@MOLECULE 50018267 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.7748 0.6354 1.4974 O.2 1 noname -0.2483 2 C1 1.2809 0.9831 0.4086 C.2 1 noname 0.1373 3 N1 1.9915 0.1455 -0.3931 N.3 1 noname -0.1020 4 N2 1.1805 2.2348 -0.0995 N.3 1 noname -0.1034 5 C2 2.2739 -1.2154 -0.1434 C.2 1 noname -0.0257 6 C3 2.3119 0.9140 -1.4883 C.2 1 noname 0.0318 7 C4 1.8354 2.2179 -1.2623 C.2 1 noname 0.0360 8 C5 0.5175 3.3344 0.4830 C.3 1 noname 0.0008 9 C6 1.2694 -2.1152 0.4047 C.2 1 noname -0.0289 10 C7 3.5450 -1.7827 -0.5288 C.2 1 noname -0.0289 11 C8 2.8945 0.6708 -2.7608 C.2 1 noname 0.0180 12 C9 2.0381 3.2806 -2.1799 C.2 1 noname 0.0279 13 C10 1.4852 -3.5222 0.4702 C.2 1 noname -0.0566 14 C11 3.7713 -3.1864 -0.5100 C.2 1 noname -0.0566 15 C12 3.2482 1.7621 -3.6414 C.2 1 noname 0.0411 16 C13 2.9373 -0.6170 -3.2884 C.2 1 noname -0.0113 17 N3 2.7791 3.0040 -3.2974 N.2 1 noname -0.2376 18 C14 2.7225 -4.0374 -0.0224 C.2 1 noname -0.0523 19 C15 3.9299 1.5573 -4.8805 C.2 1 noname -0.0081 20 C16 3.3918 -0.8968 -4.5944 C.2 1 noname -0.0333 21 C17 2.9289 -5.4827 -0.0306 C.3 1 noname -0.0022 22 C18 3.9970 0.1987 -5.3294 C.2 1 noname -0.0285 23 C19 3.0379 -2.2491 -5.0882 C.2 1 noname -0.0209 24 C20 3.2208 -2.5141 -6.4905 C.2 1 noname -0.0137 25 C21 2.3982 -3.2816 -4.2820 C.2 1 noname -0.0137 26 C22 2.7939 -3.7433 -7.0578 C.2 1 noname 0.0010 27 C23 1.9646 -4.5106 -4.8471 C.2 1 noname 0.0010 28 N4 2.2030 -4.6478 -6.2007 N.2 1 noname -0.2541 29 H1 0.5658 3.2542 1.5690 H 1 noname 0.0404 30 H2 0.9992 4.2591 0.1651 H 1 noname 0.0404 31 H3 -0.5251 3.3400 0.1651 H 1 noname 0.0404 32 H4 0.3239 -1.7223 0.7785 H 1 noname 0.0639 33 H5 4.3596 -1.1306 -0.8440 H 1 noname 0.0639 34 H6 1.6354 4.2824 -2.0304 H 1 noname 0.0857 35 H7 0.7259 -4.1851 0.8851 H 1 noname 0.0625 36 H8 4.7189 -3.5972 -0.8585 H 1 noname 0.0625 37 H9 2.6021 -1.4378 -2.6544 H 1 noname 0.0636 38 H10 4.3685 2.3806 -5.4443 H 1 noname 0.0645 39 H11 2.9810 -5.8481 0.9950 H 1 noname 0.0279 40 H12 2.0987 -5.9654 -0.5464 H 1 noname 0.0279 41 H13 3.8608 -5.7138 -0.5464 H 1 noname 0.0279 42 H14 4.5254 -0.0081 -6.2601 H 1 noname 0.0629 43 H15 3.6910 -1.7707 -7.1343 H 1 noname 0.0645 44 H16 2.2379 -3.1286 -3.2148 H 1 noname 0.0645 45 H17 2.9154 -3.9840 -8.1139 H 1 noname 0.0839 46 H18 1.4780 -5.3012 -4.2760 H 1 noname 0.0839 @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 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 8 29 1 34 8 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 12 34 1 39 13 35 1 40 14 36 1 41 16 37 1 42 19 38 1 43 21 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1