@MOLECULE 119026214 59 63 1 SMALL USER_CHARGES @ATOM 1 Br1 6.3524 -3.8657 -5.9513 Br 1 noname -0.0270 2 O1 -3.6792 -0.8780 1.1990 O.3 1 noname -0.2656 3 O2 3.1383 1.8703 0.5519 O.2 1 noname -0.2345 4 N1 1.5364 0.2482 0.3453 N.3 1 noname -0.1041 5 N2 0.9873 2.5410 0.1265 N.2 1 noname -0.1377 6 N3 5.5162 -3.5411 -1.9773 N.2 1 noname -0.2229 7 N4 4.6867 -2.3715 -4.3005 N.2 1 noname -0.2063 8 C1 0.2144 -0.1055 0.1236 C.2 1 noname -0.0049 9 C2 -0.7898 0.8862 -0.1103 C.2 1 noname 0.0098 10 C3 -0.3437 2.2433 -0.0998 C.2 1 noname 0.0363 11 C4 2.4900 -0.7656 0.5711 C.3 1 noname 0.0379 12 C5 -1.2537 3.2710 -0.3184 C.2 1 noname -0.0368 13 C6 -4.0295 6.4060 -0.9853 C.3 1 noname 0.0109 14 C7 -3.0737 5.3265 -0.7557 C.2 1 noname -0.0446 15 C8 3.0648 -1.1858 -0.7035 C.2 1 noname -0.0353 16 C9 1.9428 1.5660 0.3506 C.2 1 noname 0.1526 17 C10 -2.1266 0.5921 0.1317 C.2 1 noname 0.0049 18 C11 -0.1469 -1.4472 0.1584 C.2 1 noname -0.0129 19 C12 -1.0503 4.5155 0.2664 C.2 1 noname -0.0333 20 C13 -2.3671 3.0543 -1.1219 C.2 1 noname -0.0333 21 C14 -1.9603 5.5432 0.0478 C.2 1 noname -0.0548 22 C15 -3.2771 4.0820 -1.3405 C.2 1 noname -0.0548 23 C16 -2.4877 -0.6655 0.6009 C.2 1 noname 0.0120 24 C17 -1.5301 -1.7399 0.4206 C.2 1 noname -0.0125 25 C18 -5.1161 6.3626 0.0909 C.3 1 noname -0.0587 26 C19 -3.3038 7.7515 -0.9235 C.3 1 noname -0.0587 27 C20 4.0344 -2.1813 -0.7342 C.2 1 noname 0.0017 28 C21 2.6424 -0.5903 -1.8863 C.2 1 noname -0.0408 29 C22 4.5815 -2.5814 -1.9478 C.2 1 noname 0.0637 30 C23 4.1592 -1.9859 -3.1306 C.2 1 noname 0.0628 31 C24 3.1896 -0.9903 -3.0999 C.2 1 noname -0.0027 32 C25 -3.5514 -0.6657 2.5972 C.3 1 noname 0.1137 33 C26 6.0438 -3.9267 -3.1472 C.2 1 noname 0.0475 34 C27 5.6214 -3.3312 -4.3301 C.2 1 noname 0.0581 35 C28 -4.7535 -0.8800 3.2007 C.1 1 noname -0.0913 36 C29 -5.8073 -1.0679 3.7297 C.1 1 noname -0.1037 37 H1 2.0080 -1.6175 1.0508 H 1 noname 0.0491 38 H2 3.2801 -0.3837 1.2177 H 1 noname 0.0491 39 H3 -4.4860 6.2842 -1.9676 H 1 noname 0.0346 40 H4 -2.8426 1.2991 -0.0351 H 1 noname 0.0657 41 H5 0.5364 -2.1888 0.0052 H 1 noname 0.0640 42 H6 -0.2333 4.6746 0.8560 H 1 noname 0.0629 43 H7 -2.5164 2.1411 -1.5510 H 1 noname 0.0629 44 H8 -1.8111 6.4565 0.4769 H 1 noname 0.0625 45 H9 -4.0941 3.9230 -1.9301 H 1 noname 0.0625 46 H10 -1.8400 -2.7098 0.4802 H 1 noname 0.0650 47 H11 -4.0174 8.5574 -1.0949 H 1 noname 0.0236 48 H12 -2.8473 7.8733 0.0588 H 1 noname 0.0236 49 H13 -5.8297 7.1685 -0.0805 H 1 noname 0.0236 50 H14 -5.6331 5.4040 0.0469 H 1 noname 0.0236 51 H15 -4.6596 6.4844 1.0732 H 1 noname 0.0236 52 H16 -2.5297 7.7824 -1.6902 H 1 noname 0.0236 53 H17 4.3443 -2.6183 0.1337 H 1 noname 0.0649 54 H18 1.9309 0.1402 -1.8638 H 1 noname 0.0626 55 H19 2.8796 -0.5533 -3.9679 H 1 noname 0.0646 56 H20 -3.2302 0.3596 2.7812 H 1 noname 0.0712 57 H21 -2.8126 -1.3564 3.0036 H 1 noname 0.0712 58 H22 6.7552 -4.6572 -3.1698 H 1 noname 0.0868 59 H23 -6.6210 -1.2130 4.1382 H 1 noname 0.1238 @BOND 1 1 34 1 2 2 23 1 3 2 32 1 4 3 16 2 5 4 8 1 6 4 11 1 7 4 16 1 8 5 10 2 9 5 16 1 10 6 29 2 11 6 33 1 12 7 30 2 13 7 34 1 14 8 9 2 15 8 18 1 16 9 10 1 17 9 17 1 18 10 12 1 19 11 15 1 20 11 37 1 21 11 38 1 22 12 19 2 23 12 20 1 24 13 14 1 25 13 25 1 26 13 26 1 27 13 39 1 28 14 21 2 29 14 22 1 30 15 27 2 31 15 28 1 32 17 23 2 33 17 40 1 34 18 24 2 35 18 41 1 36 19 21 1 37 19 42 1 38 20 22 2 39 20 43 1 40 21 44 1 41 22 45 1 42 23 24 1 43 24 46 1 44 25 49 1 45 25 50 1 46 25 51 1 47 26 47 1 48 26 48 1 49 26 52 1 50 27 29 1 51 27 53 1 52 28 31 2 53 28 54 1 54 29 30 1 55 30 31 1 56 31 55 1 57 32 35 1 58 32 56 1 59 32 57 1 60 33 34 2 61 33 58 1 62 35 36 3 63 36 59 1 @SUBSTRUCTURE 1 noname 1