@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443296 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 4.4215 -15.9297 7.0288 Br 1 noname -0.0508 2 C1 5.1184 -14.4167 6.1989 C.2 1 noname -0.0127 3 C2 4.5844 -13.1456 6.4819 C.2 1 noname -0.0266 4 C3 6.1824 -14.5386 5.2850 C.2 1 noname -0.0266 5 C4 5.1093 -12.0036 5.8540 C.2 1 noname -0.0246 6 C5 6.7083 -13.3956 4.6580 C.2 1 noname -0.0246 7 C6 6.1753 -12.1225 4.9400 C.2 1 noname -0.0272 8 C7 6.6892 -10.9985 4.3251 C.2 1 noname 0.0262 9 N1 6.0972 -10.4235 3.3421 N.2 1 noname -0.2608 10 C8 7.9492 -10.4455 4.7791 C.3 1 noname 0.0637 11 N2 4.9971 -10.7774 2.8202 N.3 1 noname 0.0646 12 N3 7.9311 -10.0995 6.1702 N.3 1 noname 0.0413 13 C9 4.4421 -10.1164 1.7772 C.2 1 noname 0.0630 14 C10 7.2551 -9.0864 6.7552 C.2 1 noname 0.0179 15 C11 8.6011 -10.7484 7.1462 C.2 1 noname -0.0002 16 O1 5.0290 -9.1194 1.2963 O.2 1 noname -0.2818 17 C12 3.2080 -10.5424 1.2353 C.2 1 noname 0.0138 18 N4 6.4631 -8.1484 6.1772 N.2 1 noname -0.0046 19 C13 7.5301 -9.1644 8.1162 C.2 1 noname 0.0883 20 N5 8.3610 -10.1884 8.3412 N.2 1 noname -0.2253 21 C14 9.4670 -11.9143 6.9672 C.3 1 noname 0.0463 22 C15 2.3110 -9.6303 0.6264 C.2 1 noname 0.0391 23 C16 2.8420 -11.9073 1.2963 C.2 1 noname -0.0079 24 O2 5.9100 -7.3103 6.8383 O.2 1 noname -0.1363 25 O3 6.2980 -8.1103 4.9913 O.3 1 noname -0.1363 26 O4 2.5809 -8.3053 0.5314 O.3 1 noname -0.2775 27 C17 1.0870 -10.0783 0.0994 C.2 1 noname -0.0187 28 C18 1.6190 -12.3513 0.7674 C.2 1 noname -0.0590 29 C19 0.7399 -11.4362 0.1695 C.2 1 noname -0.0343 30 H1 3.8123 -13.0426 7.1430 H 1 noname 0.0634 31 H2 6.5793 -15.4546 5.0700 H 1 noname 0.0634 32 H3 4.7153 -11.0856 6.0670 H 1 noname 0.0629 33 H4 7.4803 -13.4955 3.9971 H 1 noname 0.0629 34 H5 8.1991 -9.5545 4.1982 H 1 noname 0.0541 35 H6 8.7281 -11.1835 4.5802 H 1 noname 0.0541 36 H7 4.5311 -11.5454 3.1852 H 1 noname 0.1594 37 H8 7.1640 -8.5353 8.8303 H 1 noname 0.0879 38 H9 9.8740 -12.2253 7.9303 H 1 noname 0.0309 39 H10 8.8910 -12.7353 6.5413 H 1 noname 0.0309 40 H11 10.2890 -11.6593 6.2983 H 1 noname 0.0309 41 H12 3.4679 -12.5933 1.7234 H 1 noname 0.0631 42 H13 3.4579 -8.0363 0.8805 H 1 noname 0.2182 43 H14 0.4459 -9.4132 -0.3354 H 1 noname 0.0650 44 H15 1.3689 -13.3392 0.8184 H 1 noname 0.0622 45 H16 -0.1500 -11.7572 -0.2144 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 27 29 2 44 27 43 1 45 28 29 1 46 28 44 1 47 29 45 1 @SUBSTRUCTURE 1 noname 1