@MOLECULE 32457 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 6.5404 -4.3024 3.4682 Br 1 noname -0.0225 2 C1 4.9855 -3.5659 2.7693 C.2 1 noname 0.0950 3 O1 4.6964 -2.2550 2.6880 O.3 1 noname -0.3067 4 C2 3.9116 -4.2718 2.2362 C.2 1 noname 0.0400 5 C3 3.4771 -2.1218 2.1393 C.2 1 noname 0.0934 6 C4 2.9460 -3.3602 1.8263 C.2 1 noname 0.0499 7 C5 2.9193 -0.7825 2.0028 C.2 1 noname 0.1266 8 O2 3.4583 0.1925 2.5696 O.2 1 noname -0.2628 9 N1 1.7526 -0.6058 1.2141 N.3 1 noname -0.1284 10 C6 1.2813 0.5231 0.5857 C.2 1 noname -0.0225 11 C7 0.2371 0.4067 -0.4194 C.2 1 noname 0.0224 12 C8 1.8788 1.7975 0.8687 C.2 1 noname -0.0353 13 N2 -0.3848 -0.8144 -0.7491 N.3 1 noname -0.1163 14 C9 -0.1483 1.5901 -1.1380 C.2 1 noname -0.0171 15 C10 1.4811 2.9422 0.1440 C.2 1 noname -0.0750 16 C11 0.4073 -1.9696 -1.1694 C.3 1 noname 0.0160 17 C12 -1.8428 -0.9283 -0.7057 C.3 1 noname 0.0160 18 Cl1 -1.3436 1.4988 -2.3249 Cl 1 noname -0.0802 19 C13 0.4706 2.8341 -0.8548 C.2 1 noname -0.0309 20 C14 -0.2912 -2.8818 -2.2306 C.3 1 noname 0.0117 21 C15 -2.3897 -1.3855 -2.0930 C.3 1 noname 0.0117 22 N3 -1.3812 -2.1266 -2.9241 N.3 1 noname -0.2983 23 C16 -2.0752 -3.0164 -3.8537 C.3 1 noname 0.0041 24 C17 -1.0822 -3.5457 -4.8904 C.3 1 noname -0.0498 25 C18 -2.6799 -4.1902 -3.0808 C.3 1 noname -0.0498 26 H1 3.8390 -5.3562 2.1537 H 1 noname 0.0657 27 H2 1.9830 -3.5704 1.3611 H 1 noname 0.0653 28 H3 1.1625 -1.4141 1.0782 H 1 noname 0.1375 29 H4 2.6415 1.8968 1.6410 H 1 noname 0.0639 30 H5 1.9510 3.9030 0.3542 H 1 noname 0.0623 31 H6 1.2844 -1.5361 -1.6499 H 1 noname 0.0448 32 H7 0.5205 -2.5644 -0.2630 H 1 noname 0.0448 33 H8 -2.0513 -1.7224 0.0113 H 1 noname 0.0448 34 H9 -2.2082 0.0820 -0.5215 H 1 noname 0.0448 35 H10 0.1654 3.7194 -1.4127 H 1 noname 0.0638 36 H11 0.4469 -3.1116 -2.9990 H 1 noname 0.0444 37 H12 -0.7857 -3.6895 -1.6910 H 1 noname 0.0444 38 H13 -3.1806 -2.1083 -1.8928 H 1 noname 0.0444 39 H14 -2.6103 -0.4779 -2.6549 H 1 noname 0.0444 40 H15 -2.8571 -2.4287 -4.3347 H 1 noname 0.0461 41 H16 -0.2320 -3.9990 -4.3808 H 1 noname 0.0246 42 H17 -1.5723 -4.2930 -5.5145 H 1 noname 0.0246 43 H18 -0.7350 -2.7223 -5.5145 H 1 noname 0.0246 44 H19 -2.5858 -4.0075 -2.0104 H 1 noname 0.0246 45 H20 -3.7336 -4.2921 -3.3408 H 1 noname 0.0246 46 H21 -2.1513 -5.1073 -3.3408 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 4 26 1 29 6 27 1 30 9 28 1 31 12 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1