@MOLECULE 71587328 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.6796 -0.0655 -2.4480 O.2 1 noname -0.2898 2 O2 6.0188 0.8072 -3.7362 O.3 1 noname -0.2138 3 O3 7.3543 1.6789 -2.2190 O.2 1 noname -0.2494 4 O4 4.1963 -4.6715 -2.9002 O.2 1 noname -0.2913 5 N1 4.7021 -0.2361 -1.4037 N.3 1 noname -0.0655 6 N2 3.6781 -3.0466 -1.5161 N.3 1 noname -0.0673 7 N3 0.7222 -0.4986 0.4921 N.3 1 noname -0.0483 8 N4 7.0371 5.3177 2.6913 N.3 1 noname -0.3304 9 N5 1.3061 1.3450 1.5434 N.2 1 noname -0.2418 10 N6 1.4790 -2.4103 -3.7453 N.3 1 noname -0.3229 11 C1 5.4545 1.5446 -0.0502 C.3 1 noname -0.0277 12 C2 5.1062 1.1269 -1.4917 C.3 1 noname 0.0999 13 C3 5.6482 3.0545 0.1133 C.3 1 noname -0.0501 14 C4 2.9403 -1.9353 -1.0670 C.3 1 noname 0.0930 15 C5 6.2716 3.4077 1.4652 C.3 1 noname -0.0408 16 C6 2.9099 -1.7686 0.4822 C.3 1 noname 0.0113 17 C7 3.4539 -0.6999 -1.6963 C.2 1 noname 0.0498 18 C8 2.0103 -0.6490 0.8479 C.2 1 noname -0.0675 19 C9 6.5992 4.8912 1.3717 C.3 1 noname -0.0076 20 C10 6.2156 1.2292 -2.4753 C.2 1 noname 0.1440 21 C11 3.4265 -3.7227 -2.6731 C.2 1 noname 0.0475 22 C12 2.3637 0.5149 1.5084 C.2 1 noname 0.0121 23 C13 2.4051 -3.5392 -3.7472 C.3 1 noname 0.0674 24 C14 0.3056 0.6966 0.9293 C.2 1 noname -0.0518 25 H1 4.6708 1.2035 0.6263 H 1 noname 0.0288 26 H2 6.3489 1.0179 0.2825 H 1 noname 0.0288 27 H3 4.2891 1.7731 -1.8377 H 1 noname 0.0578 28 H4 4.6861 3.5571 0.0144 H 1 noname 0.0268 29 H5 6.3211 3.4344 -0.6555 H 1 noname 0.0268 30 H6 1.9151 -2.1070 -1.3197 H 1 noname 0.0570 31 H7 5.5392 3.2465 2.2562 H 1 noname 0.0279 32 H8 7.1896 2.8548 1.6642 H 1 noname 0.0279 33 H9 2.5484 -2.6895 0.9397 H 1 noname 0.0351 34 H10 3.9169 -1.5709 0.8495 H 1 noname 0.0351 35 H11 5.3481 -0.8681 -1.0654 H 1 noname 0.1319 36 H12 4.4358 -3.3388 -0.9908 H 1 noname 0.1318 37 H13 5.7032 5.4441 1.0898 H 1 noname 0.0425 38 H14 7.3656 5.0607 0.6153 H 1 noname 0.0425 39 H15 0.1995 -1.1143 -0.0422 H 1 noname 0.1534 40 H16 3.2940 0.7383 1.8702 H 1 noname 0.0856 41 H17 7.2672 6.3132 2.6686 H 1 noname 0.1184 42 H18 6.2878 5.1566 3.3674 H 1 noname 0.1184 43 H19 1.8476 -4.4663 -3.8807 H 1 noname 0.0522 44 H20 2.9764 -3.4952 -4.6745 H 1 noname 0.0522 45 H21 -0.6374 1.0693 0.7983 H 1 noname 0.1013 46 H22 0.8669 -2.4704 -4.5615 H 1 noname 0.1188 47 H23 0.9145 -2.4342 -2.8936 H 1 noname 0.1188 48 H24 6.7421 0.9292 -4.3719 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 20 1 3 2 48 1 4 3 20 2 5 4 21 2 6 12 5 1 7 5 17 1 8 5 35 1 9 14 6 1 10 6 21 1 11 6 36 1 12 7 18 1 13 7 24 1 14 7 39 1 15 8 19 1 16 8 41 1 17 8 42 1 18 9 22 1 19 9 24 2 20 10 23 1 21 10 46 1 22 10 47 1 23 11 12 1 24 11 13 1 25 11 25 1 26 11 26 1 27 12 20 1 28 12 27 1 29 13 15 1 30 13 28 1 31 13 29 1 32 14 16 1 33 14 17 1 34 14 30 1 35 15 19 1 36 15 31 1 37 15 32 1 38 16 18 1 39 16 33 1 40 16 34 1 41 18 22 2 42 19 37 1 43 19 38 1 44 21 23 1 45 22 40 1 46 23 43 1 47 23 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1