@MOLECULE DB07192 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 5.0902 6.3605 -5.3320 Br 1 noname -0.0507 2 C1 4.7847 4.7002 -4.5584 C.2 1 noname -0.0162 3 C2 3.8254 4.5637 -3.5618 C.2 1 noname -0.0108 4 C3 5.5154 3.5939 -4.9759 C.2 1 noname -0.0364 5 C4 3.5968 3.3210 -2.9827 C.2 1 noname -0.0142 6 C5 5.2867 2.3511 -4.3968 C.2 1 noname -0.0462 7 N1 2.6719 3.1894 -2.0220 N.3 1 noname -0.1377 8 C6 4.3274 2.2147 -3.4002 C.2 1 noname -0.0342 9 C7 2.4515 1.9913 -1.4637 C.2 1 noname 0.1313 10 O1 3.1086 0.9965 -1.8392 O.2 1 noname -0.2744 11 C8 1.3906 1.8404 -0.3615 C.3 1 noname 0.0544 12 C9 1.3622 0.3878 0.0767 C.3 1 noname 0.0177 13 C10 -0.0280 2.1793 -0.8376 C.3 1 noname 0.0338 14 N2 -0.0707 -0.0048 0.0314 N.3 1 noname -0.0672 15 C11 -0.8125 0.8588 -0.8831 C.2 1 noname 0.0434 16 C12 -0.7542 -0.9369 0.9988 C.3 1 noname 0.0171 17 O2 -1.8387 0.5889 -1.5438 O.2 1 noname -0.2948 18 C13 -1.5102 -0.1806 2.1610 C.3 1 noname -0.0370 19 C14 0.1363 -2.1363 1.4536 C.3 1 noname -0.0370 20 C15 -1.4137 -0.7800 3.6096 C.3 1 noname -0.0518 21 C16 0.9011 -1.9081 2.7909 C.3 1 noname -0.0518 22 C17 -0.0336 -1.4483 3.9515 C.3 1 noname -0.0532 23 H1 3.2524 5.4313 -3.2344 H 1 noname 0.0651 24 H2 6.2677 3.7009 -5.7574 H 1 noname 0.0634 25 H3 5.8597 1.4836 -4.7242 H 1 noname 0.0623 26 H4 2.1410 3.9933 -1.7186 H 1 noname 0.1371 27 H5 4.1481 1.2401 -2.9461 H 1 noname 0.0639 28 H6 1.6635 2.5213 0.4447 H 1 noname 0.0416 29 H7 1.8849 -0.2016 -0.6767 H 1 noname 0.0443 30 H8 1.6786 0.3441 1.1189 H 1 noname 0.0443 31 H9 -0.4867 2.8033 -0.0706 H 1 noname 0.0369 32 H10 0.0524 2.5448 -1.8613 H 1 noname 0.0369 33 H11 -1.5272 -1.3991 0.3848 H 1 noname 0.0472 34 H12 -1.0248 0.7930 2.2286 H 1 noname 0.0282 35 H13 -2.5669 -0.2459 1.9015 H 1 noname 0.0282 36 H14 -0.5525 -2.9587 1.6465 H 1 noname 0.0282 37 H15 0.9066 -2.2384 0.6892 H 1 noname 0.0282 38 H16 -1.5049 0.0697 4.2862 H 1 noname 0.0267 39 H17 -2.1474 -1.5854 3.6441 H 1 noname 0.0267 40 H18 1.2907 -2.8827 3.0850 H 1 noname 0.0267 41 H19 1.5859 -1.0799 2.6086 H 1 noname 0.0267 42 H20 0.5322 -0.6711 4.4651 H 1 noname 0.0266 43 H21 -0.2924 -2.3694 4.4738 H 1 noname 0.0266 @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 7 9 1 10 9 10 2 11 11 9 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 15 1 18 15 17 2 19 16 18 1 20 16 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 22 1 25 3 23 1 26 4 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 16 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1