@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3640 54 57 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2711 3.2140 -2.8565 Br 1 noname -0.0507 2 C1 3.4130 3.1910 -2.9605 C.2 1 noname -0.0249 3 C2 2.6400 3.0411 -1.7934 C.2 1 noname -0.0324 4 C3 2.7740 3.3271 -4.2074 C.2 1 noname -0.0570 5 C4 1.2299 3.0131 -1.8643 C.2 1 noname -0.0232 6 C5 1.3719 3.3181 -4.2834 C.2 1 noname -0.0547 7 N1 0.4329 2.8992 -0.7693 N.3 1 noname 0.0062 8 C6 0.6049 3.1682 -3.1153 C.2 1 noname -0.0552 9 C7 0.6058 2.0513 0.2837 C.2 1 noname 0.0483 10 N2 1.6507 1.1833 0.3137 N.2 1 noname -0.2298 11 C8 -0.3132 2.0533 1.3568 C.2 1 noname -0.0022 12 C9 1.8597 0.3214 1.3338 C.2 1 noname 0.0521 13 C10 -0.0692 1.1383 2.4208 C.2 1 noname 0.0559 14 C11 -1.4362 2.9134 1.4138 C.2 1 noname 0.0014 15 N3 0.9986 0.3084 2.3758 N.2 1 noname -0.2400 16 C12 -0.9323 1.0814 3.5349 C.2 1 noname 0.0078 17 C13 -2.2863 2.8384 2.5289 C.2 1 noname -0.0208 18 C14 -2.0364 1.9445 3.5679 C.2 1 noname -0.0654 19 C15 -3.4363 3.5465 2.8639 C.2 1 noname -0.0255 20 N4 -2.9874 2.0926 4.5020 N.3 1 noname -0.0721 21 C16 -3.8404 3.0536 4.1040 C.2 1 noname -0.1016 22 C17 -4.0994 4.6105 2.0940 C.3 1 noname 0.0251 23 N5 -4.0535 5.9046 2.8141 N.3 1 noname -0.3007 24 C18 -2.6985 6.5047 2.7322 C.3 1 noname 0.0110 25 C19 -5.0605 6.8127 2.2302 C.3 1 noname -0.0129 26 C20 -2.5086 7.6278 3.7662 C.3 1 noname 0.0104 27 N6 -1.1446 8.1978 3.7053 N.3 1 noname -0.3080 28 C21 -1.1106 9.4749 4.4423 C.3 1 noname -0.0136 29 C22 -0.1467 7.2819 4.2923 C.3 1 noname -0.0136 30 H1 3.1009 2.9572 -0.8863 H 1 noname 0.0651 31 H2 3.3219 3.4371 -5.0614 H 1 noname 0.0634 32 H3 0.9098 3.4221 -5.1873 H 1 noname 0.0623 33 H4 -0.3631 3.4503 -0.7592 H 1 noname 0.1357 34 H5 -0.4141 3.1683 -3.1812 H 1 noname 0.0639 35 H6 2.6576 -0.3135 1.3168 H 1 noname 0.1062 36 H7 -1.6313 3.5805 0.6659 H 1 noname 0.0637 37 H8 -0.7583 0.4295 4.2999 H 1 noname 0.0665 38 H9 -3.0475 1.5926 5.3311 H 1 noname 0.1522 39 H10 -4.6565 3.3726 4.6281 H 1 noname 0.0792 40 H11 -3.6344 4.7216 1.1121 H 1 noname 0.0481 41 H12 -5.1364 4.3056 1.9451 H 1 noname 0.0481 42 H13 -1.9546 5.7377 2.9332 H 1 noname 0.0443 43 H14 -2.5206 6.9017 1.7312 H 1 noname 0.0443 44 H15 -5.1035 7.7458 2.7902 H 1 noname 0.0394 45 H16 -4.8186 7.0298 1.1882 H 1 noname 0.0394 46 H17 -6.0466 6.3477 2.2752 H 1 noname 0.0394 47 H18 -3.2266 8.4188 3.5482 H 1 noname 0.0443 48 H19 -2.7126 7.2388 4.7663 H 1 noname 0.0443 49 H20 -0.1107 9.9070 4.3863 H 1 noname 0.0394 50 H21 -1.8147 10.1779 3.9954 H 1 noname 0.0394 51 H22 -1.3757 9.3189 5.4894 H 1 noname 0.0394 52 H23 0.8352 7.7579 4.2913 H 1 noname 0.0394 53 H24 -0.4168 7.0299 5.3194 H 1 noname 0.0394 54 H25 -0.0787 6.3669 3.7054 H 1 noname 0.0394 @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 44 1 45 25 45 1 46 25 46 1 47 26 27 1 48 26 47 1 49 26 48 1 50 27 28 1 51 27 29 1 52 28 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 noname 1