@MOLECULE 122448 42 45 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1025 -6.1480 -5.3091 Br 1 noname -0.0494 2 C1 5.0946 -7.7560 -4.3802 C.2 1 noname -0.0049 3 C2 4.4872 -7.8487 -3.1083 C.2 1 noname -0.0544 4 C3 5.6997 -8.9163 -4.9365 C.2 1 noname 0.0212 5 N1 4.5067 -9.0819 -2.4387 N.3 1 noname -0.1113 6 C4 5.7308 -10.1869 -4.2690 C.2 1 noname 0.0128 7 C5 4.0208 -9.4574 -1.2197 C.2 1 noname -0.0982 8 C6 5.1074 -10.1989 -2.9892 C.2 1 noname 0.0026 9 C7 3.2853 -8.6575 -0.2626 C.2 1 noname 0.0022 10 C8 4.3840 -10.8191 -1.0737 C.2 1 noname 0.0237 11 N2 5.0377 -11.2516 -2.1636 N.2 1 noname -0.2229 12 C9 2.8527 -9.1517 1.0087 C.2 1 noname 0.0043 13 C10 2.9426 -7.2918 -0.5329 C.2 1 noname -0.0024 14 C11 4.0886 -11.6377 0.0986 C.3 1 noname 0.0421 15 N3 2.1602 -8.3132 1.8621 N.2 1 noname -0.2187 16 C12 2.2351 -6.4160 0.3311 C.2 1 noname 0.0448 17 C13 1.8574 -7.0043 1.5556 C.2 1 noname 0.0504 18 N4 1.9519 -5.1457 0.0122 N.3 1 noname 0.0937 19 Cl1 1.0084 -6.0769 2.6804 Cl 1 noname -0.0359 20 S1 3.2018 -4.1474 0.5256 S 1 noname -0.0973 21 O1 3.0573 -3.8767 2.0857 O.2 1 noname -0.1952 22 O2 4.5968 -4.8538 0.2373 O.2 1 noname -0.1952 23 C14 3.1284 -2.6453 -0.3295 C.2 1 noname 0.0164 24 C15 1.9653 -1.8848 -0.2998 C.2 1 noname 0.0312 25 C16 4.2326 -2.1989 -1.0462 C.2 1 noname 0.0312 26 C17 1.9064 -0.6779 -0.9868 C.2 1 noname 0.0165 27 C18 4.1736 -0.9920 -1.7333 C.2 1 noname 0.0165 28 C19 3.0105 -0.2315 -1.7036 C.2 1 noname 0.0511 29 F1 2.9553 0.8981 -2.3466 F 1 noname -0.1621 30 H1 4.0109 -6.9818 -2.6504 H 1 noname 0.0808 31 H2 6.1610 -8.8276 -5.9201 H 1 noname 0.0636 32 H3 6.1926 -11.0747 -4.7010 H 1 noname 0.0659 33 H4 3.0520 -10.1742 1.3293 H 1 noname 0.0846 34 H5 3.2512 -6.8774 -1.4926 H 1 noname 0.0648 35 H6 4.1559 -12.6924 -0.1684 H 1 noname 0.0296 36 H7 4.8077 -11.4160 0.8872 H 1 noname 0.0296 37 H8 3.0817 -11.4160 0.4522 H 1 noname 0.0296 38 H9 1.0748 -4.9900 -0.4638 H 1 noname 0.1507 39 H10 1.0995 -2.2348 0.2622 H 1 noname 0.0640 40 H11 5.1447 -2.7953 -1.0695 H 1 noname 0.0640 41 H12 0.9943 -0.0815 -0.9636 H 1 noname 0.0653 42 H13 5.0395 -0.6420 -2.2953 H 1 noname 0.0653 @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 1 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 11 1 16 12 15 1 17 13 16 2 18 15 17 2 19 16 18 1 20 16 17 1 21 17 19 1 22 18 20 1 23 20 21 2 24 20 22 2 25 20 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 28 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 14 37 1 41 18 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1