@MOLECULE 21 54 57 1 SMALL USER_CHARGES @ATOM 1 Br1 5.7860 -2.6565 1.5512 Br 1 noname -0.0507 2 C1 4.5136 -1.3221 1.7721 C.2 1 noname -0.0311 3 C2 4.4252 -0.6646 3.0436 C.2 1 noname 0.0141 4 C3 3.6671 -0.9972 0.6673 C.2 1 noname -0.0394 5 C4 3.4564 0.3726 3.2108 C.2 1 noname 0.0274 6 C5 2.7075 0.0333 0.8495 C.2 1 noname -0.0339 7 F1 3.3465 0.9872 4.3522 F 1 noname -0.1614 8 C6 2.6055 0.7324 2.1129 C.2 1 noname 0.0215 9 N1 1.7233 1.7649 2.3113 N.3 1 noname 0.0175 10 C7 0.8386 2.1309 1.3429 C.2 1 noname 0.0375 11 N2 1.3072 2.9532 0.3592 N.2 1 noname -0.2413 12 C8 -0.3971 1.4757 1.1964 C.2 1 noname -0.0117 13 C9 0.6943 3.0920 -0.8470 C.2 1 noname 0.0407 14 C10 -0.9889 1.5873 -0.1106 C.2 1 noname 0.0463 15 C11 -1.0190 0.8115 2.2925 C.2 1 noname 0.0265 16 N3 -0.4203 2.3549 -1.0807 N.2 1 noname -0.2510 17 C12 -2.2234 0.9695 -0.3725 C.2 1 noname 0.0381 18 C13 -2.2787 0.2550 2.0474 C.2 1 noname 0.0456 19 C14 -2.8348 0.3167 0.7342 C.2 1 noname 0.0602 20 O1 -2.9651 -0.3374 3.0476 O.3 1 noname -0.2654 21 O2 -4.0290 -0.2386 0.5183 O.3 1 noname -0.2604 22 C15 -3.7812 0.6261 3.6971 C.3 1 noname 0.0424 23 C16 -3.8459 -1.6446 0.2636 C.3 1 noname 0.0564 24 C17 -5.2207 -2.2604 0.1601 C.3 1 noname -0.0149 25 C18 -5.0490 -3.7450 -0.2772 C.3 1 noname -0.0353 26 C19 -5.9551 -1.9271 1.5016 C.3 1 noname -0.0353 27 C20 -6.1499 -4.6050 0.4005 C.3 1 noname -0.0017 28 C21 -5.8990 -3.1251 2.4671 C.3 1 noname -0.0017 29 N4 -6.3362 -4.4247 1.8796 N.3 1 noname -0.3062 30 C22 -5.6855 -5.5243 2.5903 C.3 1 noname -0.0133 31 H1 5.0814 -0.9476 3.8667 H 1 noname 0.0665 32 H2 3.7509 -1.5197 -0.2856 H 1 noname 0.0635 33 H3 2.0489 0.2880 0.0191 H 1 noname 0.0640 34 H4 1.7251 2.2659 3.1883 H 1 noname 0.1358 35 H5 1.0844 3.7732 -1.6033 H 1 noname 0.1062 36 H6 -0.5521 0.7326 3.2743 H 1 noname 0.0659 37 H7 -2.6750 0.9949 -1.3642 H 1 noname 0.0674 38 H8 -3.6863 0.5140 4.7772 H 1 noname 0.0535 39 H9 -3.4629 1.6272 3.4064 H 1 noname 0.0535 40 H10 -4.8211 0.4768 3.4064 H 1 noname 0.0535 41 H11 -3.3668 -1.7226 -0.7123 H 1 noname 0.0574 42 H12 -3.3565 -2.0578 1.1456 H 1 noname 0.0574 43 H13 -5.8528 -1.8435 -0.6240 H 1 noname 0.0327 44 H14 -5.2356 -3.7830 -1.3504 H 1 noname 0.0283 45 H15 -4.0934 -4.0847 0.1222 H 1 noname 0.0283 46 H16 -5.3913 -1.1254 1.9786 H 1 noname 0.0283 47 H17 -7.0074 -1.7825 1.2571 H 1 noname 0.0283 48 H18 -7.0939 -4.2777 -0.0352 H 1 noname 0.0430 49 H19 -5.8288 -5.6408 0.2902 H 1 noname 0.0430 50 H20 -4.8472 -3.2674 2.7153 H 1 noname 0.0430 51 H21 -6.6214 -2.9148 3.2558 H 1 noname 0.0430 52 H22 -5.7783 -5.3676 3.6650 H 1 noname 0.0394 53 H23 -6.1626 -6.4657 2.3179 H 1 noname 0.0394 54 H24 -4.6307 -5.5592 2.3179 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 16 1 19 15 18 1 20 17 19 1 21 18 20 1 22 18 19 2 23 19 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 15 36 1 40 17 37 1 41 22 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1