@MOLECULE 50396307 48 52 1 SMALL USER_CHARGES @ATOM 1 N1 1.2492 0.4796 -1.8567 N.2 1 noname -0.2175 2 C1 0.8344 0.0623 -3.0925 C.2 1 noname 0.0978 3 C2 0.5144 0.1728 -0.7392 C.2 1 noname 0.0895 4 N2 -0.3245 -0.6498 -3.1920 N.2 1 noname -0.2315 5 N3 1.5545 0.3485 -4.1857 N.3 1 noname -0.0770 6 N4 -0.6645 -0.5156 -0.8779 N.2 1 noname -0.2387 7 C3 0.9640 0.5627 0.5616 C.2 1 noname -0.0950 8 C4 -1.0939 -0.9429 -2.1042 C.2 1 noname 0.0700 9 N5 0.3132 0.4445 1.7387 N.3 1 noname -0.0998 10 C5 2.1488 1.2259 0.9262 C.2 1 noname 0.0720 11 C6 -2.3397 -1.6911 -2.2450 C.3 1 noname 0.0698 12 C7 1.0682 1.0021 2.7354 C.2 1 noname 0.0218 13 C8 -0.9055 -0.1038 2.0155 C.2 1 noname -0.0612 14 N6 2.2112 1.4673 2.2447 N.2 1 noname -0.1918 15 N7 3.0859 1.8038 0.1520 N.3 1 noname 0.0261 16 C9 0.7191 1.0566 4.1050 C.2 1 noname 0.0153 17 C10 -1.3856 -0.1323 3.3614 C.2 1 noname -0.0176 18 C11 2.9458 3.1118 -0.2158 C.2 1 noname -0.0431 19 C12 -0.5309 0.4486 4.3681 C.2 1 noname 0.0139 20 C13 -2.6980 -0.7109 3.6465 C.2 1 noname -0.0154 21 N8 3.8780 3.7549 -0.9255 N.3 1 noname -0.0211 22 C14 1.8942 4.0064 -0.0078 C.2 1 noname -0.0076 23 C15 -3.2352 -0.7308 4.9794 C.2 1 noname 0.0112 24 C16 -3.5577 -1.2799 2.6280 C.2 1 noname -0.0316 25 N9 3.4907 4.9718 -1.1563 N.2 1 noname -0.3307 26 C17 2.2784 5.1921 -0.6260 C.2 1 noname 0.0107 27 N10 -4.4811 -1.2625 5.2099 N.2 1 noname -0.2606 28 C18 -2.4573 -0.1861 6.0884 C.3 1 noname 0.0350 29 C19 -4.8468 -1.8301 2.8640 C.2 1 noname -0.0352 30 C20 -5.2704 -1.7932 4.2173 C.2 1 noname -0.0064 31 H1 1.0954 0.4563 -5.0789 H 1 noname 0.1273 32 H2 2.5564 0.4563 -4.1166 H 1 noname 0.1273 33 H3 -2.7347 -1.9283 -1.2571 H 1 noname 0.0312 34 H4 -3.0655 -1.0888 -2.7914 H 1 noname 0.0312 35 H5 -2.1491 -2.6147 -2.7914 H 1 noname 0.0312 36 H6 -1.4807 -0.5085 1.1827 H 1 noname 0.0802 37 H7 3.8840 1.2629 -0.1491 H 1 noname 0.1371 38 H8 1.3432 1.5157 4.8717 H 1 noname 0.0659 39 H9 -0.8549 0.4264 5.4086 H 1 noname 0.0630 40 H10 4.7568 3.3728 -1.2446 H 1 noname 0.1765 41 H11 0.9637 3.8177 0.5277 H 1 noname 0.0670 42 H12 -3.2047 -1.2954 1.5968 H 1 noname 0.0630 43 H13 1.7262 6.1300 -0.6847 H 1 noname 0.0857 44 H14 -2.0435 -1.0041 6.6782 H 1 noname 0.0296 45 H15 -1.6452 0.4261 5.6963 H 1 noname 0.0296 46 H16 -3.1023 0.4261 6.7185 H 1 noname 0.0296 47 H17 -5.4632 -2.2483 2.0682 H 1 noname 0.0638 48 H18 -6.2437 -2.1895 4.5068 H 1 noname 0.0839 @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 29 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1