@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440165 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1825 -7.8701 1.2783 Br 1 noname -0.0508 2 C1 1.5263 -7.8411 0.5404 C.2 1 noname -0.0257 3 C2 2.2612 -6.6420 0.4985 C.2 1 noname 0.0071 4 C3 2.0882 -9.0180 0.0215 C.2 1 noname -0.0128 5 C4 3.5601 -6.6000 -0.0583 C.2 1 noname 0.0119 6 C5 3.3761 -8.9919 -0.5344 C.2 1 noname -0.0128 7 C6 4.1231 -7.7939 -0.5803 C.2 1 noname 0.0339 8 C7 4.2460 -5.3610 -0.0683 C.2 1 noname 0.0878 9 O1 5.3840 -7.7649 -1.1172 O.3 1 noname -0.2710 10 S1 3.5650 -3.9190 0.6216 S.3 1 noname -0.1760 11 N1 5.4690 -5.1779 -0.6012 N.2 1 noname -0.2091 12 C8 6.0459 -8.9148 -1.6521 C.3 1 noname 0.0423 13 C9 5.0079 -3.0949 0.1507 C.2 1 noname 0.0511 14 C10 5.9169 -3.9219 -0.4912 C.2 1 noname 0.0438 15 C11 7.2199 -3.4818 -0.9931 C.3 1 noname 0.0444 16 S2 8.2288 -2.8798 0.3748 S.3 1 noname -0.0320 17 C12 9.7197 -2.4068 -0.3700 C.2 1 noname 0.0777 18 N2 10.7286 -1.9267 0.3949 N.2 1 noname -0.2615 19 N3 9.8966 -2.5087 -1.7089 N.2 1 noname -0.2615 20 C13 11.9095 -1.5477 -0.1450 C.2 1 noname 0.0379 21 C14 11.0575 -2.1437 -2.3009 C.2 1 noname 0.0379 22 N4 12.8735 -1.0806 0.6579 N.3 1 noname -0.1151 23 C15 12.1155 -1.6456 -1.5279 C.2 1 noname -0.0235 24 N5 11.1795 -2.2656 -3.6288 N.3 1 noname -0.1151 25 H1 1.8382 -5.7940 0.8805 H 1 noname 0.0642 26 H2 1.5692 -9.8969 0.0445 H 1 noname 0.0635 27 H3 3.7671 -9.8569 -0.9053 H 1 noname 0.0650 28 H4 7.0338 -8.6188 -2.0031 H 1 noname 0.0535 29 H5 6.1609 -9.6787 -0.8811 H 1 noname 0.0535 30 H6 5.4799 -9.3207 -2.4920 H 1 noname 0.0535 31 H7 5.1729 -2.1039 0.3278 H 1 noname 0.0759 32 H8 7.0808 -2.6828 -1.7230 H 1 noname 0.0451 33 H9 7.7288 -4.3188 -1.4730 H 1 noname 0.0451 34 H10 13.7274 -0.8066 0.2900 H 1 noname 0.1257 35 H11 12.7144 -1.0186 1.6129 H 1 noname 0.1257 36 H12 12.9994 -1.3646 -1.9548 H 1 noname 0.0689 37 H13 10.4385 -2.6146 -4.1477 H 1 noname 0.1257 38 H14 12.0034 -2.0086 -4.0697 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 27 1 12 7 9 1 13 8 10 1 14 8 11 2 15 9 12 1 16 10 13 1 17 11 14 1 18 12 28 1 19 12 29 1 20 12 30 1 21 13 14 2 22 13 31 1 23 14 15 1 24 15 16 1 25 15 32 1 26 15 33 1 27 16 17 1 28 17 18 2 29 17 19 1 30 18 20 1 31 19 21 2 32 20 22 1 33 20 23 2 34 21 24 1 35 21 23 1 36 22 34 1 37 22 35 1 38 23 36 1 39 24 37 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1