@MOLECULE 50355497 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 -7.5968 1.0854 -2.4317 Br 1 noname -0.0507 2 C1 -6.2356 0.1790 -1.5520 C.2 1 noname -0.0382 3 C2 -6.4068 -1.1526 -1.1920 C.2 1 noname -0.0045 4 C3 -5.0454 0.8321 -1.2535 C.2 1 noname -0.0339 5 C4 -5.3879 -1.8311 -0.5335 C.2 1 noname -0.0065 6 C5 -4.0265 0.1537 -0.5950 C.2 1 noname -0.0413 7 Cl1 -5.5957 -3.4472 -0.0966 Cl 1 noname -0.0792 8 C6 -4.1978 -1.1779 -0.2350 C.2 1 noname 0.0032 9 N1 -3.2155 -1.8320 0.3998 N.3 1 noname 0.0058 10 C7 -2.1737 -1.0085 0.5791 C.2 1 noname 0.0769 11 C8 -1.1621 -0.9372 -0.4227 C.2 1 noname 0.0825 12 C9 -2.1021 -0.2170 1.7781 C.2 1 noname 0.0226 13 F1 -1.2059 -1.6698 -1.4970 F 1 noname -0.1478 14 C10 -0.0983 -0.0163 -0.1808 C.2 1 noname 0.0533 15 C11 -3.0946 -0.3548 2.7415 C.2 1 noname 0.0563 16 C12 -1.0384 0.7053 2.0029 C.2 1 noname 0.0051 17 N2 1.0158 0.2306 -0.8974 N.2 1 noname -0.2392 18 C13 -0.0515 0.7948 0.9709 C.2 1 noname -0.0438 19 O1 -3.0474 0.3254 3.7892 O.2 1 noname -0.2815 20 N3 -4.1019 -1.2169 2.5472 N.3 1 noname 0.0187 21 C14 1.7003 1.1907 -0.2392 C.2 1 noname -0.0475 22 N4 1.0509 1.5615 0.8866 N.3 1 noname -0.0176 23 O2 -5.0301 -1.3458 3.4482 O.3 1 noname -0.3047 24 C15 1.4517 2.5602 1.7977 C.3 1 noname -0.0543 25 C16 -6.2893 -1.0155 2.8811 C.3 1 noname 0.0920 26 C17 -7.3818 -1.1672 3.9415 C.3 1 noname 0.0686 27 O3 -8.6410 -0.8369 3.3744 O.3 1 noname -0.3938 28 H1 -7.3401 -1.6648 -1.4261 H 1 noname 0.0650 29 H2 -4.9112 1.8763 -1.5358 H 1 noname 0.0635 30 H3 -3.0933 0.6658 -0.3610 H 1 noname 0.0640 31 H4 -3.2544 -2.7965 0.6971 H 1 noname 0.1343 32 H5 -0.9831 1.3066 2.9104 H 1 noname 0.0651 33 H6 -4.1624 -1.7777 1.7093 H 1 noname 0.1647 34 H7 2.6497 1.6101 -0.5721 H 1 noname 0.1015 35 H8 1.3077 2.2012 2.8168 H 1 noname 0.0436 36 H9 2.5047 2.7941 1.6404 H 1 noname 0.0436 37 H10 0.8528 3.4571 1.6404 H 1 noname 0.0436 38 H11 -6.2209 0.0394 2.6153 H 1 noname 0.0612 39 H12 -6.4644 -1.7624 2.1067 H 1 noname 0.0612 40 H13 -7.4502 -2.2221 4.2072 H 1 noname 0.0588 41 H14 -7.2067 -0.4204 4.7159 H 1 noname 0.0588 42 H15 -9.2744 -0.6708 4.0764 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 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 1 16 12 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 17 21 2 23 18 22 1 24 20 23 1 25 21 22 1 26 22 24 1 27 23 25 1 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 16 32 1 35 20 33 1 36 21 34 1 37 24 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1