@MOLECULE 50352616 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.4743 -7.9957 2.6484 Br 1 noname -0.0490 2 C1 2.4661 -6.1388 2.6655 C.2 1 noname 0.0419 3 C2 2.3853 -5.4133 1.4491 C.2 1 noname 0.0563 4 C3 2.5400 -5.4415 3.8839 C.2 1 noname 0.0451 5 C4 2.0799 -5.9937 0.1895 C.2 1 noname 0.0175 6 C5 2.4167 -4.0223 1.6031 C.2 1 noname 0.0846 7 S1 2.5153 -3.7658 3.3471 S.3 1 noname -0.1823 8 N1 2.2308 -5.4095 -1.0088 N.2 1 noname -0.1583 9 N2 1.4753 -7.1707 -0.0455 N.3 1 noname -0.0006 10 N3 2.2418 -3.1113 0.6272 N.3 1 noname -0.1096 11 N4 1.7677 -6.1680 -1.9397 N.2 1 noname -0.1677 12 C6 1.2848 -7.2762 -1.3662 C.2 1 noname -0.0063 13 C7 2.1325 -1.7354 0.9006 C.2 1 noname 0.1410 14 O1 2.3681 -1.2665 2.0351 O.2 1 noname -0.2699 15 C8 1.7069 -0.8418 -0.2754 C.3 1 noname 0.0854 16 N5 1.7524 0.5091 0.2123 N.3 1 noname -0.1263 17 C9 2.9033 1.1680 -0.1719 C.2 1 noname 0.0949 18 C10 0.8059 1.1124 1.0528 C.2 1 noname -0.0011 19 O2 3.6903 0.6077 -0.9650 O.2 1 noname -0.2785 20 C11 3.2133 2.4584 0.3086 C.2 1 noname 0.0470 21 C12 1.0937 2.4489 1.5579 C.2 1 noname -0.0154 22 C13 -0.4275 0.4867 1.4633 C.2 1 noname 0.0025 23 C14 2.2993 3.0884 1.1825 C.2 1 noname -0.0074 24 C15 0.2010 3.1474 2.4216 C.2 1 noname -0.0340 25 C16 -1.3148 1.1833 2.3269 C.2 1 noname -0.0033 26 C17 -1.0036 2.4914 2.7922 C.2 1 noname -0.0239 27 C18 -2.5622 0.5485 2.7425 C.3 1 noname 0.4161 28 F1 -2.3525 -0.1578 3.8986 F 1 noname -0.1661 29 F2 -2.9916 -0.3034 1.7579 F 1 noname -0.1661 30 F3 -3.5139 1.5109 2.9612 F 1 noname -0.1661 31 H1 2.5935 -5.9716 4.8349 H 1 noname 0.0752 32 H2 1.2107 -7.8553 0.6483 H 1 noname 0.1553 33 H3 2.1922 -3.4632 -0.3182 H 1 noname 0.1379 34 H4 0.8193 -8.1155 -1.8828 H 1 noname 0.1033 35 H5 2.4641 -0.9127 -1.0562 H 1 noname 0.0536 36 H6 0.6626 -1.0497 -0.5084 H 1 noname 0.0536 37 H7 4.1364 2.9563 0.0118 H 1 noname 0.0675 38 H8 -0.6896 -0.5142 1.1202 H 1 noname 0.0645 39 H9 2.5272 4.0805 1.5722 H 1 noname 0.0631 40 H10 0.4314 4.1485 2.7860 H 1 noname 0.0629 41 H11 -1.7061 3.0041 3.4493 H 1 noname 0.0629 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 12 2 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 2 28 24 26 2 29 25 27 1 30 25 26 1 31 27 28 1 32 27 29 1 33 27 30 1 34 4 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1