@MOLECULE 71608022 47 50 1 SMALL USER_CHARGES @ATOM 1 Br1 0.2910 -5.1645 -5.0129 Br 1 noname -0.0508 2 O1 6.9547 -0.8995 1.2962 O.3 1 noname -0.2095 3 O2 6.2134 0.0974 -0.6340 O.2 1 noname -0.2545 4 N1 0.6223 -0.0127 -1.7254 N.3 1 noname -0.0219 5 N2 1.8516 -1.8254 0.3814 N.2 1 noname -0.2416 6 N3 0.8372 1.5683 -0.1213 N.2 1 noname -0.2311 7 N4 0.9149 -4.1462 1.4345 N.2 1 noname -0.2340 8 C1 2.0955 -0.4633 0.2948 C.3 1 noname 0.1075 9 C2 1.1570 0.3188 -0.5226 C.2 1 noname -0.0331 10 C3 3.5517 -0.1947 -0.1528 C.3 1 noname -0.0142 11 C4 0.7923 -1.2466 -2.3990 C.2 1 noname 0.0063 12 C5 1.0630 -2.5411 -1.7945 C.2 1 noname -0.0163 13 C6 -0.1098 1.1015 -2.0809 C.2 1 noname -0.0565 14 C7 1.4723 -2.7639 -0.4323 C.2 1 noname 0.0276 15 C8 4.5769 -0.7905 0.8481 C.3 1 noname 0.0361 16 C9 0.0673 2.0605 -1.0811 C.2 1 noname 0.0074 17 C10 0.5878 -1.2312 -3.8097 C.2 1 noname -0.0377 18 C11 0.8578 -3.6769 -2.6455 C.2 1 noname -0.0082 19 C12 -1.0132 1.4154 -3.2189 C.3 1 noname 0.0194 20 C13 1.5354 -4.0212 0.2297 C.2 1 noname 0.0260 21 C14 0.3155 -2.3673 -4.5794 C.2 1 noname -0.0257 22 C15 0.4677 -3.6177 -3.9789 C.2 1 noname -0.0402 23 C16 5.9684 -0.5147 0.4399 C.2 1 noname 0.1390 24 C17 2.1675 -5.1986 -0.2659 C.2 1 noname -0.0059 25 C18 1.9517 -6.4434 0.3437 C.2 1 noname -0.0354 26 C19 0.7639 -5.3194 2.0974 C.2 1 noname 0.0026 27 C20 1.2137 -6.5223 1.5346 C.2 1 noname -0.0244 28 C21 8.2898 -0.3849 1.3018 C.3 1 noname 0.0453 29 H1 2.0154 -0.0923 1.3211 H 1 noname 0.0633 30 H2 3.7267 0.8885 -0.2214 H 1 noname 0.0298 31 H3 3.7203 -0.6244 -1.1455 H 1 noname 0.0298 32 H4 4.4096 -0.3456 1.8372 H 1 noname 0.0373 33 H5 4.4297 -1.8694 0.9521 H 1 noname 0.0373 34 H6 -0.3650 3.0002 -1.0407 H 1 noname 0.0856 35 H7 0.6244 -0.3922 -4.3367 H 1 noname 0.0643 36 H8 0.9976 -4.6295 -2.3457 H 1 noname 0.0642 37 H9 -1.9912 1.7574 -2.8675 H 1 noname 0.0293 38 H10 -1.1535 0.5707 -3.9055 H 1 noname 0.0293 39 H11 -0.6024 2.2793 -3.7413 H 1 noname 0.0293 40 H12 -0.0163 -2.3185 -5.5376 H 1 noname 0.0635 41 H13 2.7614 -5.1847 -1.0901 H 1 noname 0.0646 42 H14 2.3038 -7.2970 -0.0828 H 1 noname 0.0623 43 H15 0.2941 -5.3411 2.9958 H 1 noname 0.0839 44 H16 1.0043 -7.4278 1.9649 H 1 noname 0.0638 45 H17 8.8631 -0.8706 2.0915 H 1 noname 0.0536 46 H18 8.2641 0.6901 1.4801 H 1 noname 0.0536 47 H19 8.7593 -0.5823 0.3381 H 1 noname 0.0536 @BOND 1 1 22 1 2 2 23 1 3 2 28 1 4 3 23 2 5 4 9 1 6 4 11 1 7 4 13 1 8 5 8 1 9 5 14 2 10 6 9 2 11 6 16 1 12 7 20 1 13 7 26 2 14 8 9 1 15 8 10 1 16 8 29 1 17 10 15 1 18 10 30 1 19 10 31 1 20 11 12 2 21 11 17 1 22 12 14 1 23 12 18 1 24 13 16 2 25 13 19 1 26 14 20 1 27 15 23 1 28 15 32 1 29 15 33 1 30 16 34 1 31 17 21 2 32 17 35 1 33 18 22 2 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 2 39 21 22 1 40 21 40 1 41 24 25 1 42 24 41 1 43 25 27 2 44 25 42 1 45 26 27 1 46 26 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1