@MOLECULE 174662 56 60 1 SMALL USER_CHARGES @ATOM 1 Br1 4.9003 -0.5788 3.3703 Br 1 noname -0.0273 2 C1 4.2397 -0.2485 1.6665 C.2 1 noname 0.0515 3 N1 4.4200 -1.0038 0.5763 N.2 1 noname -0.2104 4 C2 3.4618 0.8297 1.2716 C.2 1 noname -0.0240 5 C3 3.7880 -0.4365 -0.4658 C.2 1 noname -0.0219 6 N2 3.1728 0.6809 -0.0415 N.3 1 noname -0.0051 7 C4 2.2923 1.4447 -0.7746 C.2 1 noname 0.1056 8 N3 2.2383 1.5040 -2.1467 N.2 1 noname -0.2206 9 N4 1.3362 2.1166 -0.0873 N.2 1 noname -0.2272 10 C5 1.2258 2.1375 -2.7995 C.2 1 noname 0.0531 11 C6 0.3012 2.8104 -0.6227 C.2 1 noname 0.0586 12 N5 1.1480 2.1474 -4.1795 N.2 1 noname -0.2038 13 C7 0.1782 2.7796 -2.0405 C.2 1 noname -0.0086 14 N6 -0.4707 3.4921 0.2864 N.3 1 noname -0.0850 15 C8 0.0963 2.7052 -4.8657 C.2 1 noname 0.0302 16 C9 -0.9155 3.3572 -2.7459 C.2 1 noname -0.0133 17 C10 -1.6855 2.9070 0.8262 C.3 1 noname 0.0365 18 C11 0.0671 4.7459 0.7778 C.3 1 noname 0.0284 19 C12 0.0792 2.6693 -6.2551 C.2 1 noname -0.0382 20 C13 -0.9726 3.3177 -4.1612 C.2 1 noname -0.0099 21 C14 -1.8365 3.1445 2.3588 C.3 1 noname 0.0625 22 C15 -1.6990 1.4042 0.5393 C.3 1 noname -0.0469 23 C16 0.2024 4.6861 2.3356 C.3 1 noname 0.0599 24 C17 0.6930 1.6211 -6.9309 C.2 1 noname -0.0113 25 C18 -0.5516 3.6817 -6.9688 C.2 1 noname -0.0221 26 O1 -0.6547 3.7050 3.0184 O.3 1 noname -0.3783 27 C19 0.6759 1.5853 -8.3203 C.2 1 noname -0.0052 28 C20 -0.5687 3.6458 -8.3582 C.2 1 noname -0.0188 29 C21 0.0451 2.5976 -9.0340 C.2 1 noname 0.0214 30 C22 1.3205 0.4843 -9.0301 C.3 1 noname 0.0708 31 O2 0.0285 2.5628 -10.3834 O.3 1 noname -0.2736 32 O3 2.3418 0.9977 -9.8726 O.3 1 noname -0.3914 33 C23 -1.1232 1.8591 -10.8246 C.3 1 noname 0.0423 34 H1 3.1304 1.6611 1.8937 H 1 noname 0.0825 35 H2 3.7763 -0.8194 -1.4863 H 1 noname 0.1020 36 H3 -1.7227 3.8378 -2.1931 H 1 noname 0.0632 37 H4 -2.4824 3.4231 0.2908 H 1 noname 0.0492 38 H5 1.0691 4.8169 0.3545 H 1 noname 0.0459 39 H6 -0.6826 5.4983 0.5328 H 1 noname 0.0459 40 H7 -1.8192 3.7486 -4.6957 H 1 noname 0.0645 41 H8 -2.6039 3.9083 2.4847 H 1 noname 0.0582 42 H9 -1.9627 2.1641 2.8182 H 1 noname 0.0582 43 H10 -1.7039 0.8546 1.4806 H 1 noname 0.0247 44 H11 -2.5913 1.1517 -0.0336 H 1 noname 0.0247 45 H12 -0.8114 1.1357 -0.0336 H 1 noname 0.0247 46 H13 1.2162 4.3465 2.5474 H 1 noname 0.0580 47 H14 -0.1405 5.6486 2.7152 H 1 noname 0.0580 48 H15 1.1876 0.8273 -6.3712 H 1 noname 0.0634 49 H16 -1.0329 4.5037 -6.4388 H 1 noname 0.0630 50 H17 -1.0633 4.4397 -8.9178 H 1 noname 0.0650 51 H18 1.8211 -0.1326 -8.2838 H 1 noname 0.0615 52 H19 0.5731 0.0430 -9.6895 H 1 noname 0.0615 53 H20 3.0517 1.3546 -9.3339 H 1 noname 0.2105 54 H21 -1.6904 1.5125 -9.9607 H 1 noname 0.0535 55 H22 -1.7457 2.5217 -11.4259 H 1 noname 0.0535 56 H23 -0.8177 1.0028 -11.4259 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 2 18 17 14 1 19 14 18 1 20 15 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 17 22 1 25 18 23 1 26 19 24 2 27 19 25 1 28 21 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 4 34 1 39 5 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 18 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 28 50 1 55 30 51 1 56 30 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1