@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3639 48 52 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9425 0.8019 -4.8181 Br 1 noname -0.0507 2 C1 2.3384 2.2379 -3.7990 C.2 1 noname -0.0249 3 C2 1.5444 2.0120 -2.6579 C.2 1 noname -0.0324 4 C3 2.6704 3.5550 -4.1680 C.2 1 noname -0.0570 5 C4 1.0933 3.0940 -1.8719 C.2 1 noname -0.0232 6 C5 2.2073 4.6380 -3.4019 C.2 1 noname -0.0547 7 N1 0.3043 2.9410 -0.7768 N.3 1 noname 0.0062 8 C6 1.4193 4.4070 -2.2629 C.2 1 noname -0.0552 9 C7 0.4342 2.0041 0.2041 C.2 1 noname 0.0483 10 N2 1.4401 1.0921 0.1692 N.2 1 noname -0.2298 11 C8 -0.4728 1.9791 1.2862 C.2 1 noname -0.0022 12 C9 1.6111 0.1501 1.1242 C.2 1 noname 0.0521 13 C10 -0.2718 0.9792 2.2812 C.2 1 noname 0.0559 14 C11 -1.5478 2.8912 1.4152 C.2 1 noname 0.0014 15 N3 0.7541 0.1032 2.1682 N.2 1 noname -0.2400 16 C12 -1.1309 0.8862 3.3953 C.2 1 noname 0.0078 17 C13 -2.3889 2.7832 2.5343 C.2 1 noname -0.0208 18 C14 -2.1849 1.8053 3.5033 C.2 1 noname -0.0654 19 C15 -3.4919 3.5323 2.9274 C.2 1 noname -0.0255 20 N4 -3.1220 1.9413 4.4533 N.3 1 noname -0.0721 21 C16 -3.9210 2.9753 4.1324 C.2 1 noname -0.1016 22 C17 -4.0820 4.6803 2.2214 C.3 1 noname 0.0255 23 N5 -3.0810 5.7424 1.9784 N.3 1 noname -0.2944 24 C18 -3.6161 6.7184 1.0065 C.3 1 noname 0.0222 25 C19 -2.7101 6.4434 3.2285 C.3 1 noname 0.0222 26 C20 -2.5611 7.7955 0.7125 C.3 1 noname 0.0595 27 C21 -1.6591 7.5215 2.9295 C.3 1 noname 0.0595 28 O1 -2.1602 8.4105 1.9345 O.3 1 noname -0.3786 29 H1 1.2883 1.0580 -2.3989 H 1 noname 0.0651 30 H2 3.2434 3.7331 -4.9939 H 1 noname 0.0634 31 H3 2.4443 5.5921 -3.6739 H 1 noname 0.0623 32 H4 -0.3987 3.5981 -0.6598 H 1 noname 0.1357 33 H5 1.0853 5.2011 -1.7148 H 1 noname 0.0639 34 H6 2.3791 -0.5177 1.0572 H 1 noname 0.1062 35 H7 -1.7149 3.6202 0.7202 H 1 noname 0.0637 36 H8 -0.9879 0.1723 4.1103 H 1 noname 0.0665 37 H9 -3.2070 1.3864 5.2444 H 1 noname 0.1522 38 H10 -4.7150 3.3014 4.6845 H 1 noname 0.0792 39 H11 -4.4581 4.3164 1.2634 H 1 noname 0.0481 40 H12 -4.9230 5.0834 2.7894 H 1 noname 0.0481 41 H13 -3.8651 6.2125 0.0735 H 1 noname 0.0454 42 H14 -4.5142 7.1935 1.4055 H 1 noname 0.0454 43 H15 -3.5901 6.9145 3.6705 H 1 noname 0.0454 44 H16 -2.2861 5.7385 3.9445 H 1 noname 0.0454 45 H17 -2.9842 8.5495 0.0485 H 1 noname 0.0579 46 H18 -1.6972 7.3375 0.2305 H 1 noname 0.0579 47 H19 -0.7431 7.0485 2.5715 H 1 noname 0.0579 48 H20 -1.4412 8.0815 3.8386 H 1 noname 0.0579 @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 27 1 45 25 43 1 46 25 44 1 47 26 28 1 48 26 45 1 49 26 46 1 50 27 28 1 51 27 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1