@MOLECULE 50396301 47 51 1 SMALL USER_CHARGES @ATOM 1 N1 1.2501 0.4808 -1.8589 N.2 1 noname -0.2175 2 C1 0.8358 0.0629 -3.0947 C.2 1 noname 0.0978 3 C2 0.5160 0.1747 -0.7407 C.2 1 noname 0.0895 4 N2 -0.3227 -0.6494 -3.1947 N.2 1 noname -0.2315 5 N3 1.5563 0.3489 -4.1877 N.3 1 noname -0.0770 6 N4 -0.6632 -0.5145 -0.8806 N.2 1 noname -0.2387 7 C3 0.9657 0.5643 0.5610 C.2 1 noname -0.0951 8 C4 -1.0916 -0.9421 -2.1071 C.2 1 noname 0.0700 9 N5 0.3149 0.4472 1.7382 N.3 1 noname -0.0997 10 C5 2.1505 1.2282 0.9271 C.2 1 noname 0.0720 11 C6 -2.3370 -1.6909 -2.2481 C.3 1 noname 0.0698 12 C7 1.0681 1.0052 2.7364 C.2 1 noname 0.0252 13 C8 -0.9040 -0.1026 2.0091 C.2 1 noname -0.0572 14 N6 2.2113 1.4700 2.2458 N.2 1 noname -0.1915 15 N7 3.0877 1.8055 0.1525 N.3 1 noname 0.0261 16 C9 0.7125 1.0570 4.1044 C.2 1 noname 0.0163 17 C10 -1.3864 -0.1321 3.3537 C.2 1 noname -0.0161 18 C11 2.9457 3.1132 -0.2150 C.2 1 noname -0.0431 19 C12 -0.5384 0.4479 4.3655 C.2 1 noname 0.0176 20 C13 -2.6965 -0.7120 3.6267 C.2 1 noname 0.0181 21 N8 3.8788 3.7563 -0.9244 N.3 1 noname -0.0211 22 C14 1.8939 4.0078 -0.0074 C.2 1 noname -0.0076 23 C15 -3.2608 -0.7473 4.9392 C.2 1 noname 0.0276 24 C16 -3.5587 -1.2797 2.6242 C.2 1 noname 0.0235 25 N9 3.4914 4.9728 -1.1552 N.2 1 noname -0.3307 26 C17 2.2787 5.1936 -0.6260 C.2 1 noname 0.0107 27 N10 -4.4975 -1.2700 5.1971 N.2 1 noname -0.2257 28 C18 -2.4850 -0.2031 6.0499 C.3 1 noname 0.0377 29 N11 -4.7912 -1.7954 2.9098 N.2 1 noname -0.2293 30 C19 -5.2571 -1.7898 4.1907 C.2 1 noname 0.0509 31 H1 1.0976 0.4567 -5.0811 H 1 noname 0.1273 32 H2 2.5581 0.4567 -4.1182 H 1 noname 0.1273 33 H3 -2.7320 -1.9284 -1.2603 H 1 noname 0.0312 34 H4 -3.0630 -1.0890 -2.7946 H 1 noname 0.0312 35 H5 -2.1459 -2.6144 -2.7946 H 1 noname 0.0312 36 H6 -1.4766 -0.5071 1.1745 H 1 noname 0.0802 37 H7 3.8861 1.2651 -0.1487 H 1 noname 0.1371 38 H8 1.3343 1.5160 4.8731 H 1 noname 0.0659 39 H9 -0.8673 0.4241 5.4045 H 1 noname 0.0630 40 H10 4.7579 3.3744 -1.2429 H 1 noname 0.1765 41 H11 0.9633 3.8191 0.5278 H 1 noname 0.0670 42 H12 -3.2579 -1.3220 1.5774 H 1 noname 0.0847 43 H13 1.7267 6.1316 -0.6856 H 1 noname 0.0857 44 H14 -2.0726 -1.0213 6.6403 H 1 noname 0.0296 45 H15 -1.6720 0.4091 5.6596 H 1 noname 0.0296 46 H16 -3.1312 0.4091 6.6789 H 1 noname 0.0296 47 H17 -6.2415 -2.2027 4.4110 H 1 noname 0.1061 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 18 21 1 24 18 22 2 25 20 23 2 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 2 32 25 26 2 33 27 30 2 34 29 30 1 35 5 31 1 36 5 32 1 37 11 33 1 38 11 34 1 39 11 35 1 40 13 36 1 41 15 37 1 42 16 38 1 43 19 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 26 43 1 48 28 44 1 49 28 45 1 50 28 46 1 51 30 47 1 @SUBSTRUCTURE 1 noname 1