@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446240 42 46 1 SMALL USER_CHARGES @ATOM 1 Br1 5.9458 -5.6790 -3.4580 Br 1 noname -0.0507 2 C1 7.6288 -4.9699 -3.8220 C.2 1 noname -0.0015 3 C2 7.7638 -3.9108 -4.7370 C.2 1 noname 0.0101 4 C3 8.7699 -5.4919 -3.1829 C.2 1 noname -0.0073 5 C4 9.0338 -3.3787 -5.0110 C.2 1 noname 0.0190 6 C5 10.0569 -4.9688 -3.4478 C.2 1 noname -0.0016 7 O1 9.1698 -2.3626 -5.8910 O.3 1 noname -0.2841 8 C6 10.1698 -3.9037 -4.3709 C.2 1 noname 0.0097 9 C7 11.2039 -5.5008 -2.8078 C.2 1 noname 0.0836 10 N1 11.0958 -6.5278 -1.9176 N.2 1 noname -0.2139 11 N2 12.4449 -5.0098 -3.0627 N.2 1 noname -0.2239 12 C8 12.1298 -7.1168 -1.2535 C.2 1 noname 0.0951 13 C9 13.5169 -5.5428 -2.4406 C.2 1 noname 0.0991 14 N3 11.8417 -8.1498 -0.3864 N.3 1 noname -0.0760 15 C10 13.4108 -6.5947 -1.5315 C.2 1 noname 0.0317 16 C11 14.8590 -5.2197 -2.5296 C.2 1 noname 0.0961 17 C12 12.8068 -8.9008 0.3626 C.3 1 noname 0.0282 18 C13 10.4896 -8.5808 -0.1604 C.3 1 noname 0.0282 19 O2 14.6459 -6.9187 -1.0654 O.3 1 noname -0.3453 20 C14 15.5280 -6.0867 -1.6705 C.2 1 noname 0.1153 21 C15 15.5629 -4.2595 -3.2696 C.2 1 noname 0.0040 22 C16 12.6857 -10.3899 -0.0003 C.3 1 noname 0.0599 23 C17 10.3575 -10.0668 -0.5283 C.3 1 noname 0.0599 24 N4 16.8750 -6.0166 -1.5344 N.2 1 noname -0.1953 25 C18 16.9620 -4.2035 -3.1155 C.2 1 noname -0.0165 26 O3 11.3375 -10.8188 0.1827 O.3 1 noname -0.3786 27 C19 17.6010 -5.1005 -2.2334 C.2 1 noname 0.0141 28 H1 6.9437 -3.5247 -5.2070 H 1 noname 0.0661 29 H2 8.6608 -6.2619 -2.5198 H 1 noname 0.0642 30 H3 8.3297 -2.0535 -6.2910 H 1 noname 0.2181 31 H4 11.0828 -3.5006 -4.5869 H 1 noname 0.0657 32 H5 12.5947 -8.7838 1.4267 H 1 noname 0.0459 33 H6 13.8338 -8.6018 0.1937 H 1 noname 0.0459 34 H7 9.7495 -8.0217 -0.7343 H 1 noname 0.0459 35 H8 10.2525 -8.4607 0.8977 H 1 noname 0.0459 36 H9 15.0789 -3.6204 -3.9016 H 1 noname 0.0631 37 H10 12.9776 -10.5359 -1.0413 H 1 noname 0.0580 38 H11 13.3427 -10.9769 0.6407 H 1 noname 0.0580 39 H12 9.3624 -10.4228 -0.2603 H 1 noname 0.0580 40 H13 10.5065 -10.1918 -1.6024 H 1 noname 0.0580 41 H14 17.5100 -3.5184 -3.6375 H 1 noname 0.0639 42 H15 18.6140 -5.0624 -2.1164 H 1 noname 0.0840 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 7 30 1 13 8 31 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 12 14 1 19 12 15 2 20 13 16 1 21 13 15 1 22 14 17 1 23 14 18 1 24 15 19 1 25 16 20 2 26 16 21 1 27 17 22 1 28 17 32 1 29 17 33 1 30 18 23 1 31 18 34 1 32 18 35 1 33 19 20 1 34 20 24 1 35 21 25 2 36 21 36 1 37 22 26 1 38 22 37 1 39 22 38 1 40 23 26 1 41 23 39 1 42 23 40 1 43 24 27 2 44 25 27 1 45 25 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1