@MOLECULE 50040397 49 52 1 SMALL USER_CHARGES @ATOM 1 Br1 -13.3906 -3.9824 3.2913 Br 1 noname -0.0479 2 C1 -11.8837 -2.9810 2.8727 C.2 1 noname 0.0183 3 C2 -11.8356 -1.6298 3.1952 C.2 1 noname 0.0564 4 C3 -10.8039 -3.5827 2.2370 C.2 1 noname 0.0012 5 O1 -12.8843 -1.0454 3.8126 O.3 1 noname -0.2722 6 C4 -10.7077 -0.8803 2.8819 C.2 1 noname 0.0183 7 C5 -9.6760 -2.8332 1.9237 C.2 1 noname -0.0301 8 Br2 -10.6433 0.9249 3.3127 Br 1 noname -0.0479 9 C6 -9.6279 -1.4820 2.2462 C.2 1 noname 0.0012 10 C7 -8.6196 -3.4219 1.3017 C.2 1 noname 0.0125 11 N1 -7.5850 -2.7344 1.0144 N.2 1 noname -0.2724 12 N2 -6.6101 -3.2777 0.4404 N.3 1 noname 0.0662 13 C8 -5.6460 -2.3687 0.2409 C.2 1 noname 0.0940 14 N3 -5.7878 -1.0831 0.6315 N.2 1 noname -0.2253 15 N4 -4.4759 -2.6894 -0.3636 N.2 1 noname -0.2454 16 C9 -4.7959 -0.1466 0.4632 C.2 1 noname 0.0519 17 C10 -3.4586 -1.8173 -0.5937 C.2 1 noname 0.0269 18 N5 -5.0305 1.0527 1.0372 N.3 1 noname -0.0896 19 C11 -3.5561 -0.4631 -0.1558 C.2 1 noname -0.0082 20 C12 -2.2969 -2.4021 -1.2942 C.3 1 noname 0.0065 21 C13 -5.5524 2.1854 0.3141 C.3 1 noname 0.0281 22 C14 -4.8783 1.1114 2.4546 C.3 1 noname 0.0281 23 C15 -2.4407 0.5259 -0.2607 C.3 1 noname 0.0871 24 C16 -0.9787 -2.1394 -0.5481 C.3 1 noname 0.0631 25 C17 -6.6686 2.9713 1.1200 C.3 1 noname 0.0599 26 C18 -6.2530 1.4386 3.1194 C.3 1 noname 0.0599 27 S1 -0.7862 -0.2929 -0.5109 S 1 noname 0.0471 28 O2 -7.1162 2.3551 2.3752 O.3 1 noname -0.3786 29 O3 0.2456 0.1260 0.6511 O.2 1 noname -0.1908 30 O4 -0.1605 0.1970 -1.9105 O.2 1 noname -0.1908 31 H1 -10.8417 -4.6423 1.9842 H 1 noname 0.0642 32 H2 -12.7712 -1.1084 4.7638 H 1 noname 0.2182 33 H3 -8.7434 -0.8942 2.0005 H 1 noname 0.0642 34 H4 -8.6015 -4.4762 1.0253 H 1 noname 0.0859 35 H5 -6.6028 -4.2557 0.1882 H 1 noname 0.1592 36 H6 -2.4608 -3.4797 -1.2796 H 1 noname 0.0345 37 H7 -2.2344 -1.8733 -2.2453 H 1 noname 0.0345 38 H8 -4.6950 2.8487 0.2001 H 1 noname 0.0459 39 H9 -6.0235 1.7476 -0.5659 H 1 noname 0.0459 40 H10 -4.5867 0.1039 2.7513 H 1 noname 0.0459 41 H11 -4.2043 1.9490 2.6339 H 1 noname 0.0459 42 H12 -2.7183 1.0853 -1.1541 H 1 noname 0.0515 43 H13 -2.4737 1.0079 0.7164 H 1 noname 0.0515 44 H14 -1.1518 -2.5242 0.4570 H 1 noname 0.0467 45 H15 -0.2125 -2.5892 -1.1794 H 1 noname 0.0467 46 H16 -6.2236 3.9140 1.4384 H 1 noname 0.0580 47 H17 -7.5642 2.9737 0.4987 H 1 noname 0.0580 48 H18 -6.8173 0.5065 3.1477 H 1 noname 0.0580 49 H19 -6.0347 1.9719 4.0446 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 2 33 27 30 2 34 4 31 1 35 5 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1