@MOLECULE 174343 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.1290 3.3647 -1.0767 O.3 1 noname -0.3783 2 C1 4.0750 3.7080 -0.1322 C.3 1 noname 0.0625 3 C2 4.7243 2.6438 -2.2832 C.3 1 noname 0.0600 4 C3 3.2881 2.4317 0.3083 C.3 1 noname 0.0380 5 C4 3.6289 1.5605 -2.0448 C.3 1 noname 0.0299 6 N1 3.5618 1.3118 -0.6201 N.3 1 noname -0.0528 7 C5 3.6141 2.2596 1.8107 C.3 1 noname -0.0468 8 C6 3.8243 0.0272 -0.2376 C.2 1 noname 0.0954 9 N2 4.9075 -0.6592 -0.6990 N.2 1 noname -0.2299 10 N3 2.9966 -0.5928 0.6339 N.2 1 noname -0.2366 11 C7 5.1906 -1.8899 -0.2444 C.2 1 noname 0.0515 12 C8 3.1785 -1.8435 1.0941 C.2 1 noname 0.0568 13 N4 6.3012 -2.5378 -0.6942 N.2 1 noname -0.2026 14 C9 4.3547 -2.5419 0.7103 C.2 1 noname -0.0102 15 N5 2.2111 -2.2910 1.9520 N.3 1 noname -0.0852 16 C10 6.6682 -3.7806 -0.2365 C.2 1 noname 0.0303 17 C11 4.7010 -3.8024 1.2300 C.2 1 noname -0.0132 18 C12 2.3231 -2.2509 3.4181 C.3 1 noname 0.0365 19 C13 0.9855 -2.7215 1.3152 C.3 1 noname 0.0284 20 C14 7.8430 -4.3983 -0.7459 C.2 1 noname -0.0168 21 C15 5.8694 -4.4310 0.7632 C.2 1 noname -0.0086 22 C16 0.9684 -1.8695 4.1088 C.3 1 noname 0.0625 23 C17 3.4118 -1.3274 4.0104 C.3 1 noname -0.0469 24 C18 -0.2088 -1.8938 1.8736 C.3 1 noname 0.0599 25 C19 8.9353 -3.5749 -1.1447 C.2 1 noname 0.0041 26 C20 7.9745 -5.8307 -0.8681 C.2 1 noname -0.0178 27 O2 -0.0499 -1.3310 3.2130 O.3 1 noname -0.3783 28 C21 10.1068 -4.2064 -1.6416 C.2 1 noname -0.0105 29 C22 9.1228 -6.4916 -1.3523 C.2 1 noname -0.0401 30 C23 11.1160 -3.4819 -2.2667 C.2 1 noname 0.0567 31 C24 10.1721 -5.6335 -1.7199 C.2 1 noname -0.0131 32 N6 12.3136 -3.9924 -2.6143 N.2 1 noname -0.1209 33 N7 10.9441 -2.2805 -2.8492 N.3 1 noname 0.0548 34 N8 12.7386 -3.2013 -3.5385 N.2 1 noname -0.0873 35 N9 11.9335 -2.1950 -3.6757 N.2 1 noname -0.1853 36 H1 4.5921 4.0983 0.7444 H 1 noname 0.0582 37 H2 3.3883 4.3458 -0.6888 H 1 noname 0.0582 38 H3 4.2820 3.4080 -2.9223 H 1 noname 0.0580 39 H4 5.6251 2.1201 -2.6032 H 1 noname 0.0580 40 H5 2.2032 2.4439 0.2039 H 1 noname 0.0493 41 H6 2.6625 1.9825 -2.3208 H 1 noname 0.0459 42 H7 3.9648 0.6269 -2.4962 H 1 noname 0.0459 43 H8 3.6664 1.1979 2.0519 H 1 noname 0.0247 44 H9 4.5725 2.7299 2.0307 H 1 noname 0.0247 45 H10 2.8330 2.7299 2.4082 H 1 noname 0.0247 46 H11 4.0748 -4.2835 1.9814 H 1 noname 0.0632 47 H12 2.6324 -3.2853 3.5679 H 1 noname 0.0492 48 H13 1.1031 -2.4741 0.2602 H 1 noname 0.0459 49 H14 0.8481 -3.7591 1.6196 H 1 noname 0.0459 50 H15 6.1504 -5.4032 1.1682 H 1 noname 0.0645 51 H16 0.5310 -2.7946 4.4841 H 1 noname 0.0582 52 H17 1.1807 -1.0494 4.7947 H 1 noname 0.0582 53 H18 3.3674 -1.3650 5.0988 H 1 noname 0.0247 54 H19 4.3936 -1.6616 3.6750 H 1 noname 0.0247 55 H20 3.2421 -0.3042 3.6750 H 1 noname 0.0247 56 H21 -0.3051 -1.0183 1.2315 H 1 noname 0.0580 57 H22 -1.0432 -2.5872 1.9784 H 1 noname 0.0580 58 H23 8.8762 -2.4890 -1.0714 H 1 noname 0.0637 59 H24 7.1391 -6.4646 -0.5708 H 1 noname 0.0629 60 H25 9.1935 -7.5761 -1.4355 H 1 noname 0.0623 61 H26 11.0866 -6.1004 -2.0858 H 1 noname 0.0630 62 H27 10.2240 -1.5887 -2.6979 H 1 noname 0.1791 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 30 32 2 37 30 33 1 38 32 34 1 39 33 35 1 40 34 35 2 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 24 57 1 63 25 58 1 64 26 59 1 65 29 60 1 66 31 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1