@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3642 46 49 1 SMALL USER_CHARGES @ATOM 1 Br1 0.3521 3.5254 -5.9100 Br 1 noname -0.0507 2 C1 1.2330 3.3435 -4.2801 C.2 1 noname -0.0249 3 C2 0.4950 3.2075 -3.0891 C.2 1 noname -0.0324 4 C3 2.6389 3.3425 -4.2330 C.2 1 noname -0.0570 5 C4 1.1509 3.0586 -1.8511 C.2 1 noname -0.0232 6 C5 3.3018 3.2116 -3.0020 C.2 1 noname -0.0547 7 N1 0.3799 2.9556 -0.7371 N.3 1 noname 0.0062 8 C6 2.5607 3.0777 -1.8150 C.2 1 noname -0.0552 9 C7 0.5708 2.1087 0.3128 C.2 1 noname 0.0483 10 N2 1.6107 1.2358 0.3239 N.2 1 noname -0.2298 11 C8 -0.3291 2.1148 1.4018 C.2 1 noname -0.0022 12 C9 1.8327 0.3699 1.3379 C.2 1 noname 0.0521 13 C10 -0.0761 1.1909 2.4578 C.2 1 noname 0.0559 14 C11 -1.4450 2.9818 1.4799 C.2 1 noname 0.0014 15 N3 0.9867 0.3570 2.3919 N.2 1 noname -0.2400 16 C12 -0.9271 1.1279 3.5798 C.2 1 noname 0.0078 17 C13 -2.2801 2.9009 2.6059 C.2 1 noname -0.0208 18 C14 -2.0291 1.9940 3.6318 C.2 1 noname -0.0654 19 C15 -3.4331 3.6009 2.9459 C.2 1 noname -0.0255 20 N4 -2.9811 2.1280 4.5669 N.3 1 noname -0.0721 21 C16 -3.8401 3.0880 4.1769 C.2 1 noname -0.1016 22 C17 -4.0921 4.6589 2.1650 C.3 1 noname 0.0256 23 N5 -4.4411 4.1949 0.8031 N.3 1 noname -0.2927 24 C18 -5.5881 3.2550 0.8251 C.3 1 noname 0.0849 25 C19 -4.7502 5.3639 -0.0457 C.3 1 noname -0.0124 26 C20 -5.7422 2.5901 -0.4387 C.2 1 noname 0.1422 27 O1 -6.7642 2.7212 -1.0926 O.2 1 noname -0.2507 28 O2 -4.7763 1.8242 -0.9086 O.3 1 noname -0.2148 29 H1 -0.5269 3.2116 -3.1180 H 1 noname 0.0651 30 H2 3.1868 3.4406 -5.0889 H 1 noname 0.0634 31 H3 4.3217 3.2187 -2.9680 H 1 noname 0.0623 32 H4 -0.4140 3.5107 -0.7110 H 1 noname 0.1357 33 H5 3.0537 2.9967 -0.9250 H 1 noname 0.0639 34 H6 2.6276 -0.2669 1.3069 H 1 noname 0.1062 35 H7 -1.6531 3.6518 0.7380 H 1 noname 0.0637 36 H8 -0.7502 0.4660 4.3358 H 1 noname 0.0665 37 H9 -3.0422 1.6151 5.3869 H 1 noname 0.1522 38 H10 -4.6621 3.3920 4.7009 H 1 noname 0.0792 39 H11 -4.9891 5.0069 2.6810 H 1 noname 0.0481 40 H12 -3.3912 5.4929 2.0941 H 1 noname 0.0481 41 H13 -5.4252 2.4821 1.5761 H 1 noname 0.0538 42 H14 -6.5052 3.7921 1.0772 H 1 noname 0.0538 43 H15 -4.9622 5.0430 -1.0656 H 1 noname 0.0394 44 H16 -5.6152 5.9010 0.3472 H 1 noname 0.0394 45 H17 -3.8943 6.0379 -0.0707 H 1 noname 0.0394 46 H18 -4.9833 1.4213 -1.7765 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 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 37 1 35 21 38 1 36 22 23 1 37 22 39 1 38 22 40 1 39 23 24 1 40 23 25 1 41 24 26 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 47 26 27 2 48 26 28 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1