@MOLECULE 50093069 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9351 1.3949 1.5549 O.2 1 noname -0.2677 2 C1 -1.9857 2.0399 1.3483 C.2 1 noname 0.1484 3 N1 -2.5611 2.9009 2.3506 N.3 1 noname -0.0938 4 C2 -2.7469 1.9599 -0.0042 C.3 1 noname 0.0760 5 C3 -3.6553 3.7401 2.1040 C.2 1 noname 0.0579 6 C4 -2.0549 2.6849 3.6637 C.3 1 noname 0.0154 7 N2 -3.8677 2.8577 -0.1038 N.3 1 noname -0.0862 8 N3 -4.2305 4.5680 3.0348 N.2 1 noname -0.2077 9 C5 -4.3143 3.7080 0.8604 C.2 1 noname 0.0754 10 C6 -2.8518 1.6138 4.4246 C.3 1 noname -0.0233 11 C7 -5.3443 5.3479 2.8688 C.2 1 noname 0.0188 12 N4 -5.4092 4.4879 0.6400 N.2 1 noname -0.2381 13 C8 -2.1643 1.2876 5.7707 C.3 1 noname -0.0254 14 C9 -4.3737 1.9046 4.4627 C.3 1 noname -0.0254 15 C10 -5.8280 6.1520 3.9704 C.2 1 noname 0.0076 16 C11 -5.9437 5.3136 1.5857 C.2 1 noname 0.0315 17 C12 -3.1867 0.9788 6.9411 C.3 1 noname 0.0470 18 C13 -4.8193 2.5733 5.7982 C.3 1 noname 0.0470 19 C14 -4.8926 6.5238 4.9776 C.2 1 noname 0.0328 20 C15 -7.1871 6.5894 4.1033 C.2 1 noname -0.0078 21 O2 -4.3755 1.8286 6.9804 O.3 1 noname -0.3812 22 N5 -5.3350 7.2707 6.0281 N.2 1 noname -0.2209 23 C16 -3.4940 6.1149 4.8872 C.3 1 noname 0.0385 24 C17 -7.6442 7.3579 5.2056 C.2 1 noname 0.0058 25 C18 -6.6445 7.6730 6.1645 C.2 1 noname 0.0412 26 C19 -6.9150 8.3212 7.3719 C.2 1 noname 0.1001 27 N6 -6.1252 9.2487 7.9274 N.2 1 noname -0.2603 28 N7 -7.8943 7.9982 8.2252 N.2 1 noname -0.1799 29 N8 -6.5856 9.4903 9.1106 N.3 1 noname 0.0008 30 C20 -7.6699 8.7316 9.3254 C.2 1 noname -0.0083 31 H1 -2.0613 2.2989 -0.7808 H 1 noname 0.0529 32 H2 -3.1918 0.9667 -0.0657 H 1 noname 0.0529 33 H3 -1.0465 2.2995 3.5128 H 1 noname 0.0443 34 H4 -2.2042 3.6339 4.1787 H 1 noname 0.0443 35 H5 -4.4081 2.8957 -0.9562 H 1 noname 0.1303 36 H6 -2.8179 0.6803 3.8628 H 1 noname 0.0318 37 H7 -1.6080 0.3665 5.5972 H 1 noname 0.0293 38 H8 -1.6365 2.1977 6.0555 H 1 noname 0.0293 39 H9 -4.5597 2.6378 3.6779 H 1 noname 0.0293 40 H10 -4.8667 0.9331 4.4290 H 1 noname 0.0293 41 H11 -6.8120 5.9197 1.3273 H 1 noname 0.0863 42 H12 -3.5857 -0.0195 6.7614 H 1 noname 0.0566 43 H13 -2.6761 1.2012 7.8781 H 1 noname 0.0566 44 H14 -4.3087 3.5341 5.8638 H 1 noname 0.0566 45 H15 -5.9079 2.5312 5.8323 H 1 noname 0.0566 46 H16 -7.9075 6.3249 3.3292 H 1 noname 0.0631 47 H17 -3.0848 5.9952 5.8903 H 1 noname 0.0296 48 H18 -3.4263 5.1678 4.3518 H 1 noname 0.0296 49 H19 -2.9267 6.8762 4.3518 H 1 noname 0.0296 50 H20 -8.6804 7.6804 5.3075 H 1 noname 0.0646 51 H21 -6.1725 10.1525 9.7516 H 1 noname 0.1766 52 H22 -8.2663 8.7141 10.2376 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 22 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 4 31 1 36 4 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 10 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 20 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1