@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3563 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 -4.0753 7.1838 0.8849 Br 1 noname -0.0507 2 C1 -3.0193 6.0388 -0.1340 C.2 1 noname -0.0244 3 C2 -2.1143 5.1648 0.4980 C.2 1 noname -0.0309 4 C3 -3.1253 6.0408 -1.5380 C.2 1 noname -0.0563 5 C4 -1.3273 4.2818 -0.2689 C.2 1 noname -0.0219 6 C5 -2.3293 5.1738 -2.3060 C.2 1 noname -0.0543 7 N1 -0.4543 3.4388 0.3410 N.3 1 noname 0.0099 8 C6 -1.4293 4.2998 -1.6740 C.2 1 noname -0.0538 9 C7 -0.7433 2.1448 0.7671 C.2 1 noname 0.0384 10 C8 0.8687 3.9678 0.5411 C.3 1 noname -0.0019 11 N2 0.3176 1.5108 1.3382 N.2 1 noname -0.2410 12 C9 -1.9714 1.4158 0.6851 C.2 1 noname -0.0118 13 C10 0.2935 0.2548 1.8262 C.2 1 noname 0.0409 14 C11 -1.9675 0.0917 1.2072 C.2 1 noname 0.0466 15 C12 -3.1905 1.8798 0.1342 C.2 1 noname 0.0268 16 N3 -0.8545 -0.4432 1.7543 N.2 1 noname -0.2512 17 C13 -3.1206 -0.7102 1.1783 C.2 1 noname 0.0379 18 C14 -4.3556 1.0858 0.1022 C.2 1 noname 0.0454 19 C15 -4.3167 -0.2151 0.6393 C.2 1 noname 0.0602 20 O1 -5.5307 1.5189 -0.4477 O.3 1 noname -0.2654 21 O2 -5.3978 -1.0431 0.6363 O.3 1 noname -0.2629 22 C16 -5.7068 2.8380 -0.9757 C.3 1 noname 0.0424 23 C17 -6.5819 -0.6670 1.3444 C.3 1 noname 0.0424 24 H1 -2.0303 5.1568 1.5160 H 1 noname 0.0651 25 H2 -3.7774 6.6709 -2.0080 H 1 noname 0.0634 26 H3 -2.4053 5.1799 -3.3230 H 1 noname 0.0623 27 H4 -0.8543 3.6718 -2.2370 H 1 noname 0.0639 28 H5 0.9806 4.9909 0.1701 H 1 noname 0.0403 29 H6 1.1046 3.9699 1.6072 H 1 noname 0.0403 30 H7 1.5947 3.3419 0.0201 H 1 noname 0.0403 31 H8 1.1285 -0.1581 2.2413 H 1 noname 0.1062 32 H9 -3.2646 2.8059 -0.2617 H 1 noname 0.0659 33 H10 -3.0926 -1.6572 1.5573 H 1 noname 0.0674 34 H11 -6.7299 2.9380 -1.3376 H 1 noname 0.0535 35 H12 -5.5328 3.5841 -0.1986 H 1 noname 0.0535 36 H13 -5.0198 3.0070 -1.8066 H 1 noname 0.0535 37 H14 -7.2970 -1.4870 1.2885 H 1 noname 0.0535 38 H15 -6.3489 -0.4740 2.3935 H 1 noname 0.0535 39 H16 -7.0360 0.2210 0.9044 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 26 1 12 7 9 1 13 7 10 1 14 8 27 1 15 9 11 2 16 9 12 1 17 10 28 1 18 10 29 1 19 10 30 1 20 11 13 1 21 12 14 1 22 12 15 2 23 13 16 2 24 13 31 1 25 14 17 2 26 14 16 1 27 15 18 1 28 15 32 1 29 17 19 1 30 17 33 1 31 18 20 1 32 18 19 2 33 19 21 1 34 20 22 1 35 21 23 1 36 22 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @SUBSTRUCTURE 1 noname 1