@MOLECULE DB02872 75 79 1 SMALL USER_CHARGES @ATOM 1 Br1 7.6125 -4.8691 0.5828 Br 1 noname -0.0508 2 C1 5.9894 -4.2812 -0.1024 C.2 1 noname -0.0227 3 C2 5.1006 -5.2475 -0.6690 C.2 1 noname -0.0322 4 C3 5.6957 -2.8867 -0.0053 C.2 1 noname -0.0322 5 C4 3.8157 -4.8062 -1.0883 C.2 1 noname -0.0413 6 C5 4.4159 -2.4463 -0.4270 C.2 1 noname -0.0413 7 C6 3.4816 -3.4237 -0.9148 C.2 1 noname -0.0406 8 C7 2.0575 -3.0599 -1.1741 C.3 1 noname 0.0975 9 N1 1.8631 -1.8591 -1.8407 N.2 1 noname -0.2425 10 C8 1.1513 -2.8864 0.0837 C.3 1 noname 0.0765 11 C9 1.1933 -0.9626 -1.2064 C.2 1 noname -0.0118 12 N2 0.8609 -1.4815 0.0216 N.3 1 noname 0.0540 13 C10 1.6089 -3.4795 1.3997 C.2 1 noname -0.0432 14 C11 0.8347 0.2883 -1.8384 C.2 1 noname -0.0094 15 C12 0.5176 -0.7494 1.1116 C.2 1 noname 0.0008 16 C13 2.4827 -2.7735 2.3088 C.2 1 noname -0.0430 17 C14 1.0337 -4.7507 1.7554 C.2 1 noname -0.0430 18 C15 -0.0204 1.3240 -1.2776 C.2 1 noname 0.0341 19 C16 1.3519 0.5463 -3.1589 C.2 1 noname -0.0157 20 O1 1.3225 0.1969 1.3280 O.2 1 noname -0.2846 21 N3 -0.5728 -0.9785 1.9509 N.3 1 noname -0.0551 22 C17 2.6972 -3.2745 3.6184 C.2 1 noname -0.0326 23 C18 1.2651 -5.2731 3.0612 C.2 1 noname -0.0326 24 O2 -0.8911 1.1811 -0.2172 O.3 1 noname -0.2676 25 C19 -0.1331 2.6143 -1.8532 C.2 1 noname 0.0066 26 C20 1.1098 1.7699 -3.8323 C.2 1 noname -0.0335 27 C21 -1.0167 0.0918 2.7904 C.3 1 noname 0.0199 28 C22 -1.2963 -2.2290 2.0519 C.3 1 noname 0.0199 29 C23 2.0462 -4.4913 3.9709 C.2 1 noname -0.0228 30 C24 -2.1896 0.6585 -0.6169 C.3 1 noname 0.0506 31 C25 0.3798 2.7735 -3.1619 C.2 1 noname 0.0144 32 C26 -0.7982 -0.2828 4.2767 C.3 1 noname 0.0117 33 C27 -1.3587 -2.7378 3.5400 C.3 1 noname 0.0117 34 Br2 2.1612 -5.0116 5.7530 Br 1 noname -0.0508 35 C28 -3.0893 0.5320 0.6141 C.3 1 noname -0.0410 36 O3 0.0546 3.9029 -3.8182 O.3 1 noname -0.2748 37 N4 -0.8514 -1.7506 4.5636 N.3 1 noname -0.2984 38 C29 1.0265 4.9028 -3.5499 C.3 1 noname 0.0423 39 C30 -1.6774 -1.8613 5.7723 C.3 1 noname 0.0216 40 C31 -1.0197 -1.0815 6.9126 C.3 1 noname 0.0559 41 O4 -1.8185 -1.1886 8.0817 O.3 1 noname -0.3949 42 H1 5.3943 -6.2915 -0.7783 H 1 noname 0.0634 43 H2 6.4284 -2.1778 0.3803 H 1 noname 0.0634 44 H3 3.1075 -5.5073 -1.5298 H 1 noname 0.0626 45 H4 4.1582 -1.3884 -0.3778 H 1 noname 0.0626 46 H5 1.7983 -3.8700 -1.8558 H 1 noname 0.0623 47 H6 0.2143 -3.4434 0.0870 H 1 noname 0.0554 48 H7 2.9843 -1.8551 2.0039 H 1 noname 0.0626 49 H8 0.4289 -5.3120 1.0432 H 1 noname 0.0626 50 H9 1.9480 -0.2118 -3.6669 H 1 noname 0.0631 51 H10 3.3366 -2.7459 4.3254 H 1 noname 0.0634 52 H11 0.8575 -6.2404 3.3549 H 1 noname 0.0634 53 H12 -0.5920 3.4440 -1.3154 H 1 noname 0.0678 54 H13 1.4774 1.9357 -4.8450 H 1 noname 0.0650 55 H14 -0.3642 0.9325 2.5544 H 1 noname 0.0449 56 H15 -2.0898 0.1689 2.6155 H 1 noname 0.0449 57 H16 -2.3123 -1.9899 1.7379 H 1 noname 0.0449 58 H17 -0.7026 -2.9420 1.4798 H 1 noname 0.0449 59 H18 -2.6275 1.4135 -1.2697 H 1 noname 0.0568 60 H19 -2.0036 -0.3469 -0.9946 H 1 noname 0.0568 61 H20 0.2211 0.0158 4.5213 H 1 noname 0.0444 62 H21 -1.6376 0.1428 4.8265 H 1 noname 0.0444 63 H22 -2.4143 -2.8693 3.7777 H 1 noname 0.0444 64 H23 -0.6756 -3.5847 3.6060 H 1 noname 0.0444 65 H24 -3.2528 -0.5222 0.8379 H 1 noname 0.0254 66 H25 -2.6095 1.0140 1.4659 H 1 noname 0.0254 67 H26 -4.0466 1.0140 0.4156 H 1 noname 0.0254 68 H27 1.1398 5.0194 -2.4721 H 1 noname 0.0535 69 H28 1.9810 4.6080 -3.9858 H 1 noname 0.0535 70 H29 0.7046 5.8486 -3.9858 H 1 noname 0.0535 71 H30 -2.6207 -1.3675 5.5393 H 1 noname 0.0454 72 H31 -1.6679 -2.9157 6.0485 H 1 noname 0.0454 73 H32 -0.0778 -1.5723 7.1581 H 1 noname 0.0576 74 H33 -1.0307 -0.0240 6.6488 H 1 noname 0.0576 75 H34 -1.9600 -2.1153 8.2888 H 1 noname 0.2100 @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 8 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 17 23 2 25 18 24 1 26 18 25 1 27 19 26 2 28 21 27 1 29 21 28 1 30 22 29 2 31 23 29 1 32 24 30 1 33 25 31 2 34 26 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 31 36 1 40 32 37 1 41 33 37 1 42 36 38 1 43 37 39 1 44 39 40 1 45 40 41 1 46 3 42 1 47 4 43 1 48 5 44 1 49 6 45 1 50 8 46 1 51 10 47 1 52 16 48 1 53 17 49 1 54 19 50 1 55 22 51 1 56 23 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 30 59 1 64 30 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 41 75 1 @SUBSTRUCTURE 1 noname 1