@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442766 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.5200 -26.6027 0.0893 Br 1 noname -0.0508 2 C1 0.1118 -25.8837 0.6213 C.2 1 noname -0.0256 3 C2 1.1597 -26.7306 1.0233 C.2 1 noname -0.0346 4 C3 0.3027 -24.4898 0.6244 C.2 1 noname -0.0346 5 C4 2.3906 -26.1856 1.4264 C.2 1 noname -0.0491 6 C5 1.5356 -23.9487 1.0274 C.2 1 noname -0.0491 7 C6 2.5926 -24.7896 1.4324 C.2 1 noname -0.0498 8 C7 3.8944 -24.2056 1.8554 C.3 1 noname 0.0328 9 C8 5.0393 -24.6616 0.9095 C.3 1 noname 0.0938 10 C9 4.2144 -24.5646 3.3294 C.3 1 noname -0.0032 11 O1 4.6653 -24.3915 -0.4463 O.3 1 noname -0.3467 12 C10 6.3232 -23.9826 1.2105 C.2 1 noname -0.0420 13 N1 3.1754 -24.1895 4.2244 N.3 1 noname 0.0217 14 C11 5.3802 -25.0445 -1.4952 C.3 1 noname 0.1469 15 C12 6.4582 -22.5906 1.0215 C.2 1 noname -0.0487 16 C13 7.4311 -24.7195 1.6795 C.2 1 noname -0.0487 17 N2 2.4884 -25.0164 4.9494 N.2 1 noname -0.2171 18 C14 2.7493 -22.9436 4.4675 C.2 1 noname -0.0261 19 O2 4.8532 -24.6364 -2.7541 O.3 1 noname -0.3585 20 C15 7.6741 -21.9466 1.3026 C.2 1 noname -0.0583 21 C16 8.6480 -24.0754 1.9615 C.2 1 noname -0.0583 22 N3 1.6144 -24.3774 5.6654 N.2 1 noname -0.1615 23 C17 1.7373 -23.0705 5.3975 C.2 1 noname 0.0570 24 C18 4.9512 -23.2504 -3.0731 C.3 1 noname 0.0384 25 C19 8.7700 -22.6895 1.7726 C.2 1 noname -0.0610 26 H1 1.0357 -27.7435 1.0274 H 1 noname 0.0634 27 H2 -0.4482 -23.8617 0.3354 H 1 noname 0.0634 28 H3 3.1415 -26.8106 1.7184 H 1 noname 0.0626 29 H4 1.6616 -22.9357 1.0254 H 1 noname 0.0626 30 H5 3.8264 -23.1166 1.7954 H 1 noname 0.0399 31 H6 5.1583 -25.7415 1.0225 H 1 noname 0.0662 32 H7 5.1283 -24.0545 3.6374 H 1 noname 0.0498 33 H8 4.3863 -25.6395 3.4104 H 1 noname 0.0498 34 H9 6.4401 -24.7924 -1.4462 H 1 noname 0.0883 35 H10 5.2632 -26.1244 -1.3972 H 1 noname 0.0883 36 H11 5.6682 -22.0456 0.6756 H 1 noname 0.0626 37 H12 7.3521 -25.7263 1.8196 H 1 noname 0.0626 38 H13 3.0963 -22.0806 4.0485 H 1 noname 0.0826 39 H14 7.7630 -20.9396 1.1626 H 1 noname 0.0622 40 H15 9.4439 -24.6154 2.3026 H 1 noname 0.0622 41 H16 1.1883 -22.3135 5.8055 H 1 noname 0.0873 42 H17 4.5222 -23.0804 -4.0610 H 1 noname 0.0530 43 H18 4.4041 -22.6594 -2.3381 H 1 noname 0.0530 44 H19 5.9980 -22.9444 -3.0790 H 1 noname 0.0530 45 H20 9.6539 -22.2215 1.9777 H 1 noname 0.0622 @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 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 18 1 27 14 19 1 28 14 34 1 29 14 35 1 30 15 20 1 31 15 36 1 32 16 21 2 33 16 37 1 34 17 22 2 35 18 23 2 36 18 38 1 37 19 24 1 38 20 25 2 39 20 39 1 40 21 25 1 41 21 40 1 42 22 23 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1