@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3671 41 43 1 SMALL USER_CHARGES @ATOM 1 Br1 2.6423 9.8011 2.9068 Br 1 noname -0.0507 2 C1 1.8333 8.3221 3.6969 C.2 1 noname -0.0249 3 C2 1.2043 7.3482 2.8979 C.2 1 noname -0.0323 4 C3 1.8523 8.1712 5.0959 C.2 1 noname -0.0569 5 C4 0.5823 6.2283 3.4910 C.2 1 noname -0.0232 6 C5 1.2493 7.0502 5.6909 C.2 1 noname -0.0547 7 N1 -0.0157 5.2493 2.7640 N.3 1 noname 0.0083 8 C6 0.6222 6.0803 4.8900 C.2 1 noname -0.0551 9 C7 -0.8937 5.4263 1.7381 C.2 1 noname 0.0584 10 N2 -1.2727 6.6724 1.3491 N.2 1 noname -0.2177 11 C8 -1.4417 4.3104 1.0701 C.2 1 noname 0.0037 12 C9 -2.1508 6.8904 0.3442 C.2 1 noname 0.0594 13 C10 -2.3588 4.5605 0.0212 C.2 1 noname 0.0254 14 C11 -1.1358 2.9705 1.3782 C.2 1 noname 0.0261 15 N3 -2.6838 5.8325 -0.3087 N.2 1 noname -0.2357 16 C12 -2.9408 3.4955 -0.6846 C.2 1 noname 0.0102 17 N4 -1.7178 1.9686 0.6742 N.2 1 noname -0.2559 18 C13 -2.5998 2.1796 -0.3346 C.2 1 noname 0.0391 19 N5 -3.1549 1.1486 -1.0055 N.3 1 noname -0.1070 20 C14 -2.8619 -0.2072 -0.7095 C.3 1 noname 0.0019 21 C15 -3.6570 -1.1201 -1.6534 C.3 1 noname -0.0309 22 C16 -3.3580 -2.5980 -1.3494 C.3 1 noname 0.0347 23 C17 -4.1020 -3.4610 -2.2223 C.2 1 noname 0.1348 24 O1 -3.5291 -4.2140 -2.9922 O.2 1 noname -0.2559 25 O2 -5.4210 -3.4590 -2.1943 O.3 1 noname -0.2189 26 H1 1.1993 7.4492 1.8820 H 1 noname 0.0651 27 H2 2.3052 8.8692 5.6879 H 1 noname 0.0634 28 H3 1.2672 6.9393 6.7049 H 1 noname 0.0623 29 H4 0.1692 4.3374 3.0340 H 1 noname 0.1357 30 H5 0.1892 5.2684 5.3310 H 1 noname 0.0639 31 H6 -2.4088 7.8414 0.0812 H 1 noname 0.1062 32 H7 -0.4798 2.7405 2.1252 H 1 noname 0.0848 33 H8 -3.6018 3.6776 -1.4405 H 1 noname 0.0679 34 H9 -3.7809 1.3437 -1.7205 H 1 noname 0.1296 35 H10 -1.7950 -0.3922 -0.8444 H 1 noname 0.0432 36 H11 -3.1390 -0.4271 0.3225 H 1 noname 0.0432 37 H12 -4.7240 -0.9311 -1.5203 H 1 noname 0.0285 38 H13 -3.3800 -0.8991 -2.6853 H 1 noname 0.0285 39 H14 -2.2891 -2.7800 -1.4783 H 1 noname 0.0373 40 H15 -3.6320 -2.8190 -0.3173 H 1 noname 0.0373 41 H16 -5.8271 -4.0879 -2.8252 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 34 1 32 20 21 1 33 20 35 1 34 20 36 1 35 21 22 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 2 42 23 25 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1