@MOLECULE 76972367 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.4761 -1.3837 -0.2679 Br 1 noname -0.0500 2 Br2 3.9706 -2.8472 0.5656 Br 1 noname -0.0507 3 O1 -1.8804 2.7064 -1.3623 O.3 1 noname -0.1867 4 O2 -3.5265 4.4853 -2.8409 O.2 1 noname -0.2859 5 N1 -5.0197 7.4790 0.7642 N.3 1 noname -0.3080 6 N2 -4.8607 4.2841 -1.0485 N.3 1 noname -0.0693 7 N3 -1.3417 1.5881 -1.1187 N.2 1 noname -0.1821 8 N4 0.7214 3.9168 -0.7606 N.2 1 noname -0.1914 9 N5 3.0555 4.2955 -0.7655 N.2 1 noname -0.2105 10 C1 2.1521 0.6880 -0.6244 C.2 1 noname 0.0103 11 C2 0.7723 0.3653 -0.5977 C.2 1 noname 0.0220 12 C3 2.2510 2.0532 -0.8305 C.2 1 noname 0.0515 13 C4 -0.0876 1.5187 -0.8998 C.2 1 noname 0.0697 14 C5 0.9481 2.5737 -0.8720 C.2 1 noname 0.0572 15 C6 -4.8463 6.0376 0.5924 C.3 1 noname 0.0106 16 C7 -5.0279 5.6744 -0.8828 C.3 1 noname 0.0155 17 C8 -3.2734 2.5257 -1.5700 C.3 1 noname 0.1581 18 C9 3.1630 -0.2649 -0.3086 C.2 1 noname -0.0019 19 C10 0.3266 -0.9383 -0.2476 C.2 1 noname 0.0218 20 C11 -3.8950 3.8165 -1.8513 C.2 1 noname 0.0534 21 C12 3.3406 2.9598 -0.8373 C.2 1 noname 0.0341 22 C13 2.7185 -1.5622 0.0866 C.2 1 noname 0.0033 23 C14 1.3262 -1.8917 0.1208 C.2 1 noname 0.0076 24 C15 -3.9020 1.9199 -0.3135 C.3 1 noname -0.0273 25 C16 -4.8462 7.8261 2.1738 C.3 1 noname -0.0136 26 C17 -4.0248 8.1887 -0.0384 C.3 1 noname -0.0136 27 C18 1.7766 4.7940 -0.6942 C.2 1 noname 0.0598 28 H1 -5.5880 5.5085 1.1908 H 1 noname 0.0443 29 H2 -3.8460 5.7507 0.9167 H 1 noname 0.0443 30 H3 -6.0282 5.9612 -1.2071 H 1 noname 0.0446 31 H4 -4.2862 6.2034 -1.4812 H 1 noname 0.0446 32 H5 -3.4308 1.8549 -2.4146 H 1 noname 0.0727 33 H6 4.1545 -0.0316 -0.3623 H 1 noname 0.0641 34 H7 -5.4447 3.6663 -0.5815 H 1 noname 0.1311 35 H8 4.3034 2.6277 -0.8939 H 1 noname 0.0847 36 H9 1.0412 -2.8261 0.4140 H 1 noname 0.0646 37 H10 -4.9713 1.7811 -0.4730 H 1 noname 0.0263 38 H11 -3.7446 2.5907 0.5311 H 1 noname 0.0263 39 H12 -3.4379 0.9562 -0.1036 H 1 noname 0.0263 40 H13 -4.1541 9.2634 0.0897 H 1 noname 0.0394 41 H14 -4.1542 7.9299 -1.0893 H 1 noname 0.0394 42 H15 -3.0245 7.9018 0.2860 H 1 noname 0.0394 43 H16 -4.9754 8.9008 2.3019 H 1 noname 0.0394 44 H17 -5.5879 7.2971 2.7722 H 1 noname 0.0394 45 H18 -3.8459 7.5392 2.4982 H 1 noname 0.0394 46 H19 1.6141 5.7960 -0.5940 H 1 noname 0.1061 @BOND 1 1 19 1 2 2 22 1 3 3 7 1 4 17 3 1 5 4 20 2 6 5 15 1 7 5 25 1 8 5 26 1 9 6 16 1 10 6 20 1 11 6 34 1 12 7 13 2 13 8 14 2 14 8 27 1 15 9 21 1 16 9 27 2 17 10 11 1 18 10 12 1 19 10 18 2 20 11 13 1 21 11 19 2 22 12 14 1 23 12 21 2 24 13 14 1 25 15 16 1 26 15 28 1 27 15 29 1 28 16 30 1 29 16 31 1 30 17 20 1 31 17 24 1 32 17 32 1 33 18 22 1 34 18 33 1 35 19 23 1 36 21 35 1 37 22 23 2 38 23 36 1 39 24 37 1 40 24 38 1 41 24 39 1 42 25 43 1 43 25 44 1 44 25 45 1 45 26 40 1 46 26 41 1 47 26 42 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1