@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443295 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 18.1240 -19.7911 1.7326 Br 1 noname -0.0508 2 C1 18.3029 -17.9682 2.0587 C.2 1 noname -0.0127 3 C2 18.2048 -17.4711 3.3717 C.2 1 noname -0.0266 4 C3 18.5378 -17.0792 0.9928 C.2 1 noname -0.0266 5 C4 18.3437 -16.0951 3.6187 C.2 1 noname -0.0246 6 C5 18.6748 -15.7022 1.2389 C.2 1 noname -0.0246 7 C6 18.5827 -15.2041 2.5538 C.2 1 noname -0.0272 8 C7 18.7326 -13.8522 2.7949 C.2 1 noname 0.0262 9 N1 17.7916 -13.0062 2.5740 N.2 1 noname -0.2609 10 C8 19.9815 -13.3561 3.3339 C.3 1 noname 0.0637 11 N2 16.6396 -13.2701 2.1141 N.3 1 noname 0.0635 12 N3 21.1064 -13.6841 2.5070 N.3 1 noname 0.0413 13 C9 15.7016 -12.3151 1.8991 C.2 1 noname 0.0537 14 C10 21.4173 -13.1620 1.3021 C.2 1 noname 0.0179 15 C11 22.0583 -14.5940 2.8070 C.2 1 noname -0.0002 16 O1 15.9995 -11.1301 2.1782 O.2 1 noname -0.2833 17 C12 14.4196 -12.6460 1.3743 C.2 1 noname -0.0254 18 N4 20.7693 -12.1980 0.6012 N.2 1 noname -0.0046 19 C13 22.5782 -13.8029 0.8842 C.2 1 noname 0.0883 20 N5 22.9622 -14.6790 1.8191 N.2 1 noname -0.2253 21 C14 22.1232 -15.4049 4.0240 C.3 1 noname 0.0463 22 C15 13.4176 -11.6670 1.1283 C.2 1 noname 0.0076 23 C16 14.1086 -13.9959 1.0784 C.2 1 noname -0.0188 24 O2 21.1652 -11.8420 -0.4756 O.2 1 noname -0.1363 25 O3 19.7923 -11.6570 1.0342 O.3 1 noname -0.1363 26 N6 13.6026 -10.3550 1.3714 N.3 1 noname -0.1453 27 C17 12.1636 -12.0379 0.6084 C.2 1 noname -0.0565 28 C18 12.8556 -14.3618 0.5594 C.2 1 noname -0.0786 29 C19 11.8816 -13.3817 0.3234 C.2 1 noname -0.0445 30 H1 18.0348 -18.1051 4.1547 H 1 noname 0.0634 31 H2 18.6118 -17.4261 0.0349 H 1 noname 0.0634 32 H3 18.2727 -15.7461 4.5757 H 1 noname 0.0629 33 H4 18.8487 -15.0662 0.4589 H 1 noname 0.0629 34 H5 20.1065 -13.7811 4.3319 H 1 noname 0.0541 35 H6 19.9364 -12.2721 3.4540 H 1 noname 0.0541 36 H7 16.4256 -14.1910 1.9051 H 1 noname 0.1594 37 H8 23.0671 -13.6279 0.0053 H 1 noname 0.0879 38 H9 22.9980 -16.0538 3.9901 H 1 noname 0.0309 39 H10 22.1961 -14.7519 4.8931 H 1 noname 0.0309 40 H11 21.2262 -16.0178 4.1031 H 1 noname 0.0309 41 H12 14.7925 -14.7358 1.2384 H 1 noname 0.0631 42 H13 14.4484 -10.0420 1.7294 H 1 noname 0.1243 43 H14 12.8925 -9.7210 1.1895 H 1 noname 0.1243 44 H15 11.4496 -11.3288 0.4344 H 1 noname 0.0639 45 H16 12.6535 -15.3407 0.3545 H 1 noname 0.0622 46 H17 10.9705 -13.6446 -0.0534 H 1 noname 0.0623 @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 2 9 5 32 1 10 6 7 1 11 6 33 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 34 1 18 10 35 1 19 11 13 1 20 11 36 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 17 1 25 14 18 1 26 14 19 2 27 15 20 2 28 15 21 1 29 17 22 2 30 17 23 1 31 18 24 2 32 18 25 1 33 19 20 1 34 19 37 1 35 21 38 1 36 21 39 1 37 21 40 1 38 22 26 1 39 22 27 1 40 23 28 2 41 23 41 1 42 26 42 1 43 26 43 1 44 27 29 2 45 27 44 1 46 28 29 1 47 28 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1