@MOLECULE 50040381 47 50 1 SMALL USER_CHARGES @ATOM 1 Br1 9.0540 6.0098 -0.3922 Br 1 noname -0.0479 2 C1 7.2610 5.5279 -0.4298 C.2 1 noname 0.0105 3 C2 6.2928 6.4763 -0.7381 C.2 1 noname 0.0317 4 C3 6.8873 4.2187 -0.1498 C.2 1 noname -0.0014 5 O1 6.6558 7.7478 -1.0101 O.3 1 noname -0.2787 6 C4 4.9507 6.1155 -0.7663 C.2 1 noname -0.0171 7 C5 5.5452 3.8579 -0.1780 C.2 1 noname -0.0378 8 C6 4.5769 4.8063 -0.4863 C.2 1 noname -0.0242 9 C7 5.1795 2.5770 0.0960 C.2 1 noname 0.0112 10 N1 3.9484 2.2461 0.0702 N.2 1 noname -0.2725 11 N2 3.6110 1.0640 0.3230 N.3 1 noname 0.0659 12 C8 2.2785 0.9517 0.2364 C.2 1 noname 0.0897 13 N3 1.4910 2.0076 -0.0820 N.2 1 noname -0.2390 14 N4 1.6459 -0.2201 0.4618 N.2 1 noname -0.2589 15 C9 0.1333 1.9152 -0.2097 C.2 1 noname 0.0454 16 C10 0.2956 -0.3910 0.3849 C.2 1 noname 0.0203 17 N5 -0.4808 3.0422 -0.6768 N.3 1 noname -0.0904 18 C11 -0.5562 0.6908 0.0111 C.2 1 noname -0.0226 19 C12 -0.1832 -1.7560 0.7018 C.3 1 noname 0.0505 20 C13 -1.1011 4.0177 0.1892 C.3 1 noname 0.0281 21 C14 -0.3511 3.2859 -2.0866 C.3 1 noname 0.0281 22 C15 -2.0299 0.5385 -0.2135 C.3 1 noname 0.0234 23 C16 -1.1004 -2.2964 -0.4059 C.3 1 noname -0.0008 24 C17 -0.8022 5.4905 -0.2355 C.3 1 noname 0.0599 25 C18 0.4389 4.6238 -2.2957 C.3 1 noname 0.0599 26 S1 -2.5781 -1.2068 -0.4598 S.3 1 noname -0.1565 27 O2 0.1859 5.6554 -1.3109 O.3 1 noname -0.3786 28 H1 7.6466 3.4750 0.0919 H 1 noname 0.0642 29 H2 6.7919 8.2245 -0.1881 H 1 noname 0.2182 30 H3 4.1914 6.8592 -1.0081 H 1 noname 0.0650 31 H4 3.5245 4.5234 -0.5084 H 1 noname 0.0630 32 H5 5.8943 1.7922 0.3437 H 1 noname 0.0859 33 H6 4.2810 0.3437 0.5516 H 1 noname 0.1592 34 H7 0.7066 -2.3855 0.7152 H 1 noname 0.0340 35 H8 -0.7924 -1.6543 1.5999 H 1 noname 0.0340 36 H9 -2.1712 3.8523 0.0647 H 1 noname 0.0459 37 H10 -0.6341 3.8565 1.1608 H 1 noname 0.0459 38 H11 0.2559 2.4649 -2.4682 H 1 noname 0.0459 39 H12 -1.3686 3.4267 -2.4513 H 1 noname 0.0459 40 H13 -2.4363 0.9201 0.7232 H 1 noname 0.0432 41 H14 -2.1712 1.0994 -1.1374 H 1 noname 0.0432 42 H15 -0.5168 -2.1807 -1.3192 H 1 noname 0.0384 43 H16 -1.3816 -3.2915 -0.0612 H 1 noname 0.0384 44 H17 -1.7256 5.8870 -0.6577 H 1 noname 0.0580 45 H18 -0.3439 5.9767 0.6257 H 1 noname 0.0580 46 H19 1.4966 4.3935 -2.1679 H 1 noname 0.0580 47 H20 0.0853 5.0609 -3.2296 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 26 1 29 24 27 1 30 25 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 @SUBSTRUCTURE 1 noname 1