@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3637 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1750 3.3884 -2.9421 Br 1 noname -0.0507 2 C1 3.3139 3.3835 -2.9861 C.2 1 noname -0.0249 3 C2 2.5779 3.2125 -1.7980 C.2 1 noname -0.0324 4 C3 2.6359 3.5546 -4.2080 C.2 1 noname -0.0570 5 C4 1.1668 3.1986 -1.8240 C.2 1 noname -0.0232 6 C5 1.2318 3.5606 -4.2380 C.2 1 noname -0.0547 7 N1 0.4027 3.0636 -0.7089 N.3 1 noname 0.0062 8 C6 0.5017 3.3876 -3.0499 C.2 1 noname -0.0552 9 C7 0.5937 2.1866 0.3160 C.2 1 noname 0.0483 10 N2 1.6356 1.3147 0.3080 N.2 1 noname -0.2298 11 C8 -0.3113 2.1607 1.3980 C.2 1 noname -0.0022 12 C9 1.8486 0.4198 1.2991 C.2 1 noname 0.0521 13 C10 -0.0713 1.2048 2.4271 C.2 1 noname 0.0559 14 C11 -1.4264 3.0268 1.4931 C.2 1 noname 0.0014 15 N3 0.9935 0.3728 2.3452 N.2 1 noname -0.2400 16 C12 -0.9364 1.1058 3.5362 C.2 1 noname 0.0078 17 C13 -2.2754 2.9118 2.6042 C.2 1 noname -0.0208 18 C14 -2.0384 1.9709 3.6032 C.2 1 noname -0.0654 19 C15 -3.4305 3.6019 2.9492 C.2 1 noname -0.0255 20 N4 -3.0065 2.0759 4.5263 N.3 1 noname -0.0721 21 C16 -3.8585 3.0489 4.1553 C.2 1 noname -0.1016 22 C17 -4.0695 4.6889 2.1893 C.3 1 noname 0.0255 23 N5 -4.3546 4.2670 0.7974 N.3 1 noname -0.2944 24 C18 -5.5437 3.3860 0.7304 C.3 1 noname 0.0219 25 C19 -4.5057 5.4420 -0.0904 C.3 1 noname 0.0219 26 C20 -5.4897 2.4901 -0.5154 C.3 1 noname 0.0559 27 C21 -3.1307 5.9561 -0.5374 C.3 1 noname 0.0559 28 O1 -4.3027 1.7072 -0.4974 O.3 1 noname -0.3949 29 O2 -3.3008 7.0451 -1.4343 O.3 1 noname -0.3949 30 H1 3.0678 3.1036 -0.9080 H 1 noname 0.0651 31 H2 3.1558 3.6806 -5.0770 H 1 noname 0.0634 32 H3 0.7407 3.6917 -5.1229 H 1 noname 0.0623 33 H4 -0.3922 3.6157 -0.6669 H 1 noname 0.1357 34 H5 -0.5192 3.3967 -3.0818 H 1 noname 0.0639 35 H6 2.6445 -0.2160 1.2552 H 1 noname 0.1062 36 H7 -1.6254 3.7208 0.7702 H 1 noname 0.0637 37 H8 -0.7684 0.4189 4.2722 H 1 noname 0.0665 38 H9 -3.0806 1.5360 5.3283 H 1 noname 0.1522 39 H10 -4.6886 3.3370 4.6763 H 1 noname 0.0792 40 H11 -4.9926 5.0050 2.6794 H 1 noname 0.0481 41 H12 -3.3786 5.5320 2.1904 H 1 noname 0.0481 42 H13 -5.5777 2.7271 1.5995 H 1 noname 0.0454 43 H14 -6.4567 3.9821 0.7155 H 1 noname 0.0454 44 H15 -5.0597 5.1731 -0.9894 H 1 noname 0.0454 45 H16 -5.0487 6.2391 0.4215 H 1 noname 0.0454 46 H17 -6.3538 1.8262 -0.5174 H 1 noname 0.0576 47 H18 -5.5078 3.0951 -1.4204 H 1 noname 0.0576 48 H19 -2.5518 6.2911 0.3216 H 1 noname 0.0576 49 H20 -2.5918 5.1551 -1.0443 H 1 noname 0.0576 50 H21 -4.2038 1.1042 -1.2643 H 1 noname 0.2100 51 H22 -2.4628 7.4292 -1.7693 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 22 1 33 20 21 1 34 20 38 1 35 21 39 1 36 22 23 1 37 22 40 1 38 22 41 1 39 23 24 1 40 23 25 1 41 24 26 1 42 24 42 1 43 24 43 1 44 25 27 1 45 25 44 1 46 25 45 1 47 26 28 1 48 26 46 1 49 26 47 1 50 27 29 1 51 27 48 1 52 27 49 1 53 28 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1