.8714 C.2 1 noname 0.0712 11 N3 -3.4663 -0.9557 0.4356 N.2 1 noname -0.2070 12 C8 -2.0049 -1.3774 2.0009 C.2 1 noname 0.1254 13 N4 -0.9519 -1.9638 2.5783 N.2 1 noname -0.2407 14 C9 0.8998 -3.5050 2.4584 C.2 1 noname -0.0038 15 C10 -3.7325 -0.2159 1.5344 C.2 1 noname -0.0201 16 N5 -2.8381 -0.4684 2.5075 N.3 1 noname 0.0281 17 C11 1.3171 -3.2116 3.7910 C.2 1 noname 0.0472 18 C12 1.6859 -4.4629 1.7499 C.2 1 noname 0.0432 19 C13 -4.8396 0.7289 1.6501 C.3 1 noname 0.1148 20 C14 -2.7918 0.1077 3.7936 C.3 1 noname -0.0238 21 N6 2.4056 -3.8212 4.3337 N.2 1 noname -0.2375 22 C15 0.5651 -2.2432 4.5837 C.3 1 noname 0.0430 23 N7 2.7670 -5.0476 2.3329 N.2 1 noname -0.2409 24 O2 -6.0690 0.0419 1.4682 O.3 1 noname -0.3826 25 C16 -4.6983 1.8136 0.5804 C.3 1 noname -0.0292 26 C17 -4.8164 1.3743 3.0371 C.3 1 noname -0.0292 27 C18 -3.6204 -0.7390 4.7618 C.3 1 noname 0.0594 28 C19 3.1398 -4.7391 3.6202 C.2 1 noname 0.0934 29 O3 -3.5738 -0.1588 6.0570 O.3 1 noname -0.3946 30 N8 4.2086 -5.3276 4.1740 N.3 1 noname -0.0785 31 H1 -0.1759 -3.1582 -3.8332 H 1 noname 0.0580 32 H2 -1.9537 -3.5806 -4.3075 H 1 noname 0.0580 33 H3 -2.5029 -6.0884 -2.5768 H 1 noname 0.0580 34 H4 -1.0923 -5.8808 -1.3393 H 1 noname 0.0580 35 H5 -0.8820 -1.8180 -2.2144 H 1 noname 0.0459 36 H6 -2.6480 -2.0865 -2.8256 H 1 noname 0.0459 37 H7 -3.6170 -4.2991 -1.7448 H 1 noname 0.0459 38 H8 -2.6720 -4.7619 -0.1773 H 1 noname 0.0459 39 H9 1.4524 -4.7586 0.7271 H 1 noname 0.0848 40 H10 -1.7471 0.0485 4.0988 H 1 noname 0.0497 41 H11 -3.2757 1.0792 3.6921 H 1 noname 0.0497 42 H12 0.7201 -2.4429 5.6440 H 1 noname 0.0296 43 H13 0.9097 -1.2360 4.3495 H 1 noname 0.0296 44 H14 -0.4961 -2.3278 4.3495 H 1 noname 0.0296 45 H15 -6.4473 -0.1695 2.3248 H 1 noname 0.2114 46 H16 -4.5720 2.7837 1.0611 H 1 noname 0.0264 47 H17 -3.8287 1.6001 -0.0410 H 1 noname 0.0264 48 H18 -5.5937 1.8299 -0.0410 H 1 noname 0.0264 49 H19 -4.8037 0.5958 3.7999 H 1 noname 0.0264 50 H20 -3.9247 1.9934 3.1349 H 1 noname 0.0264 51 H21 -5.7044 1.9934 3.1647 H 1 noname 0.0264 52 H22 -4.6643 -0.6796 4.4540 H 1 noname 0.0580 53 H23 -3.1357 -1.7103 4.8607 H 1 noname 0.0580 54 H24 -3.5500 -0.8541 6.7185 H 1 noname 0.2100 55 H25 4.1895 -6.3156 4.3828 H 1 noname 0.1273 56 H26 5.0333 -4.7832 4.3828 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 16 20 1 23 17 21 1 24 17 22 1 25 18 23 2 26 19 24 1 27 19 25 1 28 19 26 1 29 20 27 1 30 21 28 2 31 23 28 1 32 27 29 1 33 28 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 29 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1