@MOLECULE DB04554 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.1183 1.6393 -2.2330 Br 1 noname -0.0104 2 C1 1.2237 1.2454 -0.6541 C.2 1 noname 0.0055 3 N1 0.8322 0.0129 -0.2954 N.2 1 noname -0.1900 4 N2 0.8839 2.1681 0.2819 N.3 1 noname 0.0474 5 C2 0.2496 0.1695 0.8939 C.2 1 noname 0.0297 6 C3 0.2953 1.5080 1.2945 C.2 1 noname 0.1277 7 C4 1.0595 3.5969 0.2500 C.3 1 noname 0.1599 8 C5 -0.3600 -0.7716 1.7462 C.2 1 noname 0.0764 9 N3 -0.2129 1.9273 2.5030 N.2 1 noname -0.2412 10 O1 -0.2003 4.2458 0.3356 O.3 1 noname -0.3483 11 C6 1.7297 4.2366 -0.9827 C.3 1 noname 0.1258 12 N4 -0.8501 -0.3030 2.9386 N.2 1 noname -0.2548 13 N5 -0.4568 -2.0646 1.4080 N.3 1 noname -0.1027 14 C7 -0.7871 1.0083 3.3386 C.2 1 noname 0.0533 15 C8 0.1617 5.6110 0.1575 C.3 1 noname 0.1130 16 O2 3.1406 4.1999 -0.8268 O.3 1 noname -0.3857 17 C9 1.2508 5.6741 -0.9150 C.3 1 noname 0.1127 18 C10 -1.0598 6.4058 -0.3087 C.3 1 noname 0.0915 19 O3 2.3106 6.5053 -0.4650 O.3 1 noname -0.3873 20 O4 -2.0865 6.3118 0.6677 O.3 1 noname -0.1456 21 P1 -3.3159 7.1117 0.1985 P 1 noname 0.0669 22 O5 -4.3571 7.0164 1.1886 O.2 1 noname -0.1856 23 O6 -3.8233 6.5368 -1.1370 O.3 1 noname -0.0280 24 O7 -2.9244 8.5886 0.0058 O.3 1 noname -0.1575 25 P2 -5.0528 7.3368 -1.6063 P 1 noname 0.0623 26 O8 -5.5272 6.7991 -2.8550 O.2 1 noname -0.1871 27 O9 -4.6612 8.8136 -1.7989 O.3 1 noname -0.1585 28 O10 -6.1663 7.2348 -0.5474 O.3 1 noname -0.1585 29 H1 1.6729 3.7093 1.1439 H 1 noname 0.0853 30 H2 1.5580 3.7381 -1.9367 H 1 noname 0.0674 31 H3 -1.3655 -2.4866 1.2805 H 1 noname 0.1258 32 H4 0.3790 -2.6171 1.2805 H 1 noname 0.1258 33 H5 -1.1870 1.3151 4.3051 H 1 noname 0.1062 34 H6 0.5128 5.9715 1.1244 H 1 noname 0.0657 35 H7 3.3592 4.1942 0.1079 H 1 noname 0.2107 36 H8 0.9563 6.1128 -1.8683 H 1 noname 0.0657 37 H9 -0.7845 7.4600 -0.3407 H 1 noname 0.0605 38 H10 -1.4594 5.9196 -1.1987 H 1 noname 0.0605 39 H11 2.3237 6.5156 0.4949 H 1 noname 0.2106 40 H12 -2.8140 9.0050 0.8638 H 1 noname 0.2283 41 H13 -4.5509 9.2300 -0.9410 H 1 noname 0.2283 42 H14 -5.7779 7.2704 0.3298 H 1 noname 0.2283 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 11 17 1 18 12 14 1 19 15 18 1 20 15 17 1 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 21 24 1 27 23 25 1 28 25 26 2 29 25 27 1 30 25 28 1 31 7 29 1 32 11 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 24 40 1 43 27 41 1 44 28 42 1 @SUBSTRUCTURE 1 noname 1