@MOLECULE 72941581 76 80 1 SMALL USER_CHARGES @ATOM 1 Br1 0.7520 2.5876 4.5159 Br 1 noname -0.0867 2 O1 4.7976 2.9695 -1.2001 O.3 1 noname -0.3443 3 O2 2.1051 5.2307 0.9765 O.3 1 noname -0.3836 4 O3 -0.1391 3.7981 1.7954 O.3 1 noname -0.3498 5 O4 1.0193 1.8085 1.5189 O.3 1 noname -0.3498 6 O5 6.6509 4.2584 -1.8666 O.3 1 noname -0.3468 7 O6 4.2305 -0.3149 -1.3520 O.3 1 noname -0.2767 8 O7 -0.7605 2.1948 -1.8934 O.3 1 noname -0.2790 9 O8 10.0116 3.8148 -1.6675 O.3 1 noname -0.3887 10 O9 3.1169 -2.4663 -2.3764 O.2 1 noname -0.2890 11 O10 -1.6745 -0.1247 -2.7009 O.2 1 noname -0.2913 12 O11 2.1465 -4.5571 -1.0467 O.3 1 noname -0.2689 13 N1 8.7660 4.3096 0.6194 N.3 1 noname -0.3252 14 C1 2.0003 3.8473 0.6817 C.3 1 noname 0.1262 15 C2 3.3939 3.2180 0.8652 C.3 1 noname 0.0125 16 C3 3.9325 2.2859 -0.2613 C.3 1 noname 0.0916 17 C4 1.3921 3.6657 -0.7394 C.3 1 noname 0.0462 18 C5 1.1479 3.1985 1.7791 C.3 1 noname 0.2070 19 C6 2.8312 1.6293 -1.0378 C.2 1 noname 0.0182 20 C7 1.5648 2.2716 -1.2280 C.2 1 noname 0.0217 21 C8 6.0028 3.6201 -0.7028 C.3 1 noname 0.1602 22 C9 6.9306 2.7339 0.2231 C.3 1 noname 0.0162 23 C10 3.0138 0.2677 -1.4053 C.2 1 noname 0.0447 24 C11 0.4231 1.5769 -1.6935 C.2 1 noname 0.0325 25 C12 8.4251 3.0296 0.0007 C.3 1 noname 0.0377 26 C13 1.8230 3.4028 3.1369 C.3 1 noname 0.0604 27 C14 8.8201 3.0595 -1.5056 C.3 1 noname 0.0953 28 C15 7.7410 3.5651 -2.5173 C.3 1 noname 0.0853 29 C16 1.8819 -0.4474 -1.8254 C.2 1 noname 0.0481 30 C17 0.5997 0.1955 -1.9360 C.2 1 noname 0.0536 31 C18 8.3972 4.4937 -3.5411 C.3 1 noname -0.0359 32 C19 2.0676 -1.9121 -1.9836 C.2 1 noname 0.0976 33 C20 -0.6374 -0.5803 -2.1724 C.2 1 noname 0.0911 34 C21 -0.0105 5.1881 2.0557 C.3 1 noname 0.0392 35 C22 0.2301 1.2077 2.5351 C.3 1 noname 0.0392 36 C23 0.8177 -2.6189 -1.6045 C.2 1 noname 0.0473 37 C24 -0.4740 -1.9745 -1.6943 C.2 1 noname 0.0295 38 C25 0.9415 -3.9543 -1.1297 C.2 1 noname 0.0490 39 C26 -1.6607 -2.6654 -1.3023 C.2 1 noname -0.0194 40 C27 -0.2491 -4.6327 -0.7452 C.2 1 noname -0.0019 41 C28 -1.5248 -3.9966 -0.8307 C.2 1 noname -0.0226 42 C29 2.7119 -4.3107 0.2324 C.3 1 noname 0.0423 43 H1 3.4330 2.6939 1.8201 H 1 noname 0.0328 44 H2 4.1194 4.0292 0.9259 H 1 noname 0.0328 45 H3 4.5148 1.5248 0.2666 H 1 noname 0.0658 46 H4 0.3308 3.9132 -0.7147 H 1 noname 0.0348 47 H5 1.9816 4.3112 -1.3904 H 1 noname 0.0348 48 H6 5.6717 4.4627 -0.0807 H 1 noname 0.0922 49 H7 6.7362 1.6791 0.0293 H 1 noname 0.0335 50 H8 6.6683 2.8787 1.2711 H 1 noname 0.0335 51 H9 9.0592 2.3275 0.5421 H 1 noname 0.0492 52 H10 1.9217 4.4698 3.3366 H 1 noname 0.0443 53 H11 2.8110 2.9425 3.1244 H 1 noname 0.0443 54 H12 2.7486 5.6470 0.3658 H 1 noname 0.2111 55 H13 9.0749 2.0530 -1.8376 H 1 noname 0.0644 56 H14 7.3129 2.6796 -2.9870 H 1 noname 0.0629 57 H15 9.2186 3.9713 -4.0314 H 1 noname 0.0258 58 H16 7.6597 4.7918 -4.2864 H 1 noname 0.0258 59 H17 8.7806 5.3796 -3.0348 H 1 noname 0.0258 60 H18 8.2052 5.0522 0.1970 H 1 noname 0.1187 61 H19 8.5730 4.2654 1.6221 H 1 noname 0.1187 62 H20 -0.9985 5.6484 2.0682 H 1 noname 0.0530 63 H21 0.4704 5.3337 3.0229 H 1 noname 0.0530 64 H22 0.5953 5.6493 1.2756 H 1 noname 0.0530 65 H23 0.1313 0.1407 2.3353 H 1 noname 0.0530 66 H24 -0.7579 1.6680 2.5476 H 1 noname 0.0530 67 H25 0.7110 1.3533 3.5023 H 1 noname 0.0530 68 H26 4.9229 0.3593 -1.5144 H 1 noname 0.2182 69 H27 -0.6031 3.1297 -2.1414 H 1 noname 0.2182 70 H28 10.7332 3.4019 -1.1487 H 1 noname 0.2106 71 H29 -2.5750 -2.2170 -1.3593 H 1 noname 0.0630 72 H30 -0.1900 -5.5914 -0.4020 H 1 noname 0.0650 73 H31 -2.3580 -4.5115 -0.5460 H 1 noname 0.0623 74 H32 3.6849 -4.7974 0.2994 H 1 noname 0.0535 75 H33 2.0527 -4.7087 1.0039 H 1 noname 0.0535 76 H34 2.8322 -3.2369 0.3758 H 1 noname 0.0535 @BOND 1 1 26 1 2 16 2 1 3 21 2 1 4 14 3 1 5 3 54 1 6 4 18 1 7 4 34 1 8 5 18 1 9 5 35 1 10 6 21 1 11 6 28 1 12 7 23 1 13 7 68 1 14 8 24 1 15 8 69 1 16 27 9 1 17 9 70 1 18 10 32 2 19 11 33 2 20 12 38 1 21 12 42 1 22 25 13 1 23 13 60 1 24 13 61 1 25 14 15 1 26 14 17 1 27 14 18 1 28 15 16 1 29 15 43 1 30 15 44 1 31 16 19 1 32 16 45 1 33 17 20 1 34 17 46 1 35 17 47 1 36 18 26 1 37 19 20 2 38 19 23 1 39 20 24 1 40 21 22 1 41 21 48 1 42 22 25 1 43 22 49 1 44 22 50 1 45 23 29 2 46 24 30 2 47 25 27 1 48 25 51 1 49 26 52 1 50 26 53 1 51 27 28 1 52 27 55 1 53 28 31 1 54 28 56 1 55 29 30 1 56 29 32 1 57 30 33 1 58 31 57 1 59 31 58 1 60 31 59 1 61 32 36 1 62 33 37 1 63 34 62 1 64 34 63 1 65 34 64 1 66 35 65 1 67 35 66 1 68 35 67 1 69 36 37 2 70 36 38 1 71 37 39 1 72 38 40 2 73 39 41 2 74 39 71 1 75 40 41 1 76 40 72 1 77 41 73 1 78 42 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1