@MOLECULE 70413049 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.2107 -3.7858 0.1994 Br 1 noname -0.0490 2 Br2 0.7163 -8.0362 -2.1266 Br 1 noname -0.0507 3 S1 -0.7737 1.3085 -1.5596 S.3 1 noname -0.1815 4 O1 0.6201 1.7808 -6.4314 O.3 1 noname -0.3930 5 O2 -2.0666 -2.1139 -0.0339 O.2 1 noname -0.2706 6 N1 1.6329 -2.5825 -4.2844 N.3 1 noname -0.3098 7 N2 -0.1028 -2.0426 -1.2974 N.3 1 noname -0.1275 8 C1 2.5597 -1.5963 -4.8944 C.3 1 noname 0.0073 9 C2 2.1470 -1.3610 -6.3944 C.3 1 noname -0.0353 10 C3 2.6231 -0.2821 -4.0108 C.3 1 noname -0.0353 11 C4 2.3037 0.0841 -6.9583 C.3 1 noname -0.0255 12 C5 1.6272 0.8309 -4.4180 C.3 1 noname -0.0255 13 C6 1.8081 1.1786 -5.9389 C.3 1 noname 0.0542 14 C7 2.1628 -3.1347 -3.0113 C.3 1 noname 0.0225 15 C8 1.1572 -3.9135 -2.3114 C.2 1 noname -0.0077 16 C9 0.0732 -3.4010 -1.4866 C.2 1 noname 0.0150 17 C10 1.3709 -5.3006 -2.5067 C.2 1 noname -0.0167 18 C11 -0.8057 -4.3630 -0.8690 C.2 1 noname 0.0111 19 C12 0.4782 -6.2105 -1.8845 C.2 1 noname -0.0143 20 C13 -0.5976 -5.7444 -1.0771 C.2 1 noname -0.0013 21 C14 -1.1650 -1.4218 -0.5542 C.2 1 noname 0.1083 22 C15 -1.1718 0.0387 -0.4174 C.2 1 noname 0.0552 23 C16 -1.6822 0.7348 0.6823 C.2 1 noname 0.0159 24 C17 -1.7339 2.1429 0.5635 C.2 1 noname -0.0125 25 C18 -1.2779 2.7217 -0.6289 C.2 1 noname 0.0338 26 H1 3.5614 -2.0514 -4.9496 H 1 noname 0.0464 27 H2 1.1229 -1.7015 -6.5472 H 1 noname 0.0283 28 H3 2.7277 -2.0385 -7.0204 H 1 noname 0.0283 29 H4 2.4702 -0.5410 -2.9631 H 1 noname 0.0283 30 H5 3.6170 0.1357 -4.1716 H 1 noname 0.0283 31 H6 1.7431 0.1738 -7.8888 H 1 noname 0.0293 32 H7 3.3706 0.2509 -7.1065 H 1 noname 0.0293 33 H8 0.6075 0.4881 -4.2425 H 1 noname 0.0293 34 H9 1.7553 1.7184 -3.7983 H 1 noname 0.0293 35 H10 2.5760 1.9504 -5.9930 H 1 noname 0.0600 36 H11 1.4656 -3.3456 -4.9433 H 1 noname 0.1228 37 H12 2.4989 -2.3177 -2.3729 H 1 noname 0.0479 38 H13 2.9799 -3.7946 -3.3027 H 1 noname 0.0479 39 H14 -0.0730 1.0962 -6.5383 H 1 noname 0.2104 40 H15 2.1458 -5.6357 -3.0792 H 1 noname 0.0638 41 H16 0.5517 -1.4536 -1.7042 H 1 noname 0.1375 42 H17 -1.2277 -6.4184 -0.6422 H 1 noname 0.0646 43 H18 -1.9997 0.2536 1.5237 H 1 noname 0.0639 44 H19 -2.0926 2.7208 1.3236 H 1 noname 0.0631 45 H20 -1.2457 3.7067 -0.8916 H 1 noname 0.0739 @BOND 1 1 18 1 2 2 19 1 3 3 22 1 4 3 25 1 5 4 13 1 6 4 39 1 7 5 21 2 8 6 8 1 9 6 14 1 10 6 36 1 11 7 16 1 12 7 21 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 26 1 17 9 11 1 18 9 27 1 19 9 28 1 20 10 12 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 13 1 27 12 33 1 28 12 34 1 29 13 35 1 30 14 15 1 31 14 37 1 32 14 38 1 33 15 16 2 34 15 17 1 35 16 18 1 36 17 19 2 37 17 40 1 38 18 20 2 39 19 20 1 40 20 42 1 41 21 22 1 42 22 23 2 43 23 24 1 44 23 43 1 45 24 25 2 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1