@MOLECULE 32465 46 49 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0270 -10.3119 4.6114 Br 1 noname -0.0225 2 C1 0.0319 -8.6550 3.7749 C.2 1 noname 0.0950 3 O1 -0.2935 -7.4663 4.3313 O.3 1 noname -0.3067 4 C2 0.4218 -8.4081 2.4510 C.2 1 noname 0.0400 5 C3 -0.1298 -6.5069 3.4068 C.2 1 noname 0.0934 6 C4 0.3375 -7.0369 2.2024 C.2 1 noname 0.0499 7 C5 -0.3907 -5.1347 3.8204 C.2 1 noname 0.1266 8 O2 -0.5558 -4.8356 5.0228 O.2 1 noname -0.2628 9 N1 -0.4493 -4.1473 2.7925 N.3 1 noname -0.1284 10 C6 -1.0111 -2.9038 2.8291 C.2 1 noname -0.0225 11 C7 -1.1566 -2.1857 1.5747 C.2 1 noname 0.0224 12 C8 -1.5632 -2.3808 4.0490 C.2 1 noname -0.0353 13 N2 -0.6458 -2.6535 0.3412 N.3 1 noname -0.1163 14 C9 -1.9119 -0.9485 1.5841 C.2 1 noname -0.0171 15 C10 -2.3019 -1.1713 4.0291 C.2 1 noname -0.0750 16 C11 0.7576 -3.0214 0.1924 C.3 1 noname 0.0165 17 C12 -1.4729 -2.7453 -0.8646 C.3 1 noname 0.0165 18 Cl1 -2.1225 -0.0742 0.1568 Cl 1 noname -0.0802 19 C13 -2.4772 -0.4725 2.8063 C.2 1 noname -0.0309 20 C14 1.4239 -2.1175 -0.8978 C.3 1 noname 0.0177 21 C15 -0.8973 -1.7235 -1.8881 C.3 1 noname 0.0177 22 N3 0.5384 -1.9046 -2.0372 N.3 1 noname -0.0978 23 C16 1.0366 -1.8204 -3.3068 C.2 1 noname 0.0240 24 N4 0.8843 -0.6210 -3.9846 N.2 1 noname -0.2668 25 C17 1.6544 -2.9324 -3.9737 C.2 1 noname -0.0352 26 C18 1.2793 -0.3883 -5.2832 C.2 1 noname -0.0083 27 C19 2.0818 -2.7243 -5.3164 C.2 1 noname -0.0460 28 C20 1.8962 -1.4695 -5.9709 C.2 1 noname -0.0604 29 H1 0.7397 -9.1615 1.7304 H 1 noname 0.0657 30 H2 0.5799 -6.5045 1.2827 H 1 noname 0.0653 31 H3 -0.0276 -4.3619 1.9003 H 1 noname 0.1375 32 H4 -1.4210 -2.9042 4.9945 H 1 noname 0.0639 33 H5 -2.7334 -0.7802 4.9505 H 1 noname 0.0623 34 H6 1.2228 -2.7905 1.1507 H 1 noname 0.0448 35 H7 0.7527 -4.0465 -0.1781 H 1 noname 0.0448 36 H8 -1.3238 -3.7490 -1.2626 H 1 noname 0.0448 37 H9 -2.4713 -2.4158 -0.5770 H 1 noname 0.0448 38 H10 -3.0584 0.4496 2.8059 H 1 noname 0.0638 39 H11 1.5665 -1.1283 -0.4626 H 1 noname 0.0448 40 H12 2.2767 -2.6634 -1.3014 H 1 noname 0.0448 41 H13 -1.3205 -1.9578 -2.8649 H 1 noname 0.0448 42 H14 -1.0199 -0.7260 -1.4661 H 1 noname 0.0448 43 H15 1.7933 -3.8947 -3.4810 H 1 noname 0.0656 44 H16 1.1144 0.5888 -5.7374 H 1 noname 0.0839 45 H17 2.5609 -3.5423 -5.8543 H 1 noname 0.0624 46 H18 2.2271 -1.3364 -7.0008 H 1 noname 0.0638 @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 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 4 29 1 33 6 30 1 34 9 31 1 35 12 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1