@MOLECULE 50341037 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3782 6.0269 -5.6756 O.2 1 noname -0.2773 2 C1 -0.0317 5.2830 -4.7327 C.2 1 noname 0.1271 3 N1 0.0179 5.7643 -3.4831 N.3 1 noname -0.1400 4 C2 0.3188 3.8898 -4.9928 C.3 1 noname 0.0098 5 C3 0.3893 4.9668 -2.4722 C.2 1 noname -0.0231 6 C4 0.1302 3.6025 -2.5320 C.2 1 noname -0.0317 7 C5 1.0338 5.5040 -1.3639 C.2 1 noname -0.0566 8 C6 0.5155 2.7753 -1.4834 C.2 1 noname -0.0231 9 C7 1.4190 4.6768 -0.3154 C.2 1 noname -0.0550 10 N2 0.2656 1.4601 -1.5410 N.3 1 noname 0.0141 11 C8 1.1599 3.3125 -0.3751 C.2 1 noname -0.0566 12 C9 0.7227 0.8695 -0.4284 C.2 1 noname 0.0107 13 N3 2.0130 0.8813 -0.0304 N.2 1 noname -0.2339 14 N4 -0.0462 0.1823 0.4453 N.3 1 noname -0.0013 15 C10 2.0735 0.1833 1.1207 C.2 1 noname 0.0066 16 C11 -1.3609 -0.0532 0.3384 C.2 1 noname 0.1040 17 C12 0.7620 -0.2198 1.4429 C.2 1 noname -0.0681 18 C13 3.1899 -0.1093 1.9611 C.2 1 noname -0.0099 19 N5 -1.9268 -0.1570 -0.8718 N.2 1 noname -0.2233 20 N6 -2.1098 -0.1851 1.4418 N.2 1 noname -0.2441 21 C14 0.4552 -0.8992 2.6641 C.2 1 noname -0.0358 22 C15 2.9044 -0.8212 3.1627 C.2 1 noname -0.0437 23 C16 -3.2416 -0.3925 -0.9787 C.2 1 noname 0.0931 24 C17 -3.4246 -0.4207 1.3349 C.2 1 noname 0.0654 25 C18 1.5600 -1.1909 3.5167 C.2 1 noname -0.0472 26 N7 -3.9905 -0.5244 0.1247 N.2 1 noname -0.2523 27 N8 -3.8075 -0.4963 -2.1889 N.3 1 noname -0.0767 28 C19 -4.2406 -0.5644 2.5370 C.3 1 noname 0.0700 29 H1 -0.2246 6.7281 -3.3031 H 1 noname 0.1370 30 H2 0.4507 3.3655 -4.0463 H 1 noname 0.0324 31 H3 -0.4794 3.4147 -5.5632 H 1 noname 0.0324 32 H4 1.2468 3.8490 -5.5632 H 1 noname 0.0324 33 H5 -0.3751 3.1813 -3.4011 H 1 noname 0.0656 34 H6 1.2370 6.5738 -1.3171 H 1 noname 0.0639 35 H7 1.9244 5.0980 0.5537 H 1 noname 0.0623 36 H8 -0.1958 0.9871 -2.3049 H 1 noname 0.1370 37 H9 1.4620 2.6638 0.4471 H 1 noname 0.0639 38 H10 4.2038 0.1938 1.6998 H 1 noname 0.0645 39 H11 -0.5640 -1.1791 2.9304 H 1 noname 0.0643 40 H12 3.7295 -1.0879 3.8232 H 1 noname 0.0623 41 H13 1.3731 -1.7070 4.4584 H 1 noname 0.0623 42 H14 -4.8131 -0.5353 -2.2745 H 1 noname 0.1273 43 H15 -3.2285 -0.5353 -3.0155 H 1 noname 0.1273 44 H16 -4.3869 -1.6228 2.7525 H 1 noname 0.0312 45 H17 -3.7357 -0.0888 3.3779 H 1 noname 0.0312 46 H18 -5.2084 -0.0888 2.3782 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 17 2 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 3 29 1 33 4 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1