@MOLECULE 50341071 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -5.8519 5.7115 0.3698 O.3 1 noname -0.2855 2 C1 -4.6912 5.1694 0.7957 C.2 1 noname -0.0033 3 C2 -4.0021 4.2761 -0.0162 C.2 1 noname -0.0286 4 C3 -4.1853 5.5046 2.0462 C.2 1 noname -0.0528 5 C4 -2.8070 3.7179 0.4224 C.2 1 noname -0.0217 6 C5 -2.9902 4.9464 2.4848 C.2 1 noname -0.0534 7 N1 -2.1427 2.8568 -0.3603 N.3 1 noname 0.0147 8 C6 -2.3011 4.0531 1.6729 C.2 1 noname -0.0679 9 C7 -1.0286 2.4527 0.2651 C.2 1 noname 0.0107 10 N2 -0.0347 3.2745 0.6655 N.2 1 noname -0.2338 11 N3 -0.7496 1.1682 0.5795 N.3 1 noname -0.0012 12 C8 0.9034 2.5001 1.2450 C.2 1 noname 0.0067 13 C9 -1.5017 0.0956 0.2979 C.2 1 noname 0.1110 14 C10 0.4284 1.1733 1.2294 C.2 1 noname -0.0681 15 C11 2.1519 2.8566 1.8387 C.2 1 noname -0.0099 16 N4 -2.2761 0.0887 -0.7957 N.2 1 noname -0.1944 17 N5 -1.4795 -0.9702 1.1099 N.2 1 noname -0.2210 18 C12 1.1407 0.1046 1.8601 C.2 1 noname -0.0358 19 C13 2.8916 1.7945 2.4362 C.2 1 noname -0.0437 20 C14 -3.0282 -0.9840 -1.0773 C.2 1 noname 0.1027 21 C15 -2.2317 -2.0428 0.8283 C.2 1 noname 0.0682 22 C16 2.3857 0.4482 2.4639 C.2 1 noname -0.0472 23 N6 -3.0060 -2.0497 -0.2653 N.2 1 noname -0.2275 24 N7 -3.8026 -0.9909 -2.1709 N.3 1 noname 0.0329 25 C17 -5.0121 -0.5021 -1.8648 C.2 1 noname -0.0303 26 C18 -5.9931 -0.4104 -2.8453 C.2 1 noname -0.0552 27 C19 -5.2858 -0.0867 -0.5669 C.2 1 noname -0.0552 28 C20 -7.2478 0.0967 -2.5278 C.2 1 noname -0.0623 29 C21 -6.5405 0.4203 -0.2494 C.2 1 noname -0.0623 30 C22 -7.5215 0.5120 -1.2299 C.2 1 noname -0.0806 31 H1 -6.3858 5.9608 1.1277 H 1 noname 0.2181 32 H2 -4.3989 4.0132 -0.9968 H 1 noname 0.0666 33 H3 -4.7257 6.2051 2.6829 H 1 noname 0.0650 34 H4 -2.5934 5.2093 3.4654 H 1 noname 0.0624 35 H5 -2.4363 2.5584 -1.2795 H 1 noname 0.1370 36 H6 -1.3639 3.6155 2.0168 H 1 noname 0.0639 37 H7 2.5198 3.8827 1.8359 H 1 noname 0.0645 38 H8 0.7562 -0.9151 1.8795 H 1 noname 0.0643 39 H9 3.8621 2.0160 2.8802 H 1 noname 0.0623 40 H10 -2.2136 -2.9097 1.4888 H 1 noname 0.1064 41 H11 2.9625 -0.3344 2.9568 H 1 noname 0.0623 42 H12 -3.5185 -1.3145 -3.0845 H 1 noname 0.1373 43 H13 -5.7785 -0.7361 -3.8631 H 1 noname 0.0639 44 H14 -4.5165 -0.1586 0.2020 H 1 noname 0.0639 45 H15 -8.0171 0.1686 -3.2967 H 1 noname 0.0623 46 H16 -6.7551 0.7460 0.7684 H 1 noname 0.0623 47 H17 -8.5053 0.9096 -0.9809 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 1 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 7 35 1 40 8 36 1 41 15 37 1 42 18 38 1 43 19 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 26 43 1 48 27 44 1 49 28 45 1 50 29 46 1 51 30 47 1 @SUBSTRUCTURE 1 noname 1