@MOLECULE 71316032 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.4016 -0.2941 0.4042 O.3 1 noname -0.3891 2 O2 -3.7137 -1.7704 -4.2895 O.3 1 noname -0.2778 3 O3 -7.8630 4.4487 5.9331 O.3 1 noname -0.2784 4 N1 -3.6012 -0.5197 1.8813 N.3 1 noname -0.3156 5 C1 0.0558 -1.5677 0.9285 C.3 1 noname 0.0729 6 C2 -1.5328 -1.5559 0.9943 C.3 1 noname 0.0355 7 C3 0.7257 -2.6180 -0.0778 C.3 1 noname -0.0235 8 C4 0.7093 -1.6059 2.3680 C.3 1 noname -0.0235 9 C5 1.9690 -3.4342 0.4220 C.3 1 noname -0.0505 10 C6 1.0012 -3.0477 2.8596 C.3 1 noname -0.0505 11 C7 1.9612 -3.8494 1.9293 C.3 1 noname -0.0531 12 C8 -2.1423 -0.4271 1.9020 C.3 1 noname 0.0049 13 C9 -2.1592 -1.5878 -0.3971 C.2 1 noname -0.0639 14 C10 -2.4988 -2.8580 -0.9906 C.2 1 noname -0.0478 15 C11 -2.3528 -0.3829 -1.1705 C.2 1 noname -0.0478 16 C12 -4.1682 0.5305 2.7258 C.3 1 noname -0.0007 17 C13 -3.0182 -2.9325 -2.3164 C.2 1 noname -0.0302 18 C14 -2.8921 -0.4320 -2.4881 C.2 1 noname -0.0302 19 C15 -5.6950 0.4336 2.7041 C.3 1 noname 0.0109 20 C16 -3.2106 -1.7109 -3.0381 C.2 1 noname -0.0027 21 C17 -6.2613 1.4823 3.5474 C.2 1 noname -0.0676 22 C18 -7.6398 1.5949 3.6849 C.2 1 noname -0.0531 23 C19 -5.4217 2.3680 4.2128 C.2 1 noname -0.0531 24 C20 -5.1306 -1.6948 -4.2341 C.3 1 noname 0.0423 25 C21 -8.1789 2.5933 4.4878 C.2 1 noname -0.0319 26 C22 -5.9608 3.3664 5.0158 C.2 1 noname -0.0319 27 C23 -7.3394 3.4791 5.1533 C.2 1 noname -0.0070 28 C24 -8.0840 5.6151 5.1538 C.3 1 noname 0.0423 29 H1 -1.8205 -2.4619 1.5404 H 1 noname 0.0395 30 H2 -0.0361 -3.3053 -0.4457 H 1 noname 0.0296 31 H3 1.0181 -2.0795 -0.9792 H 1 noname 0.0296 32 H4 0.0516 -1.1059 3.0790 H 1 noname 0.0296 33 H5 1.6733 -1.1040 2.2856 H 1 noname 0.0296 34 H6 2.0945 -4.3214 -0.1986 H 1 noname 0.0267 35 H7 2.8194 -2.7613 0.3121 H 1 noname 0.0267 36 H8 0.0628 -3.5914 2.9686 H 1 noname 0.0267 37 H9 1.4483 -3.0110 3.8530 H 1 noname 0.0267 38 H10 1.7421 -4.9140 2.0118 H 1 noname 0.0266 39 H11 2.9838 -3.7027 2.2769 H 1 noname 0.0266 40 H12 -1.8347 0.5482 1.5248 H 1 noname 0.0435 41 H13 -1.7849 -0.5505 2.9244 H 1 noname 0.0435 42 H14 1.3765 -0.2239 0.3328 H 1 noname 0.2108 43 H15 -3.8896 -1.4341 2.2350 H 1 noname 0.1222 44 H16 -2.3655 -3.7152 -0.4541 H 1 noname 0.0626 45 H17 -2.0990 0.5185 -0.7661 H 1 noname 0.0626 46 H18 -3.8607 1.5057 2.3486 H 1 noname 0.0431 47 H19 -3.8109 0.4071 3.7481 H 1 noname 0.0431 48 H20 -3.2465 -3.8321 -2.7395 H 1 noname 0.0650 49 H21 -3.0463 0.4223 -3.0236 H 1 noname 0.0650 50 H22 -6.0524 0.5569 1.6817 H 1 noname 0.0329 51 H23 -6.0026 -0.5417 3.0813 H 1 noname 0.0329 52 H24 -8.2559 0.9450 3.1966 H 1 noname 0.0626 53 H25 -4.4101 2.2853 4.1120 H 1 noname 0.0626 54 H26 -5.5368 -1.7429 -5.2445 H 1 noname 0.0535 55 H27 -5.5163 -2.5286 -3.6474 H 1 noname 0.0535 56 H28 -5.4263 -0.7550 -3.7680 H 1 noname 0.0535 57 H29 -9.1906 2.6760 4.5887 H 1 noname 0.0650 58 H30 -5.3448 4.0164 5.5041 H 1 noname 0.0650 59 H31 -8.5067 6.3980 5.7835 H 1 noname 0.0535 60 H32 -8.7774 5.3855 4.3448 H 1 noname 0.0535 61 H33 -7.1375 5.9570 4.7351 H 1 noname 0.0535 @BOND 1 1 5 1 2 1 42 1 3 2 20 1 4 2 24 1 5 3 27 1 6 3 28 1 7 4 12 1 8 4 16 1 9 4 43 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 12 1 14 6 13 1 15 6 29 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 10 1 20 8 32 1 21 8 33 1 22 9 11 1 23 9 34 1 24 9 35 1 25 10 11 1 26 10 36 1 27 10 37 1 28 11 38 1 29 11 39 1 30 12 40 1 31 12 41 1 32 13 14 2 33 13 15 1 34 14 17 1 35 14 44 1 36 15 18 2 37 15 45 1 38 16 19 1 39 16 46 1 40 16 47 1 41 17 20 2 42 17 48 1 43 18 20 1 44 18 49 1 45 19 21 1 46 19 50 1 47 19 51 1 48 21 22 2 49 21 23 1 50 22 25 1 51 22 52 1 52 23 26 2 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 28 59 1 62 28 60 1 63 28 61 1 @SUBSTRUCTURE 1 noname 1