@MOLECULE DB04600 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.4057 -0.2394 -3.8880 Br 1 noname -0.0479 2 C1 0.0172 0.7336 -2.3639 C.2 1 noname 0.0320 3 C2 1.1010 0.3449 -1.5159 C.2 1 noname 0.0409 4 C3 -0.7299 1.8970 -1.9985 C.2 1 noname -0.0101 5 O1 1.8059 -0.7573 -1.8488 O.3 1 noname -0.0975 6 C4 1.4803 1.0560 -0.3369 C.2 1 noname 0.0037 7 C5 -0.3668 2.6091 -0.8116 C.2 1 noname -0.0343 8 S1 1.1043 -2.1143 -1.1263 S 1 noname -0.0552 9 C6 0.7234 2.2112 0.0116 C.2 1 noname -0.0336 10 C7 -1.1166 3.7434 -0.3366 C.3 1 noname 0.0471 11 O2 0.6284 -3.1289 -2.2543 O.2 1 noname -0.1605 12 O3 2.1722 -2.8272 -0.1885 O.2 1 noname -0.1605 13 N1 -0.2598 -1.6234 -0.1786 N.3 1 noname 0.0255 14 N2 -0.5678 5.0117 -0.8659 N.3 1 noname -0.0527 15 N3 -1.4346 6.0534 -1.0424 N.3 1 noname 0.0344 16 C8 0.4576 5.4088 -0.1000 C.2 1 noname -0.0111 17 C9 -0.9633 7.2567 -1.3926 C.2 1 noname 0.0247 18 C10 -2.7749 6.2002 -0.9220 C.2 1 noname 0.0247 19 C11 1.7221 5.5619 -0.6565 C.2 1 noname -0.0414 20 C12 0.2568 5.6676 1.2508 C.2 1 noname -0.0414 21 N4 -2.0026 8.0931 -1.4904 N.2 1 noname -0.1584 22 N5 -3.0962 7.4727 -1.2026 N.2 1 noname -0.1584 23 C13 2.7858 5.9738 0.1379 C.2 1 noname -0.0156 24 C14 1.3204 6.0795 2.0452 C.2 1 noname -0.0156 25 C15 2.5850 6.2326 1.4887 C.2 1 noname -0.0314 26 C16 3.5736 6.6154 2.2271 C.1 1 noname 0.0541 27 N6 4.4521 6.9556 2.8832 N.1 1 noname -0.1846 28 H1 -1.5628 2.2357 -2.6147 H 1 noname 0.0638 29 H2 2.3195 0.7280 0.2765 H 1 noname 0.0651 30 H3 0.9767 2.7867 0.9020 H 1 noname 0.0626 31 H4 -2.1182 3.6343 -0.7525 H 1 noname 0.0503 32 H5 -0.9743 3.7638 0.7439 H 1 noname 0.0503 33 H6 -0.3613 -0.6573 0.0977 H 1 noname 0.1423 34 H7 -0.9537 -2.3033 0.0977 H 1 noname 0.1423 35 H8 0.0822 7.5108 -1.5672 H 1 noname 0.1050 36 H9 -3.4821 5.4188 -0.6437 H 1 noname 0.1050 37 H10 1.8796 5.3590 -1.7158 H 1 noname 0.0640 38 H11 -0.7348 5.5475 1.6872 H 1 noname 0.0640 39 H12 3.7774 6.0939 -0.2985 H 1 noname 0.0637 40 H13 1.1630 6.2824 3.1045 H 1 noname 0.0637 @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 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 2 13 8 13 1 14 10 14 1 15 14 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 19 23 1 24 20 24 2 25 21 22 1 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 3 30 4 28 1 31 6 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 13 33 1 36 13 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1