@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441145 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 70.1263 -10.5492 -0.0906 Br 1 noname -0.0490 2 C1 71.8253 -11.2661 0.1644 C.2 1 noname -0.0049 3 C2 72.9733 -10.4840 -0.0455 C.2 1 noname 0.0073 4 C3 71.9873 -12.6012 0.5715 C.2 1 noname 0.0124 5 N1 74.2004 -11.0310 0.1415 N.2 1 noname -0.2374 6 C4 73.2723 -13.1351 0.7676 C.2 1 noname 0.0404 7 C5 74.3964 -12.3180 0.5326 C.2 1 noname 0.0572 8 O1 73.4033 -14.4291 1.1636 O.3 1 noname -0.2592 9 N2 75.6274 -12.8550 0.7026 N.3 1 noname 0.0586 10 C6 73.7313 -14.6911 2.5328 C.3 1 noname 0.0786 11 C7 76.8044 -12.2149 0.5397 C.2 1 noname 0.0938 12 C8 73.8272 -16.1451 2.7419 C.2 1 noname -0.0434 13 S1 76.9843 -10.5507 0.0787 S.3 1 noname -0.2149 14 N3 77.9524 -12.8759 0.7447 N.2 1 noname -0.2192 15 C9 72.6951 -16.9601 2.5379 C.2 1 noname -0.0497 16 C10 75.0392 -16.7411 3.1490 C.2 1 noname -0.0497 17 C11 78.6894 -10.8097 0.1867 C.2 1 noname 0.0089 18 C12 79.0314 -12.1058 0.5518 C.2 1 noname 0.0321 19 C13 72.7721 -18.3492 2.7369 C.2 1 noname -0.0585 20 C14 75.1172 -18.1302 3.3480 C.2 1 noname -0.0585 21 C15 80.4135 -12.5948 0.7128 C.3 1 noname 0.0501 22 C16 73.9841 -18.9342 3.1420 C.2 1 noname -0.0611 23 C17 80.6524 -13.0827 2.1530 C.3 1 noname -0.0571 24 C18 80.7044 -13.7348 -0.2801 C.3 1 noname -0.0571 25 H1 72.8963 -9.5099 -0.3394 H 1 noname 0.0852 26 H2 71.1722 -13.1941 0.7336 H 1 noname 0.0663 27 H3 75.6683 -13.7860 0.9687 H 1 noname 0.1382 28 H4 74.6773 -14.2070 2.7879 H 1 noname 0.0623 29 H5 72.9512 -14.2890 3.1839 H 1 noname 0.0623 30 H6 71.8120 -16.5411 2.2430 H 1 noname 0.0626 31 H7 75.8672 -16.1640 3.3000 H 1 noname 0.0626 32 H8 79.3774 -10.0796 -0.0011 H 1 noname 0.0759 33 H9 71.9489 -18.9332 2.5870 H 1 noname 0.0622 34 H10 75.9972 -18.5541 3.6411 H 1 noname 0.0622 35 H11 81.1145 -11.7827 0.5099 H 1 noname 0.0363 36 H12 74.0400 -19.9432 3.2860 H 1 noname 0.0622 37 H13 79.9913 -13.9197 2.3821 H 1 noname 0.0237 38 H14 80.4624 -12.2716 2.8581 H 1 noname 0.0237 39 H15 81.6874 -13.4067 2.2590 H 1 noname 0.0237 40 H16 81.7384 -14.0618 -0.1640 H 1 noname 0.0237 41 H17 80.0403 -14.5798 -0.0901 H 1 noname 0.0237 42 H18 80.5583 -13.3837 -1.3031 H 1 noname 0.0237 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 9 11 1 14 9 27 1 15 10 12 1 16 10 28 1 17 10 29 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 16 1 22 13 17 1 23 14 18 1 24 15 19 1 25 15 30 1 26 16 20 2 27 16 31 1 28 17 18 2 29 17 32 1 30 18 21 1 31 19 22 2 32 19 33 1 33 20 22 1 34 20 34 1 35 21 23 1 36 21 24 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1