@MOLECULE 86279996 59 63 1 SMALL USER_CHARGES @ATOM 1 Br1 4.3015 4.9486 -1.9826 Br 1 noname -0.0473 2 O1 0.1737 0.9615 -0.2128 O.2 1 noname -0.2878 3 O2 -4.6278 4.9741 1.7303 O.3 1 noname -0.2082 4 N1 2.6994 4.9546 -8.0240 N.3 1 noname -0.3061 5 N2 0.2106 4.9965 -4.9269 N.3 1 noname -0.0646 6 N3 -0.7395 3.6436 -3.3027 N.2 1 noname -0.2323 7 N4 1.4376 4.5353 -3.0341 N.2 1 noname -0.2426 8 N5 -1.6611 2.1165 -1.8689 N.3 1 noname 0.0112 9 N6 2.2897 1.8296 -0.1225 N.3 1 noname 0.0165 10 C1 0.5265 4.2440 -6.0827 C.3 1 noname 0.0166 11 C2 0.2545 5.2266 -7.2511 C.3 1 noname -0.0244 12 C3 1.9431 3.5729 -6.0102 C.3 1 noname -0.0244 13 C4 2.7223 3.6196 -7.3507 C.3 1 noname -0.0006 14 C5 1.5506 5.8851 -7.7835 C.3 1 noname -0.0006 15 C6 2.8907 4.7782 -9.4626 C.3 1 noname -0.0133 16 C7 0.2755 4.4545 -3.7197 C.2 1 noname 0.0972 17 C8 -0.5762 2.8357 -2.2300 C.2 1 noname 0.0807 18 C9 1.7032 3.6966 -2.0041 C.2 1 noname 0.0690 19 C10 0.6779 2.7693 -1.5957 C.2 1 noname 0.0197 20 C11 3.0163 3.7165 -1.4546 C.2 1 noname 0.0375 21 C12 1.0092 1.8008 -0.6127 C.2 1 noname 0.0465 22 C13 3.2688 2.7235 -0.4727 C.2 1 noname -0.0474 23 C14 -2.3879 2.8166 -0.9872 C.2 1 noname -0.0363 24 C15 -3.5595 2.2775 -0.4687 C.2 1 noname -0.0444 25 C16 -1.9701 4.0818 -0.5912 C.2 1 noname -0.0444 26 C17 -4.3133 3.0037 0.4459 C.2 1 noname -0.0240 27 C18 -2.7240 4.8079 0.3234 C.2 1 noname -0.0240 28 C19 -3.8956 4.2689 0.8420 C.2 1 noname -0.0186 29 C20 -4.2104 4.6915 2.9826 C.2 1 noname 0.0034 30 C21 -4.8195 5.3021 4.0726 C.2 1 noname -0.0243 31 C22 -3.1715 3.7898 3.1820 C.2 1 noname -0.0243 32 C23 -4.3898 5.0110 5.3621 C.2 1 noname -0.0507 33 C24 -2.7417 3.4988 4.4715 C.2 1 noname -0.0507 34 C25 -3.3509 4.1094 5.5615 C.2 1 noname -0.0682 35 H1 -0.2043 3.4384 -6.1534 H 1 noname 0.0470 36 H2 -0.4374 6.0013 -6.9207 H 1 noname 0.0295 37 H3 -0.1564 4.6353 -8.0694 H 1 noname 0.0295 38 H4 1.8384 2.5373 -5.6868 H 1 noname 0.0295 39 H5 2.5237 4.1589 -5.2977 H 1 noname 0.0295 40 H6 1.3297 6.4338 -8.6990 H 1 noname 0.0431 41 H7 1.8669 6.5368 -6.9690 H 1 noname 0.0431 42 H8 2.3250 2.8640 -8.0284 H 1 noname 0.0431 43 H9 3.7532 3.2911 -7.2191 H 1 noname 0.0431 44 H10 0.7107 5.8276 -4.9355 H 1 noname 0.1315 45 H11 2.8740 5.7513 -9.9534 H 1 noname 0.0394 46 H12 2.0898 4.1560 -9.8621 H 1 noname 0.0394 47 H13 3.8509 4.2957 -9.6450 H 1 noname 0.0394 48 H14 -2.1992 1.9271 -2.6535 H 1 noname 0.1357 49 H15 4.1839 2.6744 -0.0249 H 1 noname 0.0766 50 H16 2.5247 1.1546 0.5333 H 1 noname 0.1368 51 H17 -3.8660 1.3491 -0.7593 H 1 noname 0.0640 52 H18 -1.1104 4.4773 -0.9717 H 1 noname 0.0640 53 H19 -5.1731 2.6081 0.8264 H 1 noname 0.0650 54 H20 -2.4174 5.7363 0.6141 H 1 noname 0.0650 55 H21 -5.5819 5.9637 3.9263 H 1 noname 0.0650 56 H22 -2.7244 3.3417 2.3822 H 1 noname 0.0650 57 H23 -4.8368 5.4591 6.1620 H 1 noname 0.0623 58 H24 -1.9793 2.8371 4.6178 H 1 noname 0.0623 59 H25 -3.0355 3.8958 6.5078 H 1 noname 0.0622 @BOND 1 1 20 1 2 2 21 2 3 3 28 1 4 3 29 1 5 4 13 1 6 4 14 1 7 4 15 1 8 5 10 1 9 5 16 1 10 5 44 1 11 6 16 1 12 6 17 2 13 7 16 2 14 7 18 1 15 8 17 1 16 8 23 1 17 8 48 1 18 9 21 1 19 9 22 1 20 9 50 1 21 10 11 1 22 10 12 1 23 10 35 1 24 11 14 1 25 11 36 1 26 11 37 1 27 12 13 1 28 12 38 1 29 12 39 1 30 13 42 1 31 13 43 1 32 14 40 1 33 14 41 1 34 15 45 1 35 15 46 1 36 15 47 1 37 17 19 1 38 18 19 2 39 18 20 1 40 19 21 1 41 20 22 2 42 22 49 1 43 23 24 2 44 23 25 1 45 24 26 1 46 24 51 1 47 25 27 2 48 25 52 1 49 26 28 2 50 26 53 1 51 27 28 1 52 27 54 1 53 29 30 2 54 29 31 1 55 30 32 1 56 30 55 1 57 31 33 2 58 31 56 1 59 32 34 2 60 32 57 1 61 33 34 1 62 33 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1