@MOLECULE DB01158 30 30 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.3919 -1.8273 0.2807 Br 1 noname -0.0502 2 C1 0.2469 -0.0981 0.0564 C.2 1 noname -0.0028 3 C2 1.5966 0.1167 -0.1972 C.2 1 noname -0.0046 4 C3 -0.6246 0.9813 0.1422 C.2 1 noname -0.0294 5 C4 2.0748 1.4110 -0.3651 C.2 1 noname -0.0325 6 C5 2.5119 -1.0171 -0.2873 C.3 1 noname 0.0171 7 C6 -0.1464 2.2756 -0.0257 C.2 1 noname -0.0520 8 C7 1.2033 2.4905 -0.2794 C.2 1 noname -0.0532 9 N1 3.0582 -1.3088 1.0371 N.4 1 noname 0.0114 10 C8 3.9748 -2.4442 0.9469 C.3 1 noname -0.0131 11 C9 3.7793 -0.1387 1.5354 C.3 1 noname -0.0211 12 C10 1.9667 -1.6353 1.9534 C.3 1 noname -0.0211 13 C11 3.2202 -3.6688 0.4255 C.3 1 noname -0.0162 14 H1 -1.6830 0.8129 0.3410 H 1 noname 0.0634 15 H2 3.1331 1.5795 -0.5640 H 1 noname 0.0628 16 H3 1.9145 -1.8809 -0.5789 H 1 noname 0.0996 17 H4 3.3479 -0.6975 -0.9095 H 1 noname 0.0996 18 H5 -0.8298 3.1221 0.0415 H 1 noname 0.0623 19 H6 1.5782 3.5055 -0.4110 H 1 noname 0.0622 20 H7 4.7174 -2.1717 0.1970 H 1 noname 0.0937 21 H8 4.2863 -2.6605 1.9688 H 1 noname 0.0937 22 H9 3.7748 -0.1461 2.6253 H 1 noname 0.0902 23 H10 4.8081 -0.1658 1.1761 H 1 noname 0.0902 24 H11 3.2927 0.7681 1.1761 H 1 noname 0.0902 25 H12 2.3125 -1.5318 2.9819 H 1 noname 0.0902 26 H13 1.1319 -0.9560 1.7807 H 1 noname 0.0902 27 H14 1.6420 -2.6613 1.7807 H 1 noname 0.0902 28 H15 2.8572 -4.2577 1.2678 H 1 noname 0.0296 29 H16 2.3752 -3.3435 -0.1814 H 1 noname 0.0296 30 H17 3.8905 -4.2774 -0.1814 H 1 noname 0.0296 @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 2 8 6 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 @SUBSTRUCTURE 1 noname 1