@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3652 52 54 1 SMALL USER_CHARGES @ATOM 1 Br1 1.1629 6.9913 7.5304 Br 1 noname -0.0507 2 C1 1.2118 7.1373 5.6754 C.2 1 noname -0.0249 3 C2 0.5568 6.1824 4.8735 C.2 1 noname -0.0323 4 C3 1.9048 8.2004 5.0685 C.2 1 noname -0.0569 5 C4 0.5787 6.2894 3.4695 C.2 1 noname -0.0232 6 C5 1.9457 8.3055 3.6685 C.2 1 noname -0.0547 7 N1 -0.0503 5.3245 2.7496 N.3 1 noname 0.0083 8 C6 1.2907 7.3515 2.8716 C.2 1 noname -0.0551 9 C7 -0.8483 5.5125 1.6616 C.2 1 noname 0.0584 10 N2 -1.1064 6.7606 1.1896 N.2 1 noname -0.2177 11 C8 -1.4354 4.4065 1.0116 C.2 1 noname 0.0039 12 C9 -1.8985 6.9887 0.1166 C.2 1 noname 0.0594 13 C10 -2.2595 4.6666 -0.1103 C.2 1 noname 0.0255 14 C11 -1.2525 3.0665 1.4036 C.2 1 noname 0.0261 15 N3 -2.4645 5.9397 -0.5212 N.2 1 noname -0.2357 16 C12 -2.8696 3.6096 -0.8053 C.2 1 noname 0.0105 17 N4 -1.8565 2.0726 0.7077 N.2 1 noname -0.2557 18 C13 -2.6496 2.2926 -0.3722 C.2 1 noname 0.0392 19 N5 -3.2247 1.2677 -1.0342 N.3 1 noname -0.1052 20 C14 -3.0357 -0.0902 -0.6661 C.3 1 noname 0.0302 21 C15 -3.8318 -1.0232 -1.5941 C.3 1 noname 0.0955 22 O1 -3.4558 -0.7802 -2.9450 O.3 1 noname -0.3889 23 C16 -5.3509 -0.8272 -1.4180 C.3 1 noname 0.1097 24 O2 -5.7200 -1.1881 -0.0919 O.3 1 noname -0.3874 25 C17 -6.1480 -1.6671 -2.4360 C.3 1 noname 0.1106 26 O3 -5.7290 -3.0261 -2.3719 O.3 1 noname -0.3874 27 C18 -7.6641 -1.5841 -2.1709 C.3 1 noname 0.1056 28 O4 -8.0582 -0.2230 -2.0418 O.3 1 noname -0.3878 29 C19 -8.4701 -2.2170 -3.3158 C.3 1 noname 0.0718 30 O5 -8.1772 -3.6020 -3.4398 O.3 1 noname -0.3934 31 H1 0.0557 5.4064 5.3096 H 1 noname 0.0651 32 H2 2.3847 8.8995 5.6376 H 1 noname 0.0634 33 H3 2.4547 9.0736 3.2295 H 1 noname 0.0623 34 H4 0.0476 4.4155 3.0706 H 1 noname 0.1357 35 H5 1.3376 7.4305 1.8556 H 1 noname 0.0639 36 H6 -2.0655 7.9407 -0.2062 H 1 noname 0.1062 37 H7 -0.6685 2.8296 2.2067 H 1 noname 0.0848 38 H8 -3.4616 3.7977 -1.6152 H 1 noname 0.0679 39 H9 -3.7807 1.4627 -1.8041 H 1 noname 0.1297 40 H10 -1.9768 -0.3422 -0.7430 H 1 noname 0.0460 41 H11 -3.3618 -0.2452 0.3639 H 1 noname 0.0460 42 H12 -3.5799 -2.0542 -1.3440 H 1 noname 0.0642 43 H13 -3.8589 -1.4002 -3.5890 H 1 noname 0.2106 44 H14 -5.5930 0.2258 -1.5719 H 1 noname 0.0656 45 H15 -6.6701 -1.0541 0.1081 H 1 noname 0.2106 46 H16 -5.9471 -1.2851 -3.4379 H 1 noname 0.0657 47 H17 -6.2411 -3.6281 -2.9528 H 1 noname 0.2106 48 H18 -7.8972 -2.1061 -1.2418 H 1 noname 0.0652 49 H19 -9.0113 -0.0929 -1.8537 H 1 noname 0.2106 50 H20 -9.5352 -2.0999 -3.1108 H 1 noname 0.0591 51 H21 -8.2322 -1.7129 -4.2538 H 1 noname 0.0591 52 H22 -8.6862 -4.0610 -4.1417 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 33 1 12 7 9 1 13 7 34 1 14 8 35 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 36 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 37 1 26 16 18 1 27 16 38 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 39 1 32 20 21 1 33 20 40 1 34 20 41 1 35 21 22 1 36 21 23 1 37 21 42 1 38 22 43 1 39 23 24 1 40 23 25 1 41 23 44 1 42 24 45 1 43 25 26 1 44 25 27 1 45 25 46 1 46 26 47 1 47 27 28 1 48 27 29 1 49 27 48 1 50 28 49 1 51 29 30 1 52 29 50 1 53 29 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1