@MOLECULE DB02880 33 34 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.0808 -1.0201 2.2208 Br 1 noname -0.0508 2 C1 -0.0703 0.4077 1.5974 C.2 1 noname -0.0228 3 C2 0.6782 0.2738 0.4339 C.2 1 noname -0.0323 4 C3 -0.0624 1.6103 2.2944 C.2 1 noname -0.0323 5 C4 1.4346 1.3425 -0.0328 C.2 1 noname -0.0419 6 C5 0.6940 2.6790 1.8278 C.2 1 noname -0.0419 7 C6 1.4425 2.5451 0.6642 C.2 1 noname -0.0415 8 C7 2.2370 3.6677 0.1740 C.3 1 noname 0.0750 9 N1 1.4746 4.4314 -0.6780 N.2 1 noname -0.2184 10 C8 3.4618 3.1375 -0.5741 C.3 1 noname -0.0383 11 C9 1.2538 5.6581 -0.4097 C.2 1 noname 0.0165 12 O1 1.7572 6.1950 0.6860 O.3 1 noname -0.2588 13 C10 0.4997 6.4135 -1.2525 C.2 1 noname 0.0246 14 C11 0.2590 7.7509 -0.9600 C.2 1 noname 0.0271 15 C12 -0.0304 5.8481 -2.4064 C.2 1 noname 0.0334 16 O2 0.7739 8.3000 0.1606 O.3 1 noname -0.2800 17 C13 -0.5117 8.5229 -1.8214 C.2 1 noname -0.0044 18 C14 -0.8012 6.6202 -3.2678 C.2 1 noname 0.0200 19 C15 -1.0418 7.9576 -2.9753 C.2 1 noname 0.0102 20 F1 -1.2973 6.0910 -4.3478 F 1 noname -0.1667 21 H1 0.6720 -0.6693 -0.1127 H 1 noname 0.0634 22 H2 -0.6493 1.7153 3.2068 H 1 noname 0.0634 23 H3 2.0216 1.2375 -0.9452 H 1 noname 0.0626 24 H4 0.7002 3.6221 2.3743 H 1 noname 0.0626 25 H5 2.4849 4.3312 1.0025 H 1 noname 0.0600 26 H6 4.2138 2.8120 0.1447 H 1 noname 0.0255 27 H7 3.1685 2.2947 -1.2000 H 1 noname 0.0255 28 H8 3.8757 3.9281 -1.2000 H 1 noname 0.0255 29 H9 2.0330 5.4983 1.2862 H 1 noname 0.2199 30 H10 0.1583 4.7994 -2.6358 H 1 noname 0.0662 31 H11 1.0496 7.6033 0.7608 H 1 noname 0.2182 32 H12 -0.7004 9.5717 -1.5921 H 1 noname 0.0651 33 H13 -1.6462 8.5630 -3.6508 H 1 noname 0.0654 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 2 12 11 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 8 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 12 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 19 33 1 @SUBSTRUCTURE 1 noname 1