@MOLECULE DB02339 56 58 1 SMALL USER_CHARGES @ATOM 1 Br1 5.0922 -4.7697 -0.3944 Br 1 noname -0.0508 2 C1 3.9409 -3.3187 -0.2619 C.2 1 noname -0.0164 3 C2 4.4378 -2.0250 -0.3697 C.2 1 noname -0.0295 4 C3 2.5822 -3.5262 -0.0548 C.2 1 noname -0.0295 5 C4 3.5760 -0.9389 -0.2705 C.2 1 noname -0.0324 6 C5 1.7204 -2.4401 0.0444 C.2 1 noname -0.0324 7 C6 2.2173 -1.1465 -0.0634 C.2 1 noname -0.0354 8 C7 1.3555 -0.0604 0.0358 C.2 1 noname 0.0276 9 C8 -0.0160 -0.1025 0.2404 C.2 1 noname 0.0085 10 C9 1.6975 1.2902 -0.0505 C.2 1 noname 0.0454 11 C10 -0.4793 1.2285 0.2964 C.2 1 noname 0.0424 12 C11 -0.9075 -1.2105 0.2533 C.2 1 noname -0.0181 13 O1 0.5812 2.0458 0.1184 O.3 1 noname -0.3789 14 C12 -1.8645 1.5409 0.3960 C.2 1 noname 0.0294 15 C13 -2.3133 -0.9192 0.3066 C.2 1 noname -0.0152 16 C14 -2.7842 0.4374 0.3865 C.2 1 noname 0.0199 17 O2 -4.1110 0.6775 0.4537 O.3 1 noname -0.2728 18 C15 -4.6331 0.8206 -0.8591 C.3 1 noname 0.0534 19 C16 -6.1368 1.0927 -0.7830 C.3 1 noname -0.0291 20 C17 -6.6994 1.2470 -2.1974 C.3 1 noname -0.0510 21 C18 -8.2031 1.5191 -2.1213 C.3 1 noname -0.0520 22 C19 -8.7657 1.6733 -3.5357 C.3 1 noname -0.0404 23 C20 -10.2694 1.9454 -3.4596 C.3 1 noname -0.0018 24 N1 -10.8069 2.0928 -4.8112 N.3 1 noname -0.3026 25 C21 -12.2438 2.3528 -4.7385 C.3 1 noname 0.0158 26 C22 -10.5718 0.8630 -5.5660 C.3 1 noname -0.0130 27 C23 -12.7696 2.4970 -6.0605 C.2 1 noname -0.0860 28 C24 -14.0651 2.7402 -6.2380 C.2 1 noname -0.0934 29 H1 5.5033 -1.8623 -0.5321 H 1 noname 0.0634 30 H2 2.1925 -4.5407 0.0298 H 1 noname 0.0634 31 H3 3.9657 0.0755 -0.3551 H 1 noname 0.0629 32 H4 0.6549 -2.6029 0.2068 H 1 noname 0.0629 33 H5 2.6937 1.6967 -0.2250 H 1 noname 0.0907 34 H6 -0.5315 -2.2332 0.2238 H 1 noname 0.0631 35 H7 -2.2039 2.5736 0.4757 H 1 noname 0.0678 36 H8 -3.0322 -1.7383 0.2861 H 1 noname 0.0650 37 H9 -4.1498 1.7074 -1.2691 H 1 noname 0.0571 38 H10 -4.4891 -0.1486 -1.3366 H 1 noname 0.0571 39 H11 -6.5967 0.2011 -0.3569 H 1 noname 0.0290 40 H12 -6.2575 2.0571 -0.2894 H 1 noname 0.0290 41 H13 -6.2394 2.1386 -2.6235 H 1 noname 0.0267 42 H14 -6.5787 0.2826 -2.6909 H 1 noname 0.0267 43 H15 -8.6630 0.6274 -1.6952 H 1 noname 0.0267 44 H16 -8.3238 2.4834 -1.6278 H 1 noname 0.0267 45 H17 -8.3057 2.5650 -3.9618 H 1 noname 0.0279 46 H18 -8.6450 0.7090 -4.0293 H 1 noname 0.0279 47 H19 -10.7436 1.0567 -3.0432 H 1 noname 0.0430 48 H20 -10.4044 2.9127 -2.9757 H 1 noname 0.0430 49 H21 -12.7108 1.4626 -4.3170 H 1 noname 0.0474 50 H22 -12.3715 3.3186 -4.2496 H 1 noname 0.0474 51 H23 -10.4137 0.0362 -4.8735 H 1 noname 0.0394 52 H24 -11.4373 0.6508 -6.1936 H 1 noname 0.0394 53 H25 -9.6890 0.9850 -6.1936 H 1 noname 0.0394 54 H26 -12.1629 2.4189 -6.9626 H 1 noname 0.0583 55 H27 -14.4217 3.7677 -6.3108 H 1 noname 0.0535 56 H28 -14.7701 1.9122 -6.3108 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 2 17 14 16 2 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 27 28 2 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 10 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 28 55 1 58 28 56 1 @SUBSTRUCTURE 1 noname 1