@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3717 42 45 1 SMALL USER_CHARGES @ATOM 1 Br1 0.7022 8.5384 3.5148 Br 1 noname -0.0507 2 C1 -0.7618 7.5034 4.0169 C.2 1 noname -0.0249 3 C2 -1.2859 6.5434 3.1299 C.2 1 noname -0.0323 4 C3 -1.3479 7.6764 5.2850 C.2 1 noname -0.0570 5 C4 -2.3960 5.7624 3.5060 C.2 1 noname -0.0232 6 C5 -2.4520 6.8934 5.6641 C.2 1 noname -0.0547 7 N1 -2.8901 4.8344 2.6570 N.3 1 noname 0.0078 8 C6 -2.9741 5.9364 4.7771 C.2 1 noname -0.0552 9 C7 -3.8672 5.0774 1.7420 C.2 1 noname 0.0600 10 N2 -4.4122 6.3186 1.6350 N.2 1 noname -0.2180 11 C8 -4.3302 4.0474 0.8940 C.2 1 noname 0.0184 12 C9 -5.3873 6.6136 0.7460 C.2 1 noname 0.0598 13 C10 -5.3534 4.3855 -0.0240 C.2 1 noname 0.0103 14 C11 -3.8293 2.7294 0.9220 C.2 1 noname -0.0012 15 N3 -5.8494 5.6437 -0.0748 N.2 1 noname -0.2371 16 C12 -5.8484 3.3925 -0.8860 C.2 1 noname 0.0389 17 C13 -4.3584 1.7734 0.0380 C.2 1 noname 0.0346 18 N4 -5.3405 2.1365 -0.8269 N.2 1 noname -0.2510 19 N5 -3.8814 0.5114 0.0581 N.3 1 noname -0.1078 20 C14 -4.3655 -0.5065 -0.8028 C.3 1 noname 0.0067 21 C15 -3.5955 -1.8106 -0.5328 C.3 1 noname 0.0309 22 C16 -4.0355 -2.8956 -1.4168 C.2 1 noname -0.0709 23 N6 -3.2885 -3.5256 -2.3288 N.3 1 noname -0.0531 24 C17 -5.2966 -3.4786 -1.4708 C.2 1 noname 0.0034 25 C18 -4.0486 -4.4546 -2.9238 C.2 1 noname -0.0619 26 N7 -5.2897 -4.4396 -2.4068 N.2 1 noname -0.2466 27 H1 -0.8669 6.4114 2.2079 H 1 noname 0.0651 28 H2 -0.9769 8.3685 5.9381 H 1 noname 0.0634 29 H3 -2.8751 7.0195 6.5842 H 1 noname 0.0623 30 H4 -2.5241 3.9384 2.7080 H 1 noname 0.1357 31 H5 -3.7762 5.3704 5.0572 H 1 noname 0.0639 32 H6 -5.7704 7.5577 0.6961 H 1 noname 0.1062 33 H7 -3.0913 2.4624 1.5751 H 1 noname 0.0664 34 H8 -6.5865 3.6116 -1.5549 H 1 noname 0.0863 35 H9 -3.1774 0.2904 0.6882 H 1 noname 0.1296 36 H10 -5.4316 -0.6625 -0.6178 H 1 noname 0.0436 37 H11 -4.2205 -0.2055 -1.8429 H 1 noname 0.0436 38 H12 -2.5315 -1.6305 -0.6978 H 1 noname 0.0343 39 H13 -3.7445 -2.1125 0.5042 H 1 noname 0.0343 40 H14 -2.3565 -3.3416 -2.5258 H 1 noname 0.1534 41 H15 -6.0967 -3.2185 -0.8927 H 1 noname 0.0856 42 H16 -3.7316 -5.0836 -3.6628 H 1 noname 0.1013 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 38 1 37 21 39 1 38 22 23 1 39 22 24 2 40 23 25 1 41 23 40 1 42 24 26 1 43 24 41 1 44 25 26 2 45 25 42 1 @SUBSTRUCTURE 1 noname 1