@MOLECULE DB06874 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0933 -1.1917 1.8952 Br 1 noname -0.0440 2 C1 0.0786 -0.1124 0.3939 C.2 1 noname 0.0573 3 C2 1.1954 -0.1953 -0.4891 C.2 1 noname 0.1043 4 C3 -0.8957 0.8646 0.0334 C.2 1 noname 0.0658 5 O1 2.1724 -1.0909 -0.2327 O.3 1 noname -0.1700 6 N1 1.3013 0.6137 -1.5940 N.2 1 noname -0.1839 7 N2 -0.7473 1.6520 -1.0821 N.2 1 noname -0.2169 8 C4 -2.0800 1.0318 0.8707 C.3 1 noname 0.0868 9 C5 3.1131 -0.5193 0.5489 C.2 1 noname -0.0009 10 C6 0.3439 1.5532 -1.9227 C.2 1 noname 0.1021 11 O2 -2.1243 2.3612 1.3680 O.3 1 noname -0.3899 12 C7 4.2249 -1.2522 0.9473 C.2 1 noname -0.0085 13 C8 2.9699 0.8023 0.9551 C.2 1 noname -0.0085 14 N3 0.4680 2.3321 -3.0060 N.3 1 noname 0.0332 15 C9 5.1934 -0.6636 1.7520 C.2 1 noname -0.0229 16 C10 4.3753 -2.6404 0.5206 C.3 1 noname 0.0121 17 C11 3.9384 1.3909 1.7598 C.2 1 noname -0.0229 18 C12 1.8021 1.5722 0.5366 C.3 1 noname 0.0121 19 C13 1.1198 3.4555 -2.6762 C.2 1 noname -0.0169 20 C14 5.0502 0.6579 2.1583 C.2 1 noname -0.0156 21 C15 1.3690 4.4235 -3.6421 C.2 1 noname -0.0407 22 C16 1.5467 3.6528 -1.3681 C.2 1 noname -0.0407 23 C17 5.9505 1.2050 2.9063 C.1 1 noname 0.0575 24 C18 2.0452 5.5887 -3.2999 C.2 1 noname -0.0165 25 C19 2.2228 4.8181 -1.0260 C.2 1 noname -0.0165 26 N4 6.7504 1.6911 3.5709 N.1 1 noname -0.1843 27 C20 2.4720 5.7860 -1.9919 C.2 1 noname -0.0267 28 C21 3.1005 6.8692 -1.6739 C.1 1 noname 0.0543 29 N5 3.6589 7.8316 -1.3913 N.1 1 noname -0.1846 30 H1 -2.9510 0.9175 0.2254 H 1 noname 0.0631 31 H2 -1.9562 0.3845 1.7389 H 1 noname 0.0631 32 H3 -2.1237 2.3440 2.3278 H 1 noname 0.2105 33 H4 0.1235 2.1072 -3.9284 H 1 noname 0.1373 34 H5 6.0653 -1.2384 2.0645 H 1 noname 0.0640 35 H6 4.4451 -3.2844 1.3972 H 1 noname 0.0280 36 H7 3.5118 -2.9324 -0.0770 H 1 noname 0.0280 37 H8 5.2814 -2.7406 -0.0770 H 1 noname 0.0280 38 H9 3.8261 2.4272 2.0784 H 1 noname 0.0640 39 H10 1.2655 1.9260 1.4169 H 1 noname 0.0280 40 H11 2.1243 2.4258 -0.0599 H 1 noname 0.0280 41 H12 1.1446 0.9397 -0.0599 H 1 noname 0.0280 42 H13 1.0343 4.2687 -4.6678 H 1 noname 0.0639 43 H14 1.3512 2.8937 -0.6107 H 1 noname 0.0639 44 H15 2.2406 6.3478 -4.0574 H 1 noname 0.0636 45 H16 2.5575 4.9728 -0.0003 H 1 noname 0.0636 @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 4 8 1 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 2 21 17 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 3 28 24 27 2 29 25 27 1 30 27 28 1 31 28 29 3 32 8 30 1 33 8 31 1 34 11 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1