@MOLECULE 91741279 52 54 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.2911 9.0484 -2.9374 Br 1 noname -0.0927 2 O1 1.5452 -1.5489 -1.4687 O.2 1 noname -0.2938 3 N1 0.5435 2.1770 0.3777 N.3 1 noname -0.0304 4 C1 4.4557 -2.1201 -0.7423 C.3 1 noname -0.0189 5 C2 3.9125 -2.1767 0.7563 C.3 1 noname -0.0189 6 C3 3.5403 -0.9872 -0.1863 C.3 1 noname 0.0337 7 C4 4.9504 -1.8672 1.9254 C.3 1 noname -0.0586 8 C5 2.8115 -3.2447 1.1122 C.3 1 noname -0.0586 9 C6 5.9978 -1.8623 -0.8825 C.3 1 noname -0.0586 10 C7 3.9854 -3.1322 -1.8642 C.3 1 noname -0.0586 11 C8 2.1349 -0.8498 -0.6290 C.2 1 noname 0.1061 12 C9 1.3150 0.1562 -0.1661 C.2 1 noname 0.0004 13 C10 -0.0645 0.0409 0.0137 C.2 1 noname -0.0154 14 C11 1.6612 1.4870 0.0736 C.2 1 noname -0.0595 15 C12 -0.5172 1.3260 0.3622 C.2 1 noname -0.0748 16 C13 -0.9368 -1.0670 -0.1085 C.2 1 noname -0.0347 17 C14 0.5148 3.5864 0.6361 C.3 1 noname -0.0550 18 C15 -1.8950 1.4895 0.6239 C.2 1 noname -0.0417 19 C16 0.3018 4.3193 -0.6915 C.3 1 noname -0.0370 20 C17 -2.3135 -0.8858 0.1457 C.2 1 noname -0.0532 21 C18 -2.7814 0.3913 0.5270 C.2 1 noname -0.0508 22 C19 0.2516 5.7971 -0.3509 C.3 1 noname -0.0510 23 C20 0.0355 6.5655 -1.6456 C.3 1 noname -0.0434 24 C21 -0.0220 8.0534 -1.3118 C.3 1 noname 0.0032 25 H1 4.0383 -0.0549 0.0811 H 1 noname 0.0398 26 H2 4.5094 -2.8906 -2.8186 H 1 noname 0.0236 27 H3 4.4968 -1.8487 2.9290 H 1 noname 0.0236 28 H4 5.4834 -0.9164 1.8038 H 1 noname 0.0236 29 H5 5.7097 -2.6514 1.9351 H 1 noname 0.0236 30 H6 2.5122 -3.1631 2.1643 H 1 noname 0.0236 31 H7 1.8988 -3.1789 0.5119 H 1 noname 0.0236 32 H8 3.2461 -4.2299 0.9604 H 1 noname 0.0236 33 H9 6.3155 -1.8916 -1.9297 H 1 noname 0.0236 34 H10 6.2887 -0.9103 -0.4802 H 1 noname 0.0236 35 H11 6.5309 -2.6507 -0.3605 H 1 noname 0.0236 36 H12 2.9351 -3.2355 -2.0980 H 1 noname 0.0236 37 H13 4.3645 -4.1128 -1.5763 H 1 noname 0.0236 38 H14 2.6017 1.8948 -0.0124 H 1 noname 0.0799 39 H15 -0.6161 -2.0107 -0.3758 H 1 noname 0.0629 40 H16 -0.3080 3.8150 1.3134 H 1 noname 0.0472 41 H17 1.4674 3.9428 1.0281 H 1 noname 0.0472 42 H18 -2.2386 2.4127 0.8950 H 1 noname 0.0642 43 H19 -0.6500 4.0142 -1.1263 H 1 noname 0.0283 44 H20 1.0990 4.1207 -1.4077 H 1 noname 0.0283 45 H21 -2.9611 -1.6878 0.0615 H 1 noname 0.0622 46 H22 -3.7711 0.5130 0.7399 H 1 noname 0.0623 47 H23 -0.5810 5.9857 0.3268 H 1 noname 0.0267 48 H24 1.1774 6.1370 0.1132 H 1 noname 0.0267 49 H25 -0.9075 6.2578 -2.0976 H 1 noname 0.0275 50 H26 0.8409 6.3877 -2.3582 H 1 noname 0.0275 51 H27 -0.8511 8.2409 -0.6295 H 1 noname 0.0386 52 H28 0.9163 8.3621 -0.8510 H 1 noname 0.0386 @BOND 1 1 24 1 2 2 11 2 3 3 14 1 4 3 15 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 11 1 14 6 25 1 15 7 27 1 16 7 28 1 17 7 29 1 18 8 30 1 19 8 31 1 20 8 32 1 21 9 33 1 22 9 34 1 23 9 35 1 24 10 26 1 25 10 36 1 26 10 37 1 27 11 12 1 28 12 13 1 29 12 14 2 30 13 15 1 31 13 16 2 32 14 38 1 33 15 18 2 34 16 20 1 35 16 39 1 36 17 19 1 37 17 40 1 38 17 41 1 39 18 21 1 40 18 42 1 41 19 22 1 42 19 43 1 43 19 44 1 44 20 21 2 45 20 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 @SUBSTRUCTURE 1 noname 1