@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445942 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 9.0998 -6.0896 3.9686 Br 1 noname -0.0435 2 C1 7.9287 -7.4387 3.4006 C.2 1 noname 0.1066 3 C2 7.1686 -8.0877 4.4187 C.2 1 noname 0.1483 4 C3 7.6577 -7.7376 2.0416 C.2 1 noname -0.0175 5 O1 7.3856 -7.8656 5.6358 O.2 1 noname -0.2571 6 N1 6.1615 -8.9487 4.0437 N.3 1 noname -0.0822 7 N2 8.3637 -7.2676 0.9356 N.3 1 noname -0.1240 8 C4 6.5506 -8.6026 1.8066 C.2 1 noname 0.0441 9 N3 5.8965 -9.1466 2.8076 N.2 1 noname -0.1915 10 C5 5.3864 -9.6087 4.9478 C.2 1 noname -0.0078 11 C6 9.7637 -6.9135 0.9876 C.3 1 noname 0.0286 12 C7 7.7126 -7.1735 -0.3544 C.3 1 noname 0.0076 13 C8 4.0153 -9.2996 5.0658 C.2 1 noname -0.0186 14 C9 5.9374 -10.6177 5.7649 C.2 1 noname -0.0186 15 C10 10.5027 -7.2915 -0.2373 C.2 1 noname -0.0391 16 C11 8.5516 -6.4295 -1.4144 C.3 1 noname 0.0262 17 C12 3.2082 -9.9856 5.9909 C.2 1 noname -0.0491 18 C13 5.1314 -11.3027 6.6910 C.2 1 noname -0.0491 19 C14 9.8966 -7.0345 -1.4843 C.2 1 noname -0.0046 20 C15 11.7687 -7.9055 -0.1823 C.2 1 noname -0.0426 21 C16 3.7662 -10.9866 6.8040 C.2 1 noname -0.0512 22 C17 10.5636 -7.3904 -2.6824 C.2 1 noname -0.0089 23 C18 12.4327 -8.2555 -1.3683 C.2 1 noname -0.0543 24 C19 10.0375 -7.1704 -3.8514 C.1 1 noname 0.0598 25 C20 11.8346 -7.9984 -2.6133 C.2 1 noname -0.0183 26 N4 9.5705 -6.9763 -4.8824 N.1 1 noname -0.1839 27 H1 6.2645 -8.8496 0.8616 H 1 noname 0.0870 28 H2 9.8427 -5.8314 1.1016 H 1 noname 0.0485 29 H3 10.2547 -7.4015 1.8297 H 1 noname 0.0485 30 H4 7.5035 -8.1735 -0.7393 H 1 noname 0.0438 31 H5 6.7695 -6.6325 -0.2483 H 1 noname 0.0438 32 H6 3.6033 -8.5745 4.4768 H 1 noname 0.0640 33 H7 6.9265 -10.8537 5.6869 H 1 noname 0.0640 34 H8 8.0295 -6.4704 -2.3704 H 1 noname 0.0329 35 H9 8.6465 -5.3833 -1.1153 H 1 noname 0.0329 36 H10 2.2172 -9.7565 6.0710 H 1 noname 0.0623 37 H11 5.5363 -12.0296 7.2810 H 1 noname 0.0623 38 H12 12.2077 -8.0965 0.7187 H 1 noname 0.0626 39 H13 3.1811 -11.4836 7.4751 H 1 noname 0.0622 40 H14 13.3517 -8.6975 -1.3253 H 1 noname 0.0623 41 H15 12.3356 -8.2624 -3.4643 H 1 noname 0.0636 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 9 2 13 8 27 1 14 10 13 2 15 10 14 1 16 11 15 1 17 11 28 1 18 11 29 1 19 12 16 1 20 12 30 1 21 12 31 1 22 13 17 1 23 13 32 1 24 14 18 2 25 14 33 1 26 15 19 2 27 15 20 1 28 16 19 1 29 16 34 1 30 16 35 1 31 17 21 2 32 17 36 1 33 18 21 1 34 18 37 1 35 19 22 1 36 20 23 2 37 20 38 1 38 21 39 1 39 22 24 1 40 22 25 2 41 23 25 1 42 23 40 1 43 24 26 3 44 25 41 1 @SUBSTRUCTURE 1 noname 1