@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3714 54 56 1 SMALL USER_CHARGES @ATOM 1 Br1 1.0746 6.3699 5.2015 Br 1 noname -0.0507 2 C1 -0.7574 6.3639 4.8705 C.2 1 noname -0.0249 3 C2 -1.3015 5.4779 3.9205 C.2 1 noname -0.0323 4 C3 -1.6035 7.2450 5.5696 C.2 1 noname -0.0570 5 C4 -2.6846 5.4710 3.6566 C.2 1 noname -0.0232 6 C5 -2.9866 7.2320 5.3257 C.2 1 noname -0.0547 7 N1 -3.1537 4.5790 2.7456 N.3 1 noname 0.0078 8 C6 -3.5257 6.3441 4.3797 C.2 1 noname -0.0552 9 C7 -4.0848 4.8161 1.7796 C.2 1 noname 0.0600 10 N2 -4.6389 6.0482 1.6346 N.2 1 noname -0.2180 11 C8 -4.4778 3.7821 0.9016 C.2 1 noname 0.0184 12 C9 -5.5630 6.3313 0.6887 C.2 1 noname 0.0598 13 C10 -5.4489 4.1052 -0.0773 C.2 1 noname 0.0103 14 C11 -3.9589 2.4711 0.9577 C.2 1 noname -0.0012 15 N3 -5.9601 5.3563 -0.1582 N.2 1 noname -0.2371 16 C12 -5.8760 3.1062 -0.9673 C.2 1 noname 0.0389 17 C13 -4.4180 1.5092 0.0416 C.2 1 noname 0.0346 18 N4 -5.3530 1.8582 -0.8782 N.2 1 noname -0.2510 19 N5 -3.9260 0.2552 0.0897 N.3 1 noname -0.1080 20 C14 -4.3511 -0.7707 -0.7931 C.3 1 noname 0.0026 21 C15 -3.5961 -2.0808 -0.5161 C.3 1 noname -0.0273 22 C16 -3.8972 -2.6368 0.8879 C.3 1 noname -0.0004 23 N6 -3.3262 -1.7736 1.9460 N.3 1 noname -0.2986 24 C17 -4.0743 -1.9196 3.2141 C.3 1 noname 0.0216 25 C18 -1.8832 -2.0376 2.1381 C.3 1 noname 0.0216 26 C19 -5.2984 -0.9935 3.2132 C.3 1 noname 0.0559 27 C20 -1.1812 -0.7935 2.7012 C.3 1 noname 0.0559 28 O1 -4.8725 0.3625 3.1962 O.3 1 noname -0.3949 29 O2 -1.3503 0.2995 1.8082 O.3 1 noname -0.3949 30 H1 -0.6906 4.8360 3.4125 H 1 noname 0.0651 31 H2 -1.2225 7.8931 6.2607 H 1 noname 0.0634 32 H3 -3.6017 7.8661 5.8378 H 1 noname 0.0623 33 H4 -2.7537 3.6971 2.7606 H 1 noname 0.1357 34 H5 -4.5338 6.3351 4.2207 H 1 noname 0.0639 35 H6 -5.9551 7.2704 0.6147 H 1 noname 0.1062 36 H7 -3.2599 2.2122 1.6547 H 1 noname 0.0664 37 H8 -6.5761 3.3163 -1.6803 H 1 noname 0.0863 38 H9 -3.2600 0.0392 0.7658 H 1 noname 0.1296 39 H10 -5.4222 -0.9417 -0.6731 H 1 noname 0.0433 40 H11 -4.1532 -0.4686 -1.8231 H 1 noname 0.0433 41 H12 -3.9142 -2.8198 -1.2521 H 1 noname 0.0293 42 H13 -2.5261 -1.9127 -0.6360 H 1 noname 0.0293 43 H14 -4.9813 -2.7027 0.9920 H 1 noname 0.0431 44 H15 -3.4872 -3.6458 0.9710 H 1 noname 0.0431 45 H16 -4.3974 -2.9536 3.3472 H 1 noname 0.0454 46 H17 -3.4524 -1.6435 4.0652 H 1 noname 0.0454 47 H18 -1.7393 -2.8806 2.8172 H 1 noname 0.0454 48 H19 -1.4082 -2.2786 1.1881 H 1 noname 0.0454 49 H20 -5.9185 -1.1885 2.3382 H 1 noname 0.0576 50 H21 -5.8855 -1.1715 4.1143 H 1 noname 0.0576 51 H22 -1.5953 -0.5324 3.6743 H 1 noname 0.0576 52 H23 -0.1172 -1.0035 2.8122 H 1 noname 0.0576 53 H24 -5.6026 1.0156 3.1653 H 1 noname 0.2100 54 H25 -0.9124 1.1276 2.0973 H 1 noname 0.2100 @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 19 20 1 31 19 38 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 1 42 23 25 1 43 24 26 1 44 24 45 1 45 24 46 1 46 25 27 1 47 25 47 1 48 25 48 1 49 26 28 1 50 26 49 1 51 26 50 1 52 27 29 1 53 27 51 1 54 27 52 1 55 28 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1